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8363 lines
618 KiB
8363 lines
618 KiB
SystemName # default value
|
|
SystemLabel CrBr3
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|
MPI.Nprocs.SIESTA 52 # default value
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|
SpinPolarized F # default value
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NonCollinearSpin F # default value
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SpinOrbit T
|
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#:block? SpinPolarized F
|
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#:defined? SpinPolarized F
|
|
#:block? NonCollinearSpin F
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|
#:defined? NonCollinearSpin F
|
|
#:defined? SpinOrbit T
|
|
#**Warning: FDF symbol 'SpinOrbit' is deprecated.
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#:block? Spin F
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|
#:defined? Spin F
|
|
# FDF symbol 'Spin' replaces 'SpinOrbit'.
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Spin spin-orbit # default value
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|
DebugObjects.Node 0 # default value
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|
DebugObjects F # default value
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|
XML.Write F # default value
|
|
timer_report_threshold 0.000000000 # default value
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|
UseParallelTimer T # default value
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|
UseTreeTimer F # default value
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|
timing-split-scf-steps F # default value
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|
use-walltime F # default value
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|
alloc_report_level 2
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alloc_report_threshold 0.000000000 # default value
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xc.functional GGA
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xc.authors PBE
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#:block? XC.hybrid F
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#:defined? XC.hybrid F
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#:block? XC.cocktail F
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#:defined? XC.cocktail F
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|
MM.Cutoff 30.00000000 Bohr # default value
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|
MM.UnitsEnergy eV # default value
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|
MM.UnitsDistance Ang # default value
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|
Atom.Debug F # default value
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|
WriteIonPlotFiles F # default value
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|
Atom.Debug.KB.Generation F # default value
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|
KB.New.Reference.Orbitals F # default value
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user-basis F # default value
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user-basis-netcdf F # default value
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#:block? DFTU.proj F
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#:defined? DFTU.proj F
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#:block? LDAU.proj F
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#:defined? LDAU.proj F
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Number_of_species 2
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%block Chemical_species_label
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1 24 Cr
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2 35 Br
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%endblock Chemical_species_label
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ReparametrizePseudos T # default value
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NewAParameter 0.1000000000E-02 # default value
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|
NewBParameter 0.1000000000E-01 # default value
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|
NewGridRmax 0.000000000 # default value
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Restricted.Radial.Grid T # default value
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Rmax.Radial.Grid 50.00000000 # default value
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PAO.BasisSize DZP
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PAO.BasisType split # default value
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PAO.SoftDefault T # default value
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PAO.SoftInnerRadius 0.9000000000 # default value
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PAO.SoftPotential 40.00000000 # default value
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PAO.SplitNorm 0.1500000000
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PAO.SplitNormH 0.5000000000
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PAO.Polarization.NonPerturbative F # default value
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PAO.NonPerturbative.Polarization.Orbitals F # default value
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PAO.Polarization.NonPerturbative.Fallback T # default value
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%block PAO.Basis
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Cr 3
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n=4 0 2
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9.7 8.00
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n=4 1 1
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#:(Backspace to) | n=4 1 1|
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n=4 1 1
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14.1
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n=3 2 2
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#:(Backspace to) | n=3 2 2|
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n=3 2 2
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7.2 3.91
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Br 2 # Species label, number of l-shells
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#:(Backspace to) |Br 2 # Species label, number of l-shells|
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Br 2 # Species label, number of l-shells
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n=4 0 2 # n, l, Nzeta
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5.310 3.472
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1.000 1.000
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n=4 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
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6.991 4.033
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1.000 1.000
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%endblock PAO.Basis
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LDAU.ProjectorGenerationMethod 2 # default value
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DFTU.ProjectorGenerationMethod 2 # default value
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LDAU.EnergyShift 0.5000000000E-01 Ry # default value
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DFTU.EnergyShift 0.5000000000E-01 Ry # default value
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LDAU.CutoffNorm 0.9000000000 # default value
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DFTU.CutoffNorm 0.9000000000 # default value
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PAO.SoftDefault T # default value
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PAO.SoftInnerRadius 0.9000000000 # default value
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PAO.SoftPotential 40.00000000 # default value
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LDAU.ThresholdTol 0.1000000000E-01 # default value
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DFTU.ThresholdTol 0.1000000000E-01 # default value
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LDAU.PopTol 0.1000000000E-02 # default value
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DFTU.PopTol 0.1000000000E-02 # default value
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LDAU.PotentialShift F # default value
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DFTU.PotentialShift F # default value
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LDAU.FirstIteration F # default value
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DFTU.FirstIteration F # default value
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FilterCutoff 0.000000000 Ry # default value
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FilterTol 0.000000000 Ry # default value
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PAO.SplitValence.Legacy F # default value
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PAO.SplitTailNorm T # default value
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spin-orbit-strength 1.000000000 # default value
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Use.PSML.KB.Projectors F # default value
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Use.PSML.Vlocal F # default value
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PSML.KB.Projectors F # default value
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PSML.Vlocal F # default value
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vlocal-from-chlocal F # default value
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Rmax.PS.Check 49.93037601 Bohr # default value
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Vlocal.Fit.3derivs F # default value
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chlocal-use-charge-cutoff-for-vlocal-fit F # default value
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use-charge-cutoff-for-large-core F # default value
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Atom.Ignore.Ghosts F # default value
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KB.Rmax 0.000000000 Bohr # default value
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PAO.EnergyShift 0.1469972887E-02 Ry
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# above item originally: PAO.EnergyShift 20.00000000 meV
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PAO.Filter F # default value
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PAO.Filter F # default value
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PAO.Filter F # default value
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PAO.Filter F # default value
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PAO.Filter F # default value
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PAO.OldStylePolorbs F
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Vna.Filter F # default value
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PCC.Filter F # default value
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FilterCutoff 0.000000000 Ry # default value
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FilterTol 0.000000000 Ry # default value
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PAO.SplitValence.Legacy F # default value
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PAO.SplitTailNorm T # default value
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spin-orbit-strength 1.000000000 # default value
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Use.PSML.KB.Projectors F # default value
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Use.PSML.Vlocal F # default value
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PSML.KB.Projectors F # default value
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PSML.Vlocal F # default value
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vlocal-from-chlocal F # default value
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Rmax.PS.Check 49.93037601 Bohr # default value
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Vlocal.Fit.3derivs F # default value
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chlocal-use-charge-cutoff-for-vlocal-fit F # default value
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use-charge-cutoff-for-large-core F # default value
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Atom.Ignore.Ghosts F # default value
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KB.Rmax 0.000000000 Bohr # default value
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PAO.EnergyShift 0.1469972887E-02 Ry
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# above item originally: PAO.EnergyShift 20.00000000 meV
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PAO.Filter F # default value
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PAO.Filter F # default value
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PAO.Filter F # default value
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PAO.Filter F # default value
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PAO.OldStylePolorbs F
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PAO.Filter F # default value
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Vna.Filter F # default value
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PCC.Filter F # default value
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PAO.BasisType split # default value
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Debug.Elec.Corr F # default value
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Atom-Setup-Only F # default value
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UseStructFile F # default value
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MD.UseStructFile F # default value
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#:block? LatticeParameters F
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%block LatticeVectors
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LatticeConstant 12.22652803 Bohr
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# above item originally: LatticeConstant 6.470000000 Ang
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1.000000000 0.000000000 0.000000000
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-0.500000000 0.866025404 0.000000000
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0.000000000 0.000000000 4.6367
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%endblock LatticeVectors
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AtomicCoordinatesFormat Fractional
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NumberOfAtoms 8
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#:block? AtomicCoordinatesOrigin F
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#:defined? AtomicCoordinatesOrigin F
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ZM.UnitsLength Bohr # default value
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ZM.UnitsAngle rad # default value
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ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value
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ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value
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ZM.MaxDisplLength 0.2000000000 Bohr # default value
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ZM.MaxDisplAngle 0.3000000000E-02 rad # default value
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ZM.CalcAllForces F # default value
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%block AtomicCoordinatesAndAtomicSpecies
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0.000003318 -0.000003321 -0.000000001 1
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0.666663401 0.333336601 -0.000000001 1
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0.333328439 0.014074313 -0.048338100 2
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-0.014069733 0.319263620 -0.048338100 2
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0.680740971 0.666661782 -0.048338100 2
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0.333338217 0.319259032 0.048338100 2
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0.680736378 0.014069730 0.048338100 2
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-0.014074312 0.666671560 0.048338100 2
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%endblock AtomicCoordinatesAndAtomicSpecies
|
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MD.UseSaveXV T
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MD.UseSaveZM F # default value
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WriteCoorInitial T
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MD.TypeOfRun cg
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MD.TypeOfRun cg
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MD.InitialTimeStep 1 # default value
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MD.FinalTimeStep 1 # default value
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MD.TypeOfRun cg
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MaxBondDistance 6.000000000 Bohr # default value
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Output-Structure-Only F # default value
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WriteCoorXmol T
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#:physical? MaxWalltime F
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MaxWalltime 0.1797693135+309 # default value
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#:physical? MaxWalltime.Slack F
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MaxWalltime.Slack 5.000000000 # default value
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HSetupOnly F # default value
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LongOutput F # default value
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WriteDenchar F # default value
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WriteMullikenPop 1
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WriteOrbMom F # default value
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WriteHirshfeldPop F # default value
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WriteVoronoiPop F # default value
|
|
PartialChargesAtEveryGeometry F # default value
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|
PartialChargesAtEveryScfStep F # default value
|
|
MeshCutoff 1300.000000 Ry
|
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# above item originally: MeshCutoff 1300.000000 Ry
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NetCharge 0.000000000 # default value
|
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MinSCFIterations 0 # default value
|
|
MaxSCFIterations 350
|
|
SCF.MustConverge T # default value
|
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#:block? TS.MixH F
|
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#:defined? TS.MixH F
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#:block? MixHamiltonian F
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|
#:defined? MixHamiltonian F
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#:block? MixCharge F
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#:defined? MixCharge F
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TS.MixH T # default value
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MixHamiltonian T # default value
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MixCharge F # default value
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SCF.Mix hamiltonian
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Compat-pre-v4-DM-H F # default value
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|
SCF.MixAfterConvergence F # default value
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|
SCF.Recompute-H-After-Scf F # default value
|
|
DM.NumberPulay 3
|
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DM.NumberBroyden 0 # default value
|
|
DM.FIRE.Mixing F # default value
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DM.MixSCF1 T # default value
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SCF.Mix.First T # default value
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SCF.Mix.First.Force F # default value
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DM.PulayOnFile F # default value
|
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DM.MixingWeight 0.3000000000
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DM.OccupancyTolerance 0.1000000000E-11 # default value
|
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DM.NumberKick 0 # default value
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DM.KickMixingWeight 0.5000000000 # default value
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DM.RequireHarrisConvergence F # default value
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|
SCF.Harris.Converge F # default value
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DM.HarrisTolerance 0.7349864435E-05 Ry # default value
|
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SCF.Harris.Tolerance 0.7349864435E-05 Ry # default value
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SCF.DM.Converge T # default value
|
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DM.Tolerance 0.1000000000E-03
|
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SCF.DM.Tolerance 0.1000000000E-03 # default value
|
|
SCF.EDM.Converge F # default value
|
|
SCF.EDM.Tolerance 0.7349864435E-04 Ry # default value
|
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SCF.H.Converge T
|
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SCF.H.Tolerance 0.7349864435E-06 Ry
|
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# above item originally: SCF.H.Tolerance 0.1000000000E-04 eV
|
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DM.RequireEnergyConvergence F # default value
|
|
SCF.FreeE.Converge F # default value
|
|
DM.EnergyTolerance 0.7349864435E-05 Ry # default value
|
|
SCF.FreeE.Tolerance 0.7349864435E-05 Ry # default value
|
|
MonitorForcesInSCF F # default value
|
|
SCF.MonitorForces F # default value
|
|
DFTD3 F # default value
|
|
UseSaveData T
|
|
#:defined? UseSaveData T
|
|
DM.UseSaveDM T # default value
|
|
NeglNonOverlapInt F # default value
|
|
SolutionMethod diagon
|
|
ElectronicTemperature 0.6333623127E-04 Ry
|
|
# above item originally: ElectronicTemperature 10.00000000 K
|
|
FixSpin F # default value
|
|
Spin.Fix F # default value
|
|
SOC.Split.SR.SO F # default value
|
|
ON.MaxNumIter 1000 # default value
|
|
ON.etol 0.1000000000E-07 # default value
|
|
ON.eta 0.000000000 Ry # default value
|
|
ON.eta_alpha 0.000000000 Ry # default value
|
|
ON.eta_beta 0.000000000 Ry # default value
|
|
On.RcLWF 9.500000000 Bohr # default value
|
|
ON.UseSaveLWF T # default value
|
|
ON.functional kim # default value
|
|
ON.ChemicalPotentialUse F # default value
|
|
ON.ChemicalPotential F # default value
|
|
ON.ChemicalPotentialRc 9.500000000 Bohr # default value
|
|
ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value
|
|
ON.ChemicalPotentialOrder 100 # default value
|
|
TDED.WF.Initialize F # default value
|
|
TDED.Saverho F # default value
|
|
TDED.Nsaverho 100 # default value
|
|
TDED.Write.Etot T # default value
|
|
TDED.Write.Eig F # default value
|
|
TDED.Write.Dipole F # default value
|
|
TDED.Extrapolate F # default value
|
|
TDED.TimeStep 0.1000000000E-02 fs # default value
|
|
TDED.Nsteps 1 # default value
|
|
TDED.Extrapolate.Substeps 3 # default value
|
|
TDED.Inverse.Linear T # default value
|
|
TDED.WF.Save F # default value
|
|
MD.VariableCell T
|
|
compat-pre-v4-dynamics F # default value
|
|
MD.TypeOfRun cg
|
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MD.UseSaveCG T # default value
|
|
Optim.Broyden F # default value
|
|
#:block? Optim.Broyden F
|
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#:defined? Optim.Broyden F
|
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MD.NumCGsteps 1000
|
|
MD.Steps 1000 # default value
|
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MD.MaxCGDispl 0.1889726125E-02 Bohr
|
|
# above item originally: MD.MaxCGDispl 0.1000000000E-02 Ang
|
|
MD.MaxDispl 0.1889726125E-02 Bohr # default value
|
|
MD.MaxForceTol 0.3889380762E-04 Ry/Bohr
|
|
# above item originally: MD.MaxForceTol 0.1000000000E-02 eV/Ang
|
|
MD.MaxStressTol 0.3398930922E-05 Ry/Bohr**3
|
|
# above item originally: MD.MaxStressTol 0.5000000000E-01 GPa
|
|
GeometryMustConverge F # default value
|
|
MD.InitialTimeStep 1 # default value
|
|
#:block? MD.Steps F
|
|
#:defined? MD.Steps F
|
|
MD.FinalTimeStep 1 # default value
|
|
MD.LengthTimeStep 1.000000000 fs # default value
|
|
MD.Quench F # default value
|
|
MD.FireQuench F # default value
|
|
MD.InitialTemperature 0.000000000 K # default value
|
|
MD.TargetTemperature 0.000000000 K # default value
|
|
#:block? MD.TargetPressure F
|
|
#:defined? MD.TargetPressure F
|
|
MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value
|
|
Target.Pressure 0.000000000 Ry/Bohr**3 # default value
|
|
MD.NoseMass 100.0000000 Ry*fs**2 # default value
|
|
MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value
|
|
MD.AnnealOption TemperatureAndPressure # default value
|
|
MD.TauRelax 100.0000000 fs # default value
|
|
MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value
|
|
MD.FCDispl 0.4000000000E-01 Bohr # default value
|
|
MD.FCfirst 1 # default value
|
|
MD.FClast 8 # default value
|
|
UseSpatialDecomposition F # default value
|
|
UseDomainDecomposition F # default value
|
|
SCF.Mix.Spin all # default value
|
|
Mixer.Debug F # default value
|
|
Mixer.Debug.MPI F # default value
|
|
DM.NumberPulay 3
|
|
DM.NumberBroyden 0 # default value
|
|
DM.MixingWeight 0.3000000000
|
|
DM.NumberKick 0 # default value
|
|
DM.KickMixingWeight 0.5000000000 # default value
|
|
SCF.LinearMixingAfterPulay F # default value
|
|
SCF.MixingWeightAfterPulay 0.3000000000 # default value
|
|
SCF.Mixer.History 8
|
|
SCF.Mixer.Weight 0.2000000000
|
|
SCF.Mixer.Kick 20
|
|
SCF.Mixer.Kick.Weight 0.5000000000 # default value
|
|
SCF.Mixer.Restart 0 # default value
|
|
SCF.Mixer.Restart.Save 1 # default value
|
|
SCF.Mixer.Method Pulay # default value
|
|
SCF.Mixer.Variant original # default value
|
|
SCF.Mixer.Linear.After -1 # default value
|
|
SCF.Mixer.Linear.After.Weight 0.3000000000 # default value
|
|
#:block? ChargeGeometries F
|
|
#:defined? ChargeGeometries F
|
|
#:block? ChargeGeometries F
|
|
#:defined? ChargeGeometries F
|
|
BulkBias.V 0.000000000 Ry # default value
|
|
BulkBias.Voltage 0.000000000 Ry # default value
|
|
BulkBias.Tolerance 0.1000000000E-14 # default value
|
|
BulkBias.Current T # default value
|
|
Harris_functional F # default value
|
|
ForceAuxCell F # default value
|
|
#:block? Optim.Broyden.History.Steps F
|
|
#:defined? Optim.Broyden.History.Steps F
|
|
#:block? Optim.Broyden.Cycle.On.Maxit F
|
|
#:defined? Optim.Broyden.Cycle.On.Maxit F
|
|
#:block? Optim.Broyden.Variable.Weight F
|
|
#:defined? Optim.Broyden.Variable.Weight F
|
|
#:block? Optim.Broyden.Debug F
|
|
#:defined? Optim.Broyden.Debug F
|
|
#:block? Optim.Broyden.Initial.Inverse.Jacobian F
|
|
#:defined? Optim.Broyden.Initial.Inverse.Jacobian F
|
|
Write.Kpoints F # default value
|
|
Write.Forces T
|
|
Write.DM T # default value
|
|
Write.DM.End.Of.Cycle T # default value
|
|
Write.H F # default value
|
|
Write.H.End.Of.Cycle F # default value
|
|
Write.DM.NetCDF T
|
|
WriteDM.History.NetCDF F # default value
|
|
WriteDMHS.NetCDF T
|
|
WriteDMHS.History.NetCDF F # default value
|
|
SCF.Read.Charge.NetCDF F # default value
|
|
SCF.Read.Deformation.Charge.NetCDF F # default value
|
|
Write.TSHS.History F # default value
|
|
SaveInitialChargeDensity F # default value
|
|
AnalyzeChargeDensityOnly F # default value
|
|
UseNewDiagk F # default value
|
|
Diag.WFS.Cache none # default value
|
|
WriteBands F # default value
|
|
WriteKbands F # default value
|
|
WriteEigenvalues F # default value
|
|
WriteCoorStep F # default value
|
|
WriteMDhistory T
|
|
WriteMDXmol T
|
|
WriteOrbitalIndex T # default value
|
|
Write.Graphviz none # default value
|
|
WriteCoorStep F # default value
|
|
SaveHS T
|
|
ReInitialiseDM T # default value
|
|
DM.AllowReuse T # default value
|
|
DM.AllowExtrapolation T # default value
|
|
DM.History.Depth 1 # default value
|
|
DM.NormalizationTolerance 0.1000000000E-04 # default value
|
|
DM.NormalizeDuringSCF T # default value
|
|
MullikenInSCF F # default value
|
|
SpinInSCF T # default value
|
|
WarningMinimumAtomicDistance 1.000000000 Bohr # default value
|
|
BornCharge F # default value
|
|
ChangeKgridInMD T # default value
|
|
MD.RelaxCellOnly F # default value
|
|
MD.RemoveIntraMolecularPressure F # default value
|
|
COOP.Write F # default value
|
|
SaveRho F # default value
|
|
SaveDeltaRho F # default value
|
|
SaveRhoXC F # default value
|
|
SaveElectrostaticPotential T
|
|
SaveNeutralAtomPotential F # default value
|
|
SaveTotalPotential T
|
|
SaveIonicCharge F # default value
|
|
SaveBaderCharge F # default value
|
|
SaveTotalCharge F # default value
|
|
Siesta2Wannier90.WriteMmn F # default value
|
|
Siesta2Wannier90.WriteUnk F # default value
|
|
Siesta2Wannier90.WriteAmn F # default value
|
|
Siesta2Wannier90.WriteEig F # default value
|
|
#:block? Siesta2Wannier90.NumberOfBandsUp F
|
|
#:defined? Siesta2Wannier90.NumberOfBandsUp F
|
|
#:block? Siesta2Wannier90.NumberOfBandsDown F
|
|
#:defined? Siesta2Wannier90.NumberOfBandsDown F
|
|
#:block? Siesta2Wannier90.NumberOfBands F
|
|
#:defined? Siesta2Wannier90.NumberOfBands F
|
|
Siesta2Wannier90.NumberOfBandsUp 0 # default value
|
|
Siesta2Wannier90.NumberOfBandsDown 0 # default value
|
|
Siesta2Wannier90.NumberOfBands 0 # default value
|
|
CDF.Save T
|
|
CDF.Compress 0 # default value
|
|
CDF.MPI F # default value
|
|
CDF.Read.Parallel F # default value
|
|
#:block-line-count? Wannier.Manifolds 0
|
|
Wannier.Manifolds.R.between F # default value
|
|
Wannier.Manifold.IndexPerturbed 1 # default value
|
|
Wannier.Mmn.Diagonal F # default value
|
|
DM.AllowReuse T # default value
|
|
DM.AllowExtrapolation T # default value
|
|
DM.AllowExtrapolation F # default value
|
|
NumberOfEigenStates 108 # default value
|
|
RcSpatial 0.000000000 Bohr # default value
|
|
ProcessorGridX 1 # default value
|
|
ProcessorGridY 1 # default value
|
|
ProcessorGridZ 1 # default value
|
|
FFT.ProcessorY.traditional F # default value
|
|
processorY 4 # default value
|
|
blocksize 2 # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
#:block? ProjectedDensityOfStates F
|
|
#:block? LocalDensityOfStates F
|
|
Diag.ParallelOverK T
|
|
Diag.ProcessorY 4 # default value
|
|
Diag.BlockSize 2 # default value
|
|
Diag.Use2D T # default value
|
|
Diag.UpperLower lower # default value
|
|
Diag.DivideAndConquer T # default value
|
|
Diag.MRRR F # default value
|
|
Diag.NoExpert F # default value
|
|
Diag.Algorithm Divide-and-Conquer # default value
|
|
Diag.AbsTol 0.1000000000E-15 # default value
|
|
Diag.OrFac 0.1000000000E-05 # default value
|
|
Diag.Memory 1.000000000 # default value
|
|
#:block? BandLines F
|
|
#:defined? BandLines F
|
|
#:block? BandPoints F
|
|
#:defined? BandPoints F
|
|
LongOutput F # default value
|
|
WriteWaveFunctions F # default value
|
|
#:block-line-count? MetaForce (iirrr) 0
|
|
%block Geometry.Constraints
|
|
cell-angle gamma
|
|
cell-vector C
|
|
%endblock Geometry.Constraints
|
|
%block Geometry.Constraints
|
|
cell-angle gamma
|
|
cell-vector C
|
|
%endblock Geometry.Constraints
|
|
#:block? TS.BufferAtomsLeft F
|
|
#:defined? TS.BufferAtomsLeft F
|
|
#:block? TS.BufferAtomsRight F
|
|
#:defined? TS.BufferAtomsRight F
|
|
#:list? TS.Atoms.Buffer F
|
|
TS.HS.Save F # default value
|
|
TS.DE.Save F # default value
|
|
TS.onlyS F # default value
|
|
TS.S.Save F # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
AtomicCoordinatesFormat Fractional
|
|
AtomCoorFormatOut Fractional # default value
|
|
LatticeConstant 12.22652803 Bohr
|
|
# above item originally: LatticeConstant 6.470000000 Ang
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
File.DM.Init CrBr3.DM # default value
|
|
DM.Init atomic # default value
|
|
DM.Init.RandomStates 0 # default value
|
|
Sonly F # default value
|
|
Debug.DHSCF F # default value
|
|
MeshSubDivisions 2 # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
DirectPhi F # default value
|
|
SimulateDoping F # default value
|
|
Slab.DipoleCorrection none # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
SingleExcitation F # default value
|
|
OccupationFunction FD # default value
|
|
OccupationFunction FD # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
#:list? Grid.CellSampling F
|
|
MD.ConstantVolume F # default value
|
|
MD.PreconditionVariableCell 9.448634400 Bohr # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
%block kgrid.MonkhorstPack
|
|
90 0 0
|
|
0 90 0
|
|
0 0 1
|
|
%endblock kgrid.MonkhorstPack
|
|
Spin.Spiral F # default value
|
|
TimeReversalSymmetryForKpoints F # default value
|
|
#:list? TS.kgrid.MonkhorstPack F
|
|
#:block? TS.kgrid.Cutoff F
|
|
#:defined? TS.kgrid.Cutoff F
|
|
#:block? TS.kgrid.File F
|
|
#:defined? TS.kgrid.File F
|
|
debug-folding F # default value
|
|
Save.Overlap.Gradient F # default value
|
|
Sonly F # default value
|
|
UseDIISforDMExtrapolation T # default value
|
|
UseSVDExperimental F # default value
|
|
UseSVD T # default value
|
|
Sonly F # default value
|
|
#:list? Mesh.Sizes F
|
|
#:block? MeshSizes F
|
|
#:defined? MeshSizes F
|
|
XC.Use.BSC.CellXC F # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
PROCS_PER_NODE 4 # default value
|
|
Read-H-from-file F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
timing-split-scf-steps F # default value
|
|
compute-forces T # default value
|
|
Read-H-from-file F # default value
|
|
WriteCoorXmol T
|
|
WriteCoorCerius F # default value
|
|
BasisPressure 0.2000000000 GPa # default value
|
|
OpticalCalculation F # default value
|
|
SaveGridFunc.Format binary # default value
|
|
SaveGridFunc.Format binary # default value
|