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added test run for Fermi energy shift

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class-solution
Daniel Pozsar 2 months ago
parent 93dfa2e2ad
commit 0f4d249dbd
3 changed files with 239 additions and 199 deletions
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Fe3GeTe2_notebook.pickle
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239
out with HK = HK + Ef * SK.txt
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@ -0,0 +1,239 @@
Magnetic entities integrated.
Pairs integrated.
Magnetic parameters calculated.
##################################################################### GROGU OUTPUT #############################################################################
================================================================================================================================================================
Input file:
/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
Output file:
./Fe3GeTe2_notebook.pickle
Number of nodes in the parallel cluster: 1
================================================================================================================================================================
Cell [Ang]:
[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
================================================================================================================================================================
DFT axis:
[0 0 1]
Quantization axis and perpendicular rotation directions:
[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
================================================================================================================================================================
Parameters for the contour integral:
Number of k points: 15
k point directions: xy
Ebot: -13
Eset: 300
Esetp: 1000
================================================================================================================================================================
Atomic information:
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(2) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032
[4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708
[5]Fe(1) 1.8954667088117545 1.0943913231921656 10.285002698393109
================================================================================================================================================================
Exchange [meV]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324
Isotropic: 3.7364077022979965
DMI: [1.50680376e-04 6.63325925e-06 2.14458459e-07]
Symmetric-anisotropy: [ 7.51357435e-02 -7.11950712e-07 3.59136771e-08 -7.11950712e-07
7.51324470e-02 3.13082991e-08 3.59136771e-08 3.13082991e-08
-1.50268191e-01]
J: [ 3.81154345e+00 -7.11950712e-07 3.59136771e-08 -7.11950712e-07
3.81154015e+00 3.13082991e-08 3.59136771e-08 3.13082991e-08
3.58613951e+00]
Energies for debugging:
array([[ 3.58613658e-03, 1.50649068e-07, -1.50711685e-07,
3.58823154e-03],
[ 3.58614245e-03, -6.66917293e-09, 6.59734558e-09,
3.58823758e-03],
[ 4.03484876e-03, 9.26409172e-10, 4.97492253e-10,
4.03484931e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00358824, 0.00403485, 0.00358614])
Test J_xx = E(y,z) = E(z,y)
0.003588237582808751 0.004034849308800343
[3]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.5835033632437767
Isotropic: 1.3665069721027028
DMI: [ 6.01665372e-02 -1.04123577e-01 -2.32184533e-06]
Symmetric-anisotropy: [ 0.00046905 0.00297291 -0.00117676 0.00297291 -0.00302165 -0.0006331
-0.00117676 -0.0006331 0.0025526 ]
J: [ 1.36697602e+00 2.97290780e-03 -1.17675699e-03 2.97290780e-03
1.36348532e+00 -6.33095832e-04 -1.17675699e-03 -6.33095832e-04
1.36905957e+00]
Energies for debugging:
array([[ 1.36869655e-03, 6.07996330e-05, -5.95334413e-05,
1.36354141e-03],
[ 1.36942260e-03, 1.05300334e-04, -1.02946820e-04,
1.36707747e-03],
[ 1.36342924e-03, -2.97522965e-06, -2.97058595e-06,
1.36687457e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136708, 0.00136343, 0.0013687 ])
Test J_xx = E(y,z) = E(z,y)
0.0013670774733037568 0.0013668745662554472
[4]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.583501767937866
Isotropic: 1.3665590525954592
DMI: [-6.01423084e-02 1.04104179e-01 -2.13066078e-06]
Symmetric-anisotropy: [ 0.0004341 0.00297286 0.00136618 0.00297286 -0.00305201 0.00083159
0.00136618 0.00083159 0.00261791]
J: [1.36699315e+00 2.97285931e-03 1.36618160e-03 2.97285931e-03
1.36350704e+00 8.31592395e-04 1.36618160e-03 8.31592395e-04
1.36917697e+00]
Energies for debugging:
array([[ 1.36884061e-03, -6.09739008e-05, 5.93107160e-05,
1.36356111e-03],
[ 1.36951332e-03, -1.05470361e-04, 1.02737998e-04,
1.36708800e-03],
[ 1.36345297e-03, -2.97498997e-06, -2.97072865e-06,
1.36689830e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136709, 0.00136345, 0.00136884])
Test J_xx = E(y,z) = E(z,y)
0.0013670880049909515 0.001366898297231859
[3]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.5834973202859075
Isotropic: 1.3666275581659808
DMI: [-1.20163250e-01 -3.54573594e-06 6.70818449e-07]
Symmetric-anisotropy: [-4.78793224e-03 -5.40296355e-06 4.35410484e-06 -5.40296355e-06
2.17809565e-03 1.46954942e-03 4.35410484e-06 1.46954942e-03
2.60983659e-03]
J: [ 1.36183963e+00 -5.40296355e-06 4.35410484e-06 -5.40296355e-06
1.36880565e+00 1.46954942e-03 4.35410484e-06 1.46954942e-03
1.36923739e+00]
Energies for debugging:
array([[ 1.36990885e-03, -1.21632799e-04, 1.18693700e-04,
1.36893010e-03],
[ 1.36856594e-03, -8.08368896e-10, -7.89984078e-09,
1.36187154e-03],
[ 1.36868121e-03, 6.07378200e-09, 4.73214510e-09,
1.36180771e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136187, 0.00136868, 0.00136991])
Test J_xx = E(y,z) = E(z,y)
0.00136187154036587 0.0013618077114880157
[4]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.583495745338251
Isotropic: 1.3666148028343932
DMI: [ 1.20163013e-01 -6.22809007e-06 4.59622024e-07]
Symmetric-anisotropy: [-4.76680949e-03 -5.40568363e-06 4.15669294e-06 -5.40568363e-06
2.20342253e-03 -1.46945257e-03 4.15669294e-06 -1.46945257e-03
2.56338696e-03]
J: [ 1.36184799e+00 -5.40568363e-06 4.15669294e-06 -5.40568363e-06
1.36881823e+00 -1.46945257e-03 4.15669294e-06 -1.46945257e-03
1.36917819e+00]
Energies for debugging:
array([[ 1.36992100e-03, 1.21632465e-04, -1.18693560e-04,
1.36894224e-03],
[ 1.36843538e-03, 2.07139714e-09, -1.03847830e-08,
1.36187518e-03],
[ 1.36869421e-03, 5.86530565e-09, 4.94606160e-09,
1.36182081e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136188, 0.00136869, 0.00136992])
Test J_xx = E(y,z) = E(z,y)
0.0013618751762170837 0.0013618208104796187
[3]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.583541444641373
Isotropic: 1.3663664851465724
DMI: [6.01418914e-02 1.04129666e-01 1.11624086e-06]
Symmetric-anisotropy: [ 0.00044657 -0.00296955 0.00117251 -0.00296955 -0.00303728 -0.00083176
0.00117251 -0.00083176 0.00259071]
J: [ 1.36681306e+00 -2.96954847e-03 1.17250768e-03 -2.96954847e-03
1.36332921e+00 -8.31759183e-04 1.17250768e-03 -8.31759183e-04
1.36895719e+00]
Energies for debugging:
array([[ 1.36864715e-03, 6.09736506e-05, -5.93101323e-05,
1.36338366e-03],
[ 1.36926723e-03, -1.05302174e-04, 1.02957159e-04,
1.36692240e-03],
[ 1.36327476e-03, 2.97066471e-06, 2.96843223e-06,
1.36670371e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136692, 0.00136327, 0.00136865])
Test J_xx = E(y,z) = E(z,y)
0.0013669224001181225 0.0013667037105967244
[4]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.5835398672184064
Isotropic: 1.3663569094972243
DMI: [-6.01699640e-02 -1.04105528e-01 -7.75522025e-07]
Symmetric-anisotropy: [ 0.00045093 -0.00296959 -0.00137041 -0.00296959 -0.0030254 0.00063314
-0.00137041 0.00063314 0.00257447]
J: [ 1.36680784e+00 -2.96958730e-03 -1.37041361e-03 -2.96958730e-03
1.36333151e+00 6.33143106e-04 -1.37041361e-03 6.33143106e-04
1.36893138e+00]
Energies for debugging:
array([[ 1.36852649e-03, -6.08031071e-05, 5.95368209e-05,
1.36338712e-03],
[ 1.36933627e-03, 1.05475941e-04, -1.02735114e-04,
1.36691071e-03],
[ 1.36327590e-03, 2.96881177e-06, 2.97036282e-06,
1.36670497e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136691, 0.00136328, 0.00136853])
Test J_xx = E(y,z) = E(z,y)
0.0013669107098080865 0.001366704969722615
[4]Fe(2) [5]Fe(1) [-2 0 0] d [Ang] 5.951322298958084
Isotropic: -0.0034746104317761807
DMI: [-0.00564163 0.00190664 0.00218617]
Symmetric-anisotropy: [ 1.71572275e-04 -1.64462154e-04 -6.17520368e-05 -1.64462154e-04
5.31812409e-05 2.26715191e-04 -6.17520368e-05 2.26715191e-04
-2.24753515e-04]
J: [-3.30303816e-03 -1.64462154e-04 -6.17520368e-05 -1.64462154e-04
-3.42142919e-03 2.26715191e-04 -6.17520368e-05 2.26715191e-04
-3.69936395e-03]
Energies for debugging:
array([[-3.70537194e-06, -5.86835019e-06, 5.41491981e-06,
-3.68176164e-06],
[-3.69335596e-06, -1.84488317e-06, 1.96838725e-06,
-3.62869748e-06],
[-3.16109674e-06, 2.35062932e-06, -2.02170502e-06,
-2.97737884e-06]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-3.62869748e-06, -3.16109674e-06, -3.70537194e-06])
Test J_xx = E(y,z) = E(z,y)
-3.628697478791367e-06 -2.977378835723539e-06
[4]Fe(2) [5]Fe(1) [-3 0 0] d [Ang] 9.638732176310562
Isotropic: 0.00557283408339648
DMI: [-0.00306844 0.00323139 0.00243485]
Symmetric-anisotropy: [ 0.00095486 -0.00049048 -0.00010491 -0.00049048 -0.00065003 -0.00015335
-0.00010491 -0.00015335 -0.00030483]
J: [ 0.00652769 -0.00049048 -0.00010491 -0.00049048 0.0049228 -0.00015335
-0.00010491 -0.00015335 0.00526801]
Energies for debugging:
array([[ 5.39229066e-06, -2.91508841e-06, 3.22178614e-06,
4.70355358e-06],
[ 5.14372081e-06, -3.12647464e-06, 3.33630142e-06,
6.55373590e-06],
[ 5.14204978e-06, 2.92533702e-06, -1.94436895e-06,
6.50165378e-06]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([6.55373590e-06, 5.14204978e-06, 5.39229066e-06])
Test J_xx = E(y,z) = E(z,y)
6.553735898142947e-06 6.501653779660145e-06
================================================================================================================================================================
Runtime information:
Total runtime: 350.25778825 s
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Initial setup: 0.13192529200000003 s
Hamiltonian conversion and XC field extraction: 0.516 s
Pair and site datastructure creatrions: 0.060 s
k set cration and distribution: 0.045 s
Rotating XC potential: 0.247 s
Greens function inversion: 349.010 s
Calculate energies and magnetic components: 0.248 s

199
temp.txt
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@ -1,199 +0,0 @@
Magnetic entities integrated.
Pairs integrated.
Magnetic parameters calculated.
##################################################################### GROGU OUTPUT #############################################################################
================================================================================================================================================================
Input file:
/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
Output file:
./Fe3GeTe2.pickle
Number of nodes in the parallel cluster: 1
================================================================================================================================================================
Cell [Ang]:
[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
================================================================================================================================================================
DFT axis:
[0 0 1]
Quantization axis and perpendicular rotation directions:
[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
================================================================================================================================================================
Parameters for the contour integral:
Number of k points: 20
k point directions: xy
Ebot: -13
Eset: 100
Esetp: 10000
================================================================================================================================================================
Atomic information:
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(2) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032
[4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708
[5]Fe(2) 1.8954667088117545 1.0943913231921656 10.285002698393109
================================================================================================================================================================
Exchange [meV]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324
Isotropic: -61.498296406506675
DMI: [-9.32930006e-01 -6.96988637e-04 -1.36689594e-06]
Symmetric-anisotropy: [ 3.64026416e-01 -9.75305726e-05 1.03837928e-05 -9.75305726e-05
2.98408661e+00 -2.59876808e-05 1.03837928e-05 -2.59876808e-05
-3.34811302e+00]
J: [-6.11342700e+01 -9.75305726e-05 1.03837928e-05 -9.75305726e-05
-5.85142098e+01 -2.59876808e-05 1.03837928e-05 -2.59876808e-05
-6.48464094e+01]
Energies for debugging:
array([[-6.21997924e-02, -9.32904018e-04, 9.32955993e-04,
-6.14479990e-02],
[-6.74930265e-02, 6.86604844e-07, -7.07372430e-07,
-6.66882231e-02],
[-5.55804206e-02, 9.61636767e-08, 9.88974686e-08,
-5.55803169e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06668822, -0.05558042, -0.06219979])
Test J_xx = E(y,z) = E(z,y)
-0.06668822305594396 -0.055580316925466514
[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.5835033632437767
Isotropic: -60.54618555554936
DMI: [ 3.78486756e+00 -6.14165405e+00 5.59099134e-04]
Symmetric-anisotropy: [ 0.20417082 0.07119707 -0.09312132 0.07119707 0.01235531 -0.04251649
-0.09312132 -0.04251649 -0.21652613]
J: [-6.03420147e+01 7.11970660e-02 -9.31213222e-02 7.11970660e-02
-6.05338303e+01 -4.25164858e-02 -9.31213222e-02 -4.25164858e-02
-6.07627117e+01]
Energies for debugging:
array([[-6.08726017e-02, 3.82738404e-03, -3.74235107e-03,
-6.11758535e-02],
[-6.06528217e-02, 6.23477538e-03, -6.04853273e-03,
-6.08746935e-02],
[-5.98918070e-02, -7.06379668e-05, -7.17561651e-05,
-5.98093360e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06087469, -0.05989181, -0.0608726 ])
Test J_xx = E(y,z) = E(z,y)
-0.06087469345892933 -0.05980933600539501
[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.583501767937866
Isotropic: -60.54212757392337
DMI: [-3.79967167e+00 6.15419703e+00 5.59764090e-04]
Symmetric-anisotropy: [ 0.20573682 0.0711945 0.08981327 0.0711945 0.0059668 0.03643624
0.08981327 0.03643624 -0.21170362]
J: [-6.03363908e+01 7.11945020e-02 8.98132684e-02 7.11945020e-02
-6.05361608e+01 3.64362362e-02 8.98132684e-02 3.64362362e-02
-6.07538312e+01]
Energies for debugging:
array([[-6.08690792e-02, -3.83610790e-03, 3.76323543e-03,
-6.11804573e-02],
[-6.06385832e-02, -6.24401030e-03, 6.06438376e-03,
-6.08633835e-02],
[-5.98918643e-02, -7.06347379e-05, -7.17542661e-05,
-5.98093980e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06086338, -0.05989186, -0.06086908])
Test J_xx = E(y,z) = E(z,y)
-0.0608633834990491 -0.059809398001364436
[3]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.5834973202859075
Isotropic: -60.53930274234898
DMI: [-7.20262359e+00 3.30922312e-04 -5.12682125e-04]
Symmetric-anisotropy: [-4.62470099e-02 -1.05109909e-04 1.11455444e-04 -1.05109909e-04
2.54462404e-01 1.15662485e-01 1.11455444e-04 1.15662485e-01
-2.08215394e-01]
J: [-6.05855498e+01 -1.05109909e-04 1.11455444e-04 -1.05109909e-04
-6.02848403e+01 1.15662485e-01 1.11455444e-04 1.15662485e-01
-6.07475181e+01]
Energies for debugging:
array([[-6.06216770e-02, -7.31828608e-03, 7.08696111e-03,
-6.08002127e-02],
[-6.08733593e-02, -4.42377757e-07, 2.19466868e-07,
-6.12370668e-02],
[-5.97694679e-02, -4.07572216e-07, 6.17792035e-07,
-5.99340327e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06123707, -0.05976947, -0.06062168])
Test J_xx = E(y,z) = E(z,y)
-0.061237066792013795 -0.05993403271250145
[4]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.583495745338251
Isotropic: -60.54260994469562
DMI: [ 7.20261281e+00 -7.79978899e-04 -5.10345027e-04]
Symmetric-anisotropy: [-4.49940133e-02 -1.04644259e-04 1.76885445e-05 -1.04644259e-04
2.57575083e-01 -1.15643556e-01 1.76885445e-05 -1.15643556e-01
-2.12581070e-01]
J: [-6.05876040e+01 -1.04644259e-04 1.76885445e-05 -1.04644259e-04
-6.02850349e+01 -1.15643556e-01 1.76885445e-05 -1.15643556e-01
-6.07551910e+01]
Energies for debugging:
array([[-6.06219750e-02, 7.31825637e-03, -7.08696926e-03,
-6.08004936e-02],
[-6.08884070e-02, 7.62290354e-07, -7.97667443e-07,
-6.12410736e-02],
[-5.97695761e-02, -4.05700767e-07, 6.14989286e-07,
-5.99341343e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06124107, -0.05976958, -0.06062198])
Test J_xx = E(y,z) = E(z,y)
-0.06124107359965607 -0.059934134316324196
[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.583541444641373
Isotropic: -60.53142529259683
DMI: [ 3.79939696e+00 6.14174265e+00 -4.60077462e-05]
Symmetric-anisotropy: [ 0.2042796 -0.07107711 0.09303406 -0.07107711 0.01020684 -0.03654049
0.09303406 -0.03654049 -0.21448644]
J: [-6.03271457e+01 -7.10771078e-02 9.30340570e-02 -7.10771078e-02
-6.05212185e+01 -3.65404867e-02 9.30340570e-02 -3.65404867e-02
-6.07459117e+01]
Energies for debugging:
array([[-6.08543628e-02, 3.83593745e-03, -3.76285647e-03,
-6.11652643e-02],
[-6.06374606e-02, -6.23477670e-03, 6.04870859e-03,
-6.08592084e-02],
[-5.98771726e-02, 7.10311000e-05, 7.11231155e-05,
-5.97950830e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06085921, -0.05987717, -0.06085436])
Test J_xx = E(y,z) = E(z,y)
-0.06085920839939711 -0.059795082988255574
[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.5835398672184064
Isotropic: -60.52706082282313
DMI: [-3.78470017e+00 -6.15374066e+00 -4.69844827e-05]
Symmetric-anisotropy: [ 0.2054248 -0.07107452 -0.08989469 -0.07107452 0.00801517 0.04261804
-0.08989469 0.04261804 -0.21343998]
J: [-6.03216360e+01 -7.10745234e-02 -8.98946890e-02 -7.10745234e-02
-6.05190457e+01 4.26180387e-02 -8.98946890e-02 4.26180387e-02
-6.07405008e+01]
Energies for debugging:
array([[-6.08579041e-02, -3.82731821e-03, 3.74208213e-03,
-6.11607909e-02],
[-6.06230975e-02, 6.24363535e-03, -6.06384598e-03,
-6.08480575e-02],
[-5.98773004e-02, 7.10275389e-05, 7.11215079e-05,
-5.97952145e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06084806, -0.0598773 , -0.0608579 ])
Test J_xx = E(y,z) = E(z,y)
-0.060848057523824294 -0.05979521451219277
================================================================================================================================================================
Runtime information:
Total runtime: 264.50463125 s
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Initial setup: 0.17141095800000006 s
Hamiltonian conversion and XC field extraction: 1.047 s
Pair and site datastructure creatrions: 0.036 s
k set cration and distribution: 0.029 s
Rotating XC potential: 0.329 s
Greens function inversion: 262.683 s
Calculate energies and magnetic components: 0.209 s
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