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comparing results with grogu on Jij_for_Marci_6p45ang/CrBr.fdf

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class-solution
Daniel Pozsar 3 months ago
parent ac6865fd11
commit 4b091373d9
4 changed files with 1000 additions and 0 deletions
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250
Jij_for_Marci_6p45ang/slurm-8257341.out
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Number of nodes 1
Number of MPI task on a node 64
Number of total MPI tasks 64
Number of openMP threads per MPI task 1
Total number of cores involved 64
Are you sure you want to clear all loaded modules!? [n] Number of nodes in the parallel cluster: 64
Parallel inversion of Greens function
k loop: 0%| | 0/7 [00:00<?, ?it/s]Number of magnetic entities being calculated: 3
We have to calculate the Greens function for three reference direction and we are going to calculate 15 energy integrals per site.
The shape of the Hamiltonian and the Greens function is 108x108.
k loop: 14%|█▍ | 1/7 [00:04<00:24, 4.07s/it] k loop: 29%|██▊ | 2/7 [00:06<00:14, 2.85s/it] k loop: 43%|████▎ | 3/7 [00:08<00:09, 2.46s/it] k loop: 57%|█████▋ | 4/7 [00:09<00:06, 2.24s/it] k loop: 71%|███████▏ | 5/7 [00:11<00:04, 2.17s/it] k loop: 86%|████████▌ | 6/7 [00:14<00:02, 2.11s/it] k loop: 100%|██████████| 7/7 [00:15<00:00, 2.02s/it] k loop: 100%|██████████| 7/7 [00:15<00:00, 2.26s/it]
##################################################################### GROGU OUTPUT #############################################################################
================================================================================================================================================================
Input file:
Not yet specified.
Number of nodes in the parallel cluster: 64
================================================================================================================================================================
Cell [Ang]:
[[ 6.47 0. 0. ]
[-3.235 5.60318436 0. ]
[ 0. 0. 29.999449 ]]
================================================================================================================================================================
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])]
================================================================================================================================================================
number of k points: 20
k point directions: xy
================================================================================================================================================================
Parameters for the contour integral:
Ebot: -30
Eset: 100
Esetp: 10000
================================================================================================================================================================
Atomic informations:
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[0]Cr(2) 0.025224941687312104 -0.014371429816522993 -0.020792425897793128
[1]Cr(2) 3.2508367285399955 1.8478445793345957 -0.02082986959108256
[2]Br(2) 2.1053343349045215 0.10721337338160676 -1.471910834765145
================================================================================================================================================================
Exchange [meV]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[0]Cr(2) [1]Cr(2) [0 0 0] d [Ang] Not yet.
Isotropic: 15.90836165067354
DMI: [-3.16654270e-05 1.93500182e-05 -1.65970963e-04]
Symmetric-anisotropy: [-0.03894121 -0.01396294 -0.07637737 0.05290471 -0.08706917]
Energies for debugging:
array([[ 1.58943987e-02, 8.70375051e-05, 8.71008360e-05,
1.59612658e-02],
[ 1.58974998e-02, -5.29047117e-05, -5.28660117e-05,
1.58694204e-02],
[ 1.59565276e-02, 7.62113974e-05, 7.65433393e-05,
1.58683852e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.01586942, 0.01595653, 0.0158944 ])
Test J_xx = E(y,z) = E(z,y)
0.015869420445002995 0.015868385194848057
[0]Cr(2) [2]Br(2) [0 0 0] d [Ang] Not yet.
Isotropic: 0.14695330168746168
DMI: [ 8.04786051e-05 8.29296122e-04 -9.32466298e-05]
Symmetric-anisotropy: [ 2.66879133e-05 -4.80515996e-06 -6.61115192e-06 8.03216056e-04
-2.97997917e-06]
Energies for debugging:
array([[ 1.46948497e-04, 8.34585843e-08, -7.74986260e-08,
1.46931419e-04],
[ 1.46989385e-04, -8.03216056e-07, 8.55376188e-07,
1.46979990e-04],
[ 1.46949642e-04, -8.66354779e-08, 9.98577817e-08,
1.46908936e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00014698, 0.00014695, 0.00014695])
Test J_xx = E(y,z) = E(z,y)
0.00014697998960073652 0.00014690893569516624
[1]Cr(2) [2]Br(2) [0 0 0] d [Ang] Not yet.
Isotropic: 0.1469731605992632
DMI: [ 7.83788393e-04 -3.25035269e-04 9.34589465e-05]
Symmetric-anisotropy: [-1.73504286e-05 1.26358479e-05 -2.08696079e-05 -2.97644377e-04
3.22078139e-07]
Energies for debugging:
array([[ 1.46985796e-04, 7.83466315e-07, -7.84110471e-07,
1.46977875e-04],
[ 1.46919141e-04, 2.97644377e-07, -3.52426161e-07,
1.46955810e-04],
[ 1.46912689e-04, 1.14328554e-07, -7.25893386e-08,
1.46921531e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00014696, 0.00014691, 0.00014699])
Test J_xx = E(y,z) = E(z,y)
0.00014695581017063145 0.0001469215309076908
[0]Cr(2) [1]Cr(2) [1 0 0] d [Ang] Not yet.
Isotropic: 0.07109840766580862
DMI: [0.05467447 0.05463587 0.04391803]
Symmetric-anisotropy: [-0.00279705 0.00298114 -0.00220864 0.05458736 0.00488741]
Energies for debugging:
array([[ 7.40795481e-05, 4.97870665e-05, -5.95618826e-05,
7.09143156e-05],
[ 7.39234865e-05, -5.45873602e-05, 5.46843739e-05,
6.83013593e-05],
[ 7.12596401e-05, 4.61266748e-05, -4.17093865e-05,
6.85906414e-05]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([6.83013593e-05, 7.12596401e-05, 7.40795481e-05])
Test J_xx = E(y,z) = E(z,y)
6.83013592883832e-05 6.85906413550501e-05
[0]Cr(2) [2]Br(2) [1 0 0] d [Ang] Not yet.
Isotropic: 0.00023105282680082305
DMI: [-0.00022448 -0.00022949 -0.00020359]
Symmetric-anisotropy: [-1.11141395e-05 1.39928056e-05 -1.44472811e-06 -2.29623972e-04
6.10778461e-06]
Energies for debugging:
array([[ 2.45045632e-07, -2.30589616e-07, 2.18374047e-07,
2.28174161e-07],
[ 2.08788367e-07, 2.29623972e-07, -2.29352041e-07,
2.19938687e-07],
[ 2.15491113e-07, -2.02148518e-07, 2.05037975e-07,
2.11075022e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([2.19938687e-07, 2.15491113e-07, 2.45045632e-07])
Test J_xx = E(y,z) = E(z,y)
2.1993868726344913e-07 2.110750221146239e-07
[0]Cr(2) [1]Cr(2) [-1 0 0] d [Ang] Not yet.
Isotropic: 0.0710937699641311
DMI: [-0.05468941 -0.05463277 -0.04390372]
Symmetric-anisotropy: [-0.00279475 0.00298116 -0.00220659 -0.0546789 0.0048848 ]
Energies for debugging:
array([[ 7.40749292e-05, -5.95742148e-05, 4.98046074e-05,
7.09073593e-05],
[ 7.39191494e-05, 5.46788974e-05, -5.45866509e-05,
6.82990213e-05],
[ 7.12366370e-05, -4.16971303e-05, 4.61103177e-05,
6.85665879e-05]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([6.82990213e-05, 7.12366370e-05, 7.40749292e-05])
Test J_xx = E(y,z) = E(z,y)
6.829902134071799e-05 6.85665878988483e-05
[0]Cr(2) [2]Br(2) [-1 0 0] d [Ang] Not yet.
Isotropic: 0.0002495368295260474
DMI: [0.00022156 0.00022207 0.00023201]
Symmetric-anisotropy: [ 8.06503033e-06 -1.30660752e-05 2.25065800e-06 2.26127192e-04
-2.25682970e-06]
Energies for debugging:
array([[ 2.36470754e-07, 2.23818068e-07, -2.19304409e-07,
2.54537874e-07],
[ 2.74309591e-07, -2.26127192e-07, 2.18010709e-07,
2.57601860e-07],
[ 2.66169147e-07, 2.29761234e-07, -2.34262550e-07,
2.64274187e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([2.57601860e-07, 2.66169147e-07, 2.36470754e-07])
Test J_xx = E(y,z) = E(z,y)
2.5760185985804024e-07 2.642741871386656e-07
[0]Cr(2) [1]Cr(2) [0 1 0] d [Ang] Not yet.
Isotropic: -0.13916263336484125
DMI: [ 0.00037132 -0.00039614 -0.00015597]
Symmetric-anisotropy: [-0.00102498 0.0015071 -0.00046852 -0.00081715 0.00086043]
Energies for debugging:
array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
-1.39644756e-04],
[-1.37567886e-04, 8.17151935e-07, 2.48699839e-08,
-1.40187612e-04],
[-1.39336420e-04, 3.12543937e-07, 6.24487333e-07,
-1.39877724e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.00014019, -0.00013934, -0.00013766])
Test J_xx = E(y,z) = E(z,y)
-0.0001401876118324741 -0.00013987772361730144
[0]Cr(2) [2]Br(2) [0 1 0] d [Ang] Not yet.
Isotropic: -9.996068916408544e-05
DMI: [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
Symmetric-anisotropy: [ 1.88827043e-05 -7.45124239e-06 6.80103897e-07 -1.17087280e-04
-6.85509726e-06]
Energies for debugging:
array([[-1.07411932e-07, -8.18352444e-08, 9.55454389e-08,
-1.11392151e-07],
[-8.10178337e-08, 1.17087280e-07, -1.32137317e-07,
-8.10779849e-08],
[-1.66803642e-07, -8.76271461e-08, 8.62669383e-08,
-1.66397807e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
Test J_xx = E(y,z) = E(z,y)
-8.10779849065115e-08 -1.6639780703323503e-07
[0]Cr(2) [1]Cr(2) [0 1 0] d [Ang] Not yet.
Isotropic: -0.13916263336484125
DMI: [ 0.00037132 -0.00039614 -0.00015597]
Symmetric-anisotropy: [-0.00102498 0.0015071 -0.00046852 -0.00081715 0.00086043]
Energies for debugging:
array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
-1.39644756e-04],
[-1.37567886e-04, 8.17151935e-07, 2.48699839e-08,
-1.40187612e-04],
[-1.39336420e-04, 3.12543937e-07, 6.24487333e-07,
-1.39877724e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.00014019, -0.00013934, -0.00013766])
Test J_xx = E(y,z) = E(z,y)
-0.0001401876118324741 -0.00013987772361730144
[0]Cr(2) [2]Br(2) [0 1 0] d [Ang] Not yet.
Isotropic: -9.996068916408544e-05
DMI: [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
Symmetric-anisotropy: [ 1.88827043e-05 -7.45124239e-06 6.80103897e-07 -1.17087280e-04
-6.85509726e-06]
Energies for debugging:
array([[-1.07411932e-07, -8.18352444e-08, 9.55454389e-08,
-1.11392151e-07],
[-8.10178337e-08, 1.17087280e-07, -1.32137317e-07,
-8.10779849e-08],
[-1.66803642e-07, -8.76271461e-08, 8.62669383e-08,
-1.66397807e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
Test J_xx = E(y,z) = E(z,y)
-8.10779849065115e-08 -1.6639780703323503e-07
================================================================================================================================================================
Runtime information:
Total runtime: 39.31602262600063 s
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Initial setup: 20.750079108000136 s
Hamiltonian conversion and XC field extraction: 1.591 s
Pair and site datastructure creatrions: 0.018 s
k set cration and distribution: 0.007 s
Rotating XC potential: 1.409 s
Greens function inversion: 15.437 s
Calculate energies and magnetic components: 0.104 s
k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s]
real 2m21.941s
user 0m0.006s
sys 0m0.011s

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Jij_for_Marci_6p45ang/slurm-8257348.out
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Number of nodes 1
Number of MPI task on a node 64
Number of total MPI tasks 64
Number of openMP threads per MPI task 1
Total number of cores involved 64
Are you sure you want to clear all loaded modules!? [n] Number of nodes in the parallel cluster: 64
Sequentila inversion of Greens function
k loop: 0%| | 0/7 [00:00<?, ?it/s]Number of magnetic entities being calculated: 3
We have to calculate the Greens function for three reference direction and we are going to calculate 15 energy integrals per site.
The shape of the Hamiltonian and the Greens function is 108x108.
k loop: 14%|█▍ | 1/7 [00:03<00:20, 3.34s/it] k loop: 29%|██▊ | 2/7 [00:04<00:10, 2.07s/it] k loop: 43%|████▎ | 3/7 [00:05<00:06, 1.66s/it] k loop: 57%|█████▋ | 4/7 [00:06<00:04, 1.47s/it] k loop: 71%|███████▏ | 5/7 [00:08<00:02, 1.37s/it] k loop: 86%|████████▌ | 6/7 [00:09<00:01, 1.30s/it] k loop: 100%|██████████| 7/7 [00:10<00:00, 1.26s/it] k loop: 100%|██████████| 7/7 [00:10<00:00, 1.49s/it]
##################################################################### GROGU OUTPUT #############################################################################
================================================================================================================================================================
Input file:
Not yet specified.
Number of nodes in the parallel cluster: 64
================================================================================================================================================================
Cell [Ang]:
[[ 6.47 0. 0. ]
[-3.235 5.60318436 0. ]
[ 0. 0. 29.999449 ]]
================================================================================================================================================================
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])]
================================================================================================================================================================
number of k points: 20
k point directions: xy
================================================================================================================================================================
Parameters for the contour integral:
Ebot: -30
Eset: 100
Esetp: 10000
================================================================================================================================================================
Atomic informations:
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[0]Cr(2) 0.025224941687312104 -0.014371429816522993 -0.020792425897793128
[1]Cr(2) 3.2508367285399955 1.8478445793345957 -0.02082986959108256
[2]Br(2) 2.1053343349045215 0.10721337338160676 -1.471910834765145
================================================================================================================================================================
Exchange [meV]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[0]Cr(2) [1]Cr(2) [0 0 0] d [Ang] Not yet.
Isotropic: 15.90836165067354
DMI: [-3.16654270e-05 1.93500182e-05 -1.65970963e-04]
Symmetric-anisotropy: [-0.03894121 -0.01396294 -0.07637737 0.05290471 -0.08706917]
Energies for debugging:
array([[ 1.58943987e-02, 8.70375051e-05, 8.71008360e-05,
1.59612658e-02],
[ 1.58974998e-02, -5.29047117e-05, -5.28660117e-05,
1.58694204e-02],
[ 1.59565276e-02, 7.62113974e-05, 7.65433393e-05,
1.58683852e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.01586942, 0.01595653, 0.0158944 ])
Test J_xx = E(y,z) = E(z,y)
0.015869420445002995 0.015868385194848057
[0]Cr(2) [2]Br(2) [0 0 0] d [Ang] Not yet.
Isotropic: 0.14695330168746168
DMI: [ 8.04786051e-05 8.29296122e-04 -9.32466298e-05]
Symmetric-anisotropy: [ 2.66879133e-05 -4.80515996e-06 -6.61115192e-06 8.03216056e-04
-2.97997917e-06]
Energies for debugging:
array([[ 1.46948497e-04, 8.34585843e-08, -7.74986260e-08,
1.46931419e-04],
[ 1.46989385e-04, -8.03216056e-07, 8.55376188e-07,
1.46979990e-04],
[ 1.46949642e-04, -8.66354779e-08, 9.98577817e-08,
1.46908936e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00014698, 0.00014695, 0.00014695])
Test J_xx = E(y,z) = E(z,y)
0.00014697998960073652 0.00014690893569516624
[1]Cr(2) [2]Br(2) [0 0 0] d [Ang] Not yet.
Isotropic: 0.1469731605992632
DMI: [ 7.83788393e-04 -3.25035269e-04 9.34589465e-05]
Symmetric-anisotropy: [-1.73504286e-05 1.26358479e-05 -2.08696079e-05 -2.97644377e-04
3.22078139e-07]
Energies for debugging:
array([[ 1.46985796e-04, 7.83466315e-07, -7.84110471e-07,
1.46977875e-04],
[ 1.46919141e-04, 2.97644377e-07, -3.52426161e-07,
1.46955810e-04],
[ 1.46912689e-04, 1.14328554e-07, -7.25893386e-08,
1.46921531e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00014696, 0.00014691, 0.00014699])
Test J_xx = E(y,z) = E(z,y)
0.00014695581017063145 0.0001469215309076908
[0]Cr(2) [1]Cr(2) [1 0 0] d [Ang] Not yet.
Isotropic: 0.07109840766580862
DMI: [0.05467447 0.05463587 0.04391803]
Symmetric-anisotropy: [-0.00279705 0.00298114 -0.00220864 0.05458736 0.00488741]
Energies for debugging:
array([[ 7.40795481e-05, 4.97870665e-05, -5.95618826e-05,
7.09143156e-05],
[ 7.39234865e-05, -5.45873602e-05, 5.46843739e-05,
6.83013593e-05],
[ 7.12596401e-05, 4.61266748e-05, -4.17093865e-05,
6.85906414e-05]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([6.83013593e-05, 7.12596401e-05, 7.40795481e-05])
Test J_xx = E(y,z) = E(z,y)
6.83013592883832e-05 6.85906413550501e-05
[0]Cr(2) [2]Br(2) [1 0 0] d [Ang] Not yet.
Isotropic: 0.00023105282680082305
DMI: [-0.00022448 -0.00022949 -0.00020359]
Symmetric-anisotropy: [-1.11141395e-05 1.39928056e-05 -1.44472811e-06 -2.29623972e-04
6.10778461e-06]
Energies for debugging:
array([[ 2.45045632e-07, -2.30589616e-07, 2.18374047e-07,
2.28174161e-07],
[ 2.08788367e-07, 2.29623972e-07, -2.29352041e-07,
2.19938687e-07],
[ 2.15491113e-07, -2.02148518e-07, 2.05037975e-07,
2.11075022e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([2.19938687e-07, 2.15491113e-07, 2.45045632e-07])
Test J_xx = E(y,z) = E(z,y)
2.1993868726344913e-07 2.110750221146239e-07
[0]Cr(2) [1]Cr(2) [-1 0 0] d [Ang] Not yet.
Isotropic: 0.0710937699641311
DMI: [-0.05468941 -0.05463277 -0.04390372]
Symmetric-anisotropy: [-0.00279475 0.00298116 -0.00220659 -0.0546789 0.0048848 ]
Energies for debugging:
array([[ 7.40749292e-05, -5.95742148e-05, 4.98046074e-05,
7.09073593e-05],
[ 7.39191494e-05, 5.46788974e-05, -5.45866509e-05,
6.82990213e-05],
[ 7.12366370e-05, -4.16971303e-05, 4.61103177e-05,
6.85665879e-05]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([6.82990213e-05, 7.12366370e-05, 7.40749292e-05])
Test J_xx = E(y,z) = E(z,y)
6.829902134071799e-05 6.85665878988483e-05
[0]Cr(2) [2]Br(2) [-1 0 0] d [Ang] Not yet.
Isotropic: 0.0002495368295260474
DMI: [0.00022156 0.00022207 0.00023201]
Symmetric-anisotropy: [ 8.06503033e-06 -1.30660752e-05 2.25065800e-06 2.26127192e-04
-2.25682970e-06]
Energies for debugging:
array([[ 2.36470754e-07, 2.23818068e-07, -2.19304409e-07,
2.54537874e-07],
[ 2.74309591e-07, -2.26127192e-07, 2.18010709e-07,
2.57601860e-07],
[ 2.66169147e-07, 2.29761234e-07, -2.34262550e-07,
2.64274187e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([2.57601860e-07, 2.66169147e-07, 2.36470754e-07])
Test J_xx = E(y,z) = E(z,y)
2.5760185985804024e-07 2.642741871386656e-07
[0]Cr(2) [1]Cr(2) [0 1 0] d [Ang] Not yet.
Isotropic: -0.13916263336484125
DMI: [ 0.00037132 -0.00039614 -0.00015597]
Symmetric-anisotropy: [-0.00102498 0.0015071 -0.00046852 -0.00081715 0.00086043]
Energies for debugging:
array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
-1.39644756e-04],
[-1.37567886e-04, 8.17151935e-07, 2.48699839e-08,
-1.40187612e-04],
[-1.39336420e-04, 3.12543937e-07, 6.24487333e-07,
-1.39877724e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.00014019, -0.00013934, -0.00013766])
Test J_xx = E(y,z) = E(z,y)
-0.0001401876118324741 -0.00013987772361730144
[0]Cr(2) [2]Br(2) [0 1 0] d [Ang] Not yet.
Isotropic: -9.996068916408544e-05
DMI: [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
Symmetric-anisotropy: [ 1.88827043e-05 -7.45124239e-06 6.80103897e-07 -1.17087280e-04
-6.85509726e-06]
Energies for debugging:
array([[-1.07411932e-07, -8.18352444e-08, 9.55454389e-08,
-1.11392151e-07],
[-8.10178337e-08, 1.17087280e-07, -1.32137317e-07,
-8.10779849e-08],
[-1.66803642e-07, -8.76271461e-08, 8.62669383e-08,
-1.66397807e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
Test J_xx = E(y,z) = E(z,y)
-8.10779849065115e-08 -1.6639780703323503e-07
[0]Cr(2) [1]Cr(2) [0 1 0] d [Ang] Not yet.
Isotropic: -0.13916263336484125
DMI: [ 0.00037132 -0.00039614 -0.00015597]
Symmetric-anisotropy: [-0.00102498 0.0015071 -0.00046852 -0.00081715 0.00086043]
Energies for debugging:
array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
-1.39644756e-04],
[-1.37567886e-04, 8.17151935e-07, 2.48699839e-08,
-1.40187612e-04],
[-1.39336420e-04, 3.12543937e-07, 6.24487333e-07,
-1.39877724e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.00014019, -0.00013934, -0.00013766])
Test J_xx = E(y,z) = E(z,y)
-0.0001401876118324741 -0.00013987772361730144
[0]Cr(2) [2]Br(2) [0 1 0] d [Ang] Not yet.
Isotropic: -9.996068916408544e-05
DMI: [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
Symmetric-anisotropy: [ 1.88827043e-05 -7.45124239e-06 6.80103897e-07 -1.17087280e-04
-6.85509726e-06]
Energies for debugging:
array([[-1.07411932e-07, -8.18352444e-08, 9.55454389e-08,
-1.11392151e-07],
[-8.10178337e-08, 1.17087280e-07, -1.32137317e-07,
-8.10779849e-08],
[-1.66803642e-07, -8.76271461e-08, 8.62669383e-08,
-1.66397807e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
Test J_xx = E(y,z) = E(z,y)
-8.10779849065115e-08 -1.6639780703323503e-07
================================================================================================================================================================
Runtime information:
Total runtime: 14.991804759018123 s
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Initial setup: 0.06297025497769937 s
Hamiltonian conversion and XC field extraction: 0.759 s
Pair and site datastructure creatrions: 0.008 s
k set cration and distribution: 0.003 s
Rotating XC potential: 0.430 s
Greens function inversion: 13.638 s
Calculate energies and magnetic components: 0.089 s
k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s]
real 0m18.002s
user 0m0.009s
sys 0m0.009s

250
Jij_for_Marci_6p45ang/slurm-8257491.out
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Number of nodes 1
Number of MPI task on a node 64
Number of total MPI tasks 64
Number of openMP threads per MPI task 1
Total number of cores involved 64
Are you sure you want to clear all loaded modules!? [n] Number of nodes in the parallel cluster: 64
Parallel2 inversion of Greens function
k loop: 0%| | 0/7 [00:00<?, ?it/s]Number of magnetic entities being calculated: 3
We have to calculate the Greens function for three reference direction and we are going to calculate 15 energy integrals per site.
The shape of the Hamiltonian and the Greens function is 108x108.
k loop: 14%|█▍ | 1/7 [00:04<00:24, 4.11s/it] k loop: 29%|██▊ | 2/7 [00:06<00:15, 3.00s/it] k loop: 43%|████▎ | 3/7 [00:08<00:10, 2.55s/it] k loop: 57%|█████▋ | 4/7 [00:10<00:07, 2.42s/it] k loop: 71%|███████▏ | 5/7 [00:12<00:04, 2.29s/it] k loop: 86%|████████▌ | 6/7 [00:14<00:02, 2.17s/it] k loop: 100%|██████████| 7/7 [00:16<00:00, 2.07s/it] k loop: 100%|██████████| 7/7 [00:16<00:00, 2.35s/it]
##################################################################### GROGU OUTPUT #############################################################################
================================================================================================================================================================
Input file:
Not yet specified.
Number of nodes in the parallel cluster: 64
================================================================================================================================================================
Cell [Ang]:
[[ 6.47 0. 0. ]
[-3.235 5.60318436 0. ]
[ 0. 0. 29.999449 ]]
================================================================================================================================================================
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])]
================================================================================================================================================================
number of k points: 20
k point directions: xy
================================================================================================================================================================
Parameters for the contour integral:
Ebot: -30
Eset: 100
Esetp: 10000
================================================================================================================================================================
Atomic informations:
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[0]Cr(2) 0.025224941687312104 -0.014371429816522993 -0.020792425897793128
[1]Cr(2) 3.2508367285399955 1.8478445793345957 -0.02082986959108256
[2]Br(2) 2.1053343349045215 0.10721337338160676 -1.471910834765145
================================================================================================================================================================
Exchange [meV]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[0]Cr(2) [1]Cr(2) [0 0 0] d [Ang] Not yet.
Isotropic: 15.90836165067354
DMI: [-3.16654270e-05 1.93500182e-05 -1.65970963e-04]
Symmetric-anisotropy: [-0.03894121 -0.01396294 -0.07637737 0.05290471 -0.08706917]
Energies for debugging:
array([[ 1.58943987e-02, 8.70375051e-05, 8.71008360e-05,
1.59612658e-02],
[ 1.58974998e-02, -5.29047117e-05, -5.28660117e-05,
1.58694204e-02],
[ 1.59565276e-02, 7.62113974e-05, 7.65433393e-05,
1.58683852e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.01586942, 0.01595653, 0.0158944 ])
Test J_xx = E(y,z) = E(z,y)
0.015869420445002995 0.015868385194848057
[0]Cr(2) [2]Br(2) [0 0 0] d [Ang] Not yet.
Isotropic: 0.14695330168746168
DMI: [ 8.04786051e-05 8.29296122e-04 -9.32466298e-05]
Symmetric-anisotropy: [ 2.66879133e-05 -4.80515996e-06 -6.61115192e-06 8.03216056e-04
-2.97997917e-06]
Energies for debugging:
array([[ 1.46948497e-04, 8.34585843e-08, -7.74986260e-08,
1.46931419e-04],
[ 1.46989385e-04, -8.03216056e-07, 8.55376188e-07,
1.46979990e-04],
[ 1.46949642e-04, -8.66354779e-08, 9.98577817e-08,
1.46908936e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00014698, 0.00014695, 0.00014695])
Test J_xx = E(y,z) = E(z,y)
0.00014697998960073652 0.00014690893569516624
[1]Cr(2) [2]Br(2) [0 0 0] d [Ang] Not yet.
Isotropic: 0.1469731605992632
DMI: [ 7.83788393e-04 -3.25035269e-04 9.34589465e-05]
Symmetric-anisotropy: [-1.73504286e-05 1.26358479e-05 -2.08696079e-05 -2.97644377e-04
3.22078139e-07]
Energies for debugging:
array([[ 1.46985796e-04, 7.83466315e-07, -7.84110471e-07,
1.46977875e-04],
[ 1.46919141e-04, 2.97644377e-07, -3.52426161e-07,
1.46955810e-04],
[ 1.46912689e-04, 1.14328554e-07, -7.25893386e-08,
1.46921531e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00014696, 0.00014691, 0.00014699])
Test J_xx = E(y,z) = E(z,y)
0.00014695581017063145 0.0001469215309076908
[0]Cr(2) [1]Cr(2) [1 0 0] d [Ang] Not yet.
Isotropic: 0.07109840766580862
DMI: [0.05467447 0.05463587 0.04391803]
Symmetric-anisotropy: [-0.00279705 0.00298114 -0.00220864 0.05458736 0.00488741]
Energies for debugging:
array([[ 7.40795481e-05, 4.97870665e-05, -5.95618826e-05,
7.09143156e-05],
[ 7.39234865e-05, -5.45873602e-05, 5.46843739e-05,
6.83013593e-05],
[ 7.12596401e-05, 4.61266748e-05, -4.17093865e-05,
6.85906414e-05]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([6.83013593e-05, 7.12596401e-05, 7.40795481e-05])
Test J_xx = E(y,z) = E(z,y)
6.83013592883832e-05 6.85906413550501e-05
[0]Cr(2) [2]Br(2) [1 0 0] d [Ang] Not yet.
Isotropic: 0.00023105282680082305
DMI: [-0.00022448 -0.00022949 -0.00020359]
Symmetric-anisotropy: [-1.11141395e-05 1.39928056e-05 -1.44472811e-06 -2.29623972e-04
6.10778461e-06]
Energies for debugging:
array([[ 2.45045632e-07, -2.30589616e-07, 2.18374047e-07,
2.28174161e-07],
[ 2.08788367e-07, 2.29623972e-07, -2.29352041e-07,
2.19938687e-07],
[ 2.15491113e-07, -2.02148518e-07, 2.05037975e-07,
2.11075022e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([2.19938687e-07, 2.15491113e-07, 2.45045632e-07])
Test J_xx = E(y,z) = E(z,y)
2.1993868726344913e-07 2.110750221146239e-07
[0]Cr(2) [1]Cr(2) [-1 0 0] d [Ang] Not yet.
Isotropic: 0.0710937699641311
DMI: [-0.05468941 -0.05463277 -0.04390372]
Symmetric-anisotropy: [-0.00279475 0.00298116 -0.00220659 -0.0546789 0.0048848 ]
Energies for debugging:
array([[ 7.40749292e-05, -5.95742148e-05, 4.98046074e-05,
7.09073593e-05],
[ 7.39191494e-05, 5.46788974e-05, -5.45866509e-05,
6.82990213e-05],
[ 7.12366370e-05, -4.16971303e-05, 4.61103177e-05,
6.85665879e-05]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([6.82990213e-05, 7.12366370e-05, 7.40749292e-05])
Test J_xx = E(y,z) = E(z,y)
6.829902134071799e-05 6.85665878988483e-05
[0]Cr(2) [2]Br(2) [-1 0 0] d [Ang] Not yet.
Isotropic: 0.0002495368295260474
DMI: [0.00022156 0.00022207 0.00023201]
Symmetric-anisotropy: [ 8.06503033e-06 -1.30660752e-05 2.25065800e-06 2.26127192e-04
-2.25682970e-06]
Energies for debugging:
array([[ 2.36470754e-07, 2.23818068e-07, -2.19304409e-07,
2.54537874e-07],
[ 2.74309591e-07, -2.26127192e-07, 2.18010709e-07,
2.57601860e-07],
[ 2.66169147e-07, 2.29761234e-07, -2.34262550e-07,
2.64274187e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([2.57601860e-07, 2.66169147e-07, 2.36470754e-07])
Test J_xx = E(y,z) = E(z,y)
2.5760185985804024e-07 2.642741871386656e-07
[0]Cr(2) [1]Cr(2) [0 1 0] d [Ang] Not yet.
Isotropic: -0.13916263336484125
DMI: [ 0.00037132 -0.00039614 -0.00015597]
Symmetric-anisotropy: [-0.00102498 0.0015071 -0.00046852 -0.00081715 0.00086043]
Energies for debugging:
array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
-1.39644756e-04],
[-1.37567886e-04, 8.17151935e-07, 2.48699839e-08,
-1.40187612e-04],
[-1.39336420e-04, 3.12543937e-07, 6.24487333e-07,
-1.39877724e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.00014019, -0.00013934, -0.00013766])
Test J_xx = E(y,z) = E(z,y)
-0.0001401876118324741 -0.00013987772361730144
[0]Cr(2) [2]Br(2) [0 1 0] d [Ang] Not yet.
Isotropic: -9.996068916408544e-05
DMI: [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
Symmetric-anisotropy: [ 1.88827043e-05 -7.45124239e-06 6.80103897e-07 -1.17087280e-04
-6.85509726e-06]
Energies for debugging:
array([[-1.07411932e-07, -8.18352444e-08, 9.55454389e-08,
-1.11392151e-07],
[-8.10178337e-08, 1.17087280e-07, -1.32137317e-07,
-8.10779849e-08],
[-1.66803642e-07, -8.76271461e-08, 8.62669383e-08,
-1.66397807e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
Test J_xx = E(y,z) = E(z,y)
-8.10779849065115e-08 -1.6639780703323503e-07
[0]Cr(2) [1]Cr(2) [0 1 0] d [Ang] Not yet.
Isotropic: -0.13916263336484125
DMI: [ 0.00037132 -0.00039614 -0.00015597]
Symmetric-anisotropy: [-0.00102498 0.0015071 -0.00046852 -0.00081715 0.00086043]
Energies for debugging:
array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
-1.39644756e-04],
[-1.37567886e-04, 8.17151935e-07, 2.48699839e-08,
-1.40187612e-04],
[-1.39336420e-04, 3.12543937e-07, 6.24487333e-07,
-1.39877724e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.00014019, -0.00013934, -0.00013766])
Test J_xx = E(y,z) = E(z,y)
-0.0001401876118324741 -0.00013987772361730144
[0]Cr(2) [2]Br(2) [0 1 0] d [Ang] Not yet.
Isotropic: -9.996068916408544e-05
DMI: [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
Symmetric-anisotropy: [ 1.88827043e-05 -7.45124239e-06 6.80103897e-07 -1.17087280e-04
-6.85509726e-06]
Energies for debugging:
array([[-1.07411932e-07, -8.18352444e-08, 9.55454389e-08,
-1.11392151e-07],
[-8.10178337e-08, 1.17087280e-07, -1.32137317e-07,
-8.10779849e-08],
[-1.66803642e-07, -8.76271461e-08, 8.62669383e-08,
-1.66397807e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
Test J_xx = E(y,z) = E(z,y)
-8.10779849065115e-08 -1.6639780703323503e-07
================================================================================================================================================================
Runtime information:
Total runtime: 30.525278027999775 s
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Initial setup: 11.850827106999532 s
Hamiltonian conversion and XC field extraction: 1.562 s
Pair and site datastructure creatrions: 0.018 s
k set cration and distribution: 0.007 s
Rotating XC potential: 1.366 s
Greens function inversion: 15.627 s
Calculate energies and magnetic components: 0.094 s
k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s]
real 0m48.454s
user 0m0.008s
sys 0m0.009s

250
Jij_for_Marci_6p45ang/slurm-8304951.out
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Number of nodes 1
Number of MPI task on a node 64
Number of total MPI tasks 64
Number of openMP threads per MPI task 1
Total number of cores involved 64
Are you sure you want to clear all loaded modules!? [n] Number of nodes in the parallel cluster: 64
Sequential2 inversion of Greens function
k loop: 0%| | 0/7 [00:00<?, ?it/s]Number of magnetic entities being calculated: 3
We have to calculate the Greens function for three reference direction and we are going to calculate 15 energy integrals per site.
The shape of the Hamiltonian and the Greens function is 108x108.
k loop: 14%|█▍ | 1/7 [00:03<00:21, 3.54s/it] k loop: 29%|██▊ | 2/7 [00:05<00:11, 2.33s/it] k loop: 43%|████▎ | 3/7 [00:06<00:07, 1.95s/it] k loop: 57%|█████▋ | 4/7 [00:07<00:05, 1.76s/it] k loop: 71%|███████▏ | 5/7 [00:09<00:03, 1.66s/it] k loop: 86%|████████▌ | 6/7 [00:10<00:01, 1.59s/it] k loop: 100%|██████████| 7/7 [00:12<00:00, 1.54s/it] k loop: 100%|██████████| 7/7 [00:12<00:00, 1.77s/it]
##################################################################### GROGU OUTPUT #############################################################################
================================================================================================================================================================
Input file:
Not yet specified.
Number of nodes in the parallel cluster: 64
================================================================================================================================================================
Cell [Ang]:
[[ 6.47 0. 0. ]
[-3.235 5.60318436 0. ]
[ 0. 0. 29.999449 ]]
================================================================================================================================================================
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])]
================================================================================================================================================================
number of k points: 20
k point directions: xy
================================================================================================================================================================
Parameters for the contour integral:
Ebot: -30
Eset: 100
Esetp: 10000
================================================================================================================================================================
Atomic informations:
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[0]Cr(2) 0.025224941687312104 -0.014371429816522993 -0.020792425897793128
[1]Cr(2) 3.2508367285399955 1.8478445793345957 -0.02082986959108256
[2]Br(2) 2.1053343349045215 0.10721337338160676 -1.471910834765145
================================================================================================================================================================
Exchange [meV]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[0]Cr(2) [1]Cr(2) [0 0 0] d [Ang] Not yet.
Isotropic: 15.90836165067354
DMI: [-3.16654270e-05 1.93500182e-05 -1.65970963e-04]
Symmetric-anisotropy: [-0.03894121 -0.01396294 -0.07637737 0.05290471 -0.08706917]
Energies for debugging:
array([[ 1.58943987e-02, 8.70375051e-05, 8.71008360e-05,
1.59612658e-02],
[ 1.58974998e-02, -5.29047117e-05, -5.28660117e-05,
1.58694204e-02],
[ 1.59565276e-02, 7.62113974e-05, 7.65433393e-05,
1.58683852e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.01586942, 0.01595653, 0.0158944 ])
Test J_xx = E(y,z) = E(z,y)
0.015869420445002995 0.015868385194848057
[0]Cr(2) [2]Br(2) [0 0 0] d [Ang] Not yet.
Isotropic: 0.14695330168746168
DMI: [ 8.04786051e-05 8.29296122e-04 -9.32466298e-05]
Symmetric-anisotropy: [ 2.66879133e-05 -4.80515996e-06 -6.61115192e-06 8.03216056e-04
-2.97997917e-06]
Energies for debugging:
array([[ 1.46948497e-04, 8.34585843e-08, -7.74986260e-08,
1.46931419e-04],
[ 1.46989385e-04, -8.03216056e-07, 8.55376188e-07,
1.46979990e-04],
[ 1.46949642e-04, -8.66354779e-08, 9.98577817e-08,
1.46908936e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00014698, 0.00014695, 0.00014695])
Test J_xx = E(y,z) = E(z,y)
0.00014697998960073652 0.00014690893569516624
[1]Cr(2) [2]Br(2) [0 0 0] d [Ang] Not yet.
Isotropic: 0.1469731605992632
DMI: [ 7.83788393e-04 -3.25035269e-04 9.34589465e-05]
Symmetric-anisotropy: [-1.73504286e-05 1.26358479e-05 -2.08696079e-05 -2.97644377e-04
3.22078139e-07]
Energies for debugging:
array([[ 1.46985796e-04, 7.83466315e-07, -7.84110471e-07,
1.46977875e-04],
[ 1.46919141e-04, 2.97644377e-07, -3.52426161e-07,
1.46955810e-04],
[ 1.46912689e-04, 1.14328554e-07, -7.25893386e-08,
1.46921531e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00014696, 0.00014691, 0.00014699])
Test J_xx = E(y,z) = E(z,y)
0.00014695581017063145 0.0001469215309076908
[0]Cr(2) [1]Cr(2) [1 0 0] d [Ang] Not yet.
Isotropic: 0.07109840766580862
DMI: [0.05467447 0.05463587 0.04391803]
Symmetric-anisotropy: [-0.00279705 0.00298114 -0.00220864 0.05458736 0.00488741]
Energies for debugging:
array([[ 7.40795481e-05, 4.97870665e-05, -5.95618826e-05,
7.09143156e-05],
[ 7.39234865e-05, -5.45873602e-05, 5.46843739e-05,
6.83013593e-05],
[ 7.12596401e-05, 4.61266748e-05, -4.17093865e-05,
6.85906414e-05]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([6.83013593e-05, 7.12596401e-05, 7.40795481e-05])
Test J_xx = E(y,z) = E(z,y)
6.83013592883832e-05 6.85906413550501e-05
[0]Cr(2) [2]Br(2) [1 0 0] d [Ang] Not yet.
Isotropic: 0.00023105282680082305
DMI: [-0.00022448 -0.00022949 -0.00020359]
Symmetric-anisotropy: [-1.11141395e-05 1.39928056e-05 -1.44472811e-06 -2.29623972e-04
6.10778461e-06]
Energies for debugging:
array([[ 2.45045632e-07, -2.30589616e-07, 2.18374047e-07,
2.28174161e-07],
[ 2.08788367e-07, 2.29623972e-07, -2.29352041e-07,
2.19938687e-07],
[ 2.15491113e-07, -2.02148518e-07, 2.05037975e-07,
2.11075022e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([2.19938687e-07, 2.15491113e-07, 2.45045632e-07])
Test J_xx = E(y,z) = E(z,y)
2.1993868726344913e-07 2.110750221146239e-07
[0]Cr(2) [1]Cr(2) [-1 0 0] d [Ang] Not yet.
Isotropic: 0.0710937699641311
DMI: [-0.05468941 -0.05463277 -0.04390372]
Symmetric-anisotropy: [-0.00279475 0.00298116 -0.00220659 -0.0546789 0.0048848 ]
Energies for debugging:
array([[ 7.40749292e-05, -5.95742148e-05, 4.98046074e-05,
7.09073593e-05],
[ 7.39191494e-05, 5.46788974e-05, -5.45866509e-05,
6.82990213e-05],
[ 7.12366370e-05, -4.16971303e-05, 4.61103177e-05,
6.85665879e-05]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([6.82990213e-05, 7.12366370e-05, 7.40749292e-05])
Test J_xx = E(y,z) = E(z,y)
6.829902134071799e-05 6.85665878988483e-05
[0]Cr(2) [2]Br(2) [-1 0 0] d [Ang] Not yet.
Isotropic: 0.0002495368295260474
DMI: [0.00022156 0.00022207 0.00023201]
Symmetric-anisotropy: [ 8.06503033e-06 -1.30660752e-05 2.25065800e-06 2.26127192e-04
-2.25682970e-06]
Energies for debugging:
array([[ 2.36470754e-07, 2.23818068e-07, -2.19304409e-07,
2.54537874e-07],
[ 2.74309591e-07, -2.26127192e-07, 2.18010709e-07,
2.57601860e-07],
[ 2.66169147e-07, 2.29761234e-07, -2.34262550e-07,
2.64274187e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([2.57601860e-07, 2.66169147e-07, 2.36470754e-07])
Test J_xx = E(y,z) = E(z,y)
2.5760185985804024e-07 2.642741871386656e-07
[0]Cr(2) [1]Cr(2) [0 1 0] d [Ang] Not yet.
Isotropic: -0.13916263336484125
DMI: [ 0.00037132 -0.00039614 -0.00015597]
Symmetric-anisotropy: [-0.00102498 0.0015071 -0.00046852 -0.00081715 0.00086043]
Energies for debugging:
array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
-1.39644756e-04],
[-1.37567886e-04, 8.17151935e-07, 2.48699839e-08,
-1.40187612e-04],
[-1.39336420e-04, 3.12543937e-07, 6.24487333e-07,
-1.39877724e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.00014019, -0.00013934, -0.00013766])
Test J_xx = E(y,z) = E(z,y)
-0.0001401876118324741 -0.00013987772361730144
[0]Cr(2) [2]Br(2) [0 1 0] d [Ang] Not yet.
Isotropic: -9.996068916408544e-05
DMI: [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
Symmetric-anisotropy: [ 1.88827043e-05 -7.45124239e-06 6.80103897e-07 -1.17087280e-04
-6.85509726e-06]
Energies for debugging:
array([[-1.07411932e-07, -8.18352444e-08, 9.55454389e-08,
-1.11392151e-07],
[-8.10178337e-08, 1.17087280e-07, -1.32137317e-07,
-8.10779849e-08],
[-1.66803642e-07, -8.76271461e-08, 8.62669383e-08,
-1.66397807e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
Test J_xx = E(y,z) = E(z,y)
-8.10779849065115e-08 -1.6639780703323503e-07
[0]Cr(2) [1]Cr(2) [0 1 0] d [Ang] Not yet.
Isotropic: -0.13916263336484125
DMI: [ 0.00037132 -0.00039614 -0.00015597]
Symmetric-anisotropy: [-0.00102498 0.0015071 -0.00046852 -0.00081715 0.00086043]
Energies for debugging:
array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
-1.39644756e-04],
[-1.37567886e-04, 8.17151935e-07, 2.48699839e-08,
-1.40187612e-04],
[-1.39336420e-04, 3.12543937e-07, 6.24487333e-07,
-1.39877724e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.00014019, -0.00013934, -0.00013766])
Test J_xx = E(y,z) = E(z,y)
-0.0001401876118324741 -0.00013987772361730144
[0]Cr(2) [2]Br(2) [0 1 0] d [Ang] Not yet.
Isotropic: -9.996068916408544e-05
DMI: [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
Symmetric-anisotropy: [ 1.88827043e-05 -7.45124239e-06 6.80103897e-07 -1.17087280e-04
-6.85509726e-06]
Energies for debugging:
array([[-1.07411932e-07, -8.18352444e-08, 9.55454389e-08,
-1.11392151e-07],
[-8.10178337e-08, 1.17087280e-07, -1.32137317e-07,
-8.10779849e-08],
[-1.66803642e-07, -8.76271461e-08, 8.62669383e-08,
-1.66397807e-07]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
Test J_xx = E(y,z) = E(z,y)
-8.10779849065115e-08 -1.6639780703323503e-07
================================================================================================================================================================
Runtime information:
Total runtime: 30.712568514049053 s
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Initial setup: 14.80907717673108 s
Hamiltonian conversion and XC field extraction: 1.024 s
Pair and site datastructure creatrions: 0.009 s
k set cration and distribution: 0.003 s
Rotating XC potential: 0.498 s
Greens function inversion: 14.261 s
Calculate energies and magnetic components: 0.107 s
k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s] k loop: 0%| | 0/7 [00:00<?, ?it/s]
real 0m57.327s
user 0m0.006s
sys 0m0.017s
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