Input 01-nio.01-U5-gs.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
Name | Value | Reference | Precision | Difference | Status |
Total k-points | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Reduced k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Total energy | -2.471726196700000e+02 | -2.471726160000000e+02 | 1.100000000000000e-05 | -3.669999983912930e-06 | PASS |
Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
Hartree energy | 4.643667152000000e+01 | 4.643667351000000e+01 | 9.860000000000000e-06 | -1.990000001228509e-06 | PASS |
Exchange energy | -2.776230728000000e+01 | -2.776230672000000e+01 | 9.680000000000001e-07 | -5.600000001493299e-07 | PASS |
Correlation energy | -2.036663300000000e+00 | -2.036663360000000e+00 | 1.020000000000000e-07 | 6.000000007944095e-08 | PASS |
External energy | -2.107867918000000e+02 | -2.107867965600000e+02 | 1.910000000000000e-05 | 4.759999995940234e-06 | PASS |
Eigenvalues sum | -3.353198811000000e+01 | -3.353198131000000e+01 | 1.650000000000000e-05 | -6.800000001305762e-06 | PASS |
Kinetic energy | 1.237767582700000e+02 | 1.237767599200000e+02 | 9.550000000000000e-06 | -1.650000001518492e-06 | PASS |
Hubbard energy | 2.120097500000000e-01 | 2.120170000000000e-01 | 1.060000000000000e-05 | -7.250000000014190e-06 | PASS |
Total Magnetic Moment | 2.000000000000000e-06 | 6.000000000000000e-06 | 3.000000000000000e-05 | -4.000000000000001e-06 | PASS |
Local Magnetic Moment (Ni1) | 3.349099000000000e+00 | 3.349096000000000e+00 | 1.670000000000000e-05 | 2.999999999975245e-06 | PASS |
Local Magnetic Moment (Ni2) | -3.349099000000000e+00 | -3.349096000000000e+00 | 1.670000000000000e-05 | -2.999999999975245e-06 | PASS |
Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.000000000000000e-06 | 0.000000000000000e+00 | PASS |
Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.000000000000000e-06 | 0.000000000000000e+00 | PASS |
k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Eigenvalue 1 | -3.091355000000000e+00 | -3.091355000000000e+00 | 1.550000000000000e-05 | 0.000000000000000e+00 | PASS |
Eigenvalue 8 | -2.961429000000000e+00 | -2.961429000000000e+00 | 1.480000000000000e-05 | 0.000000000000000e+00 | PASS |
Eigenvalue 16 | -4.388940000000000e-01 | -4.390400000000000e-01 | 2.200000000000000e-04 | 1.459999999999795e-04 | PASS |
Eigenvalue 17 | -1.660720000000000e-01 | -1.660720000000000e-01 | 8.300000000000000e-06 | 0.000000000000000e+00 | PASS |
Occupation Ni2 down 3d4 | 8.726348100000000e-01 | 8.726350300000000e-01 | 4.360000000000000e-07 | -2.199999999952240e-07 | PASS |
Occupation Ni2 down 3d5 | 8.887797800000000e-01 | 8.887802600000000e-01 | 4.500000000000000e-06 | -4.799999999693938e-07 | PASS |
Force 1 (x) | 1.172027380000000e-10 | 1.517134210000000e-10 | 8.399999999999999e-11 | -3.451068299999998e-11 | PASS |
Force 1 (y) | 1.172016030000000e-10 | 1.517193457500000e-10 | 8.399999999999999e-11 | -3.451774275000004e-11 | PASS |
Force 1 (z) | -1.123163510000000e-10 | -1.611236180000000e-10 | 1.350000000000000e-10 | 4.880726700000002e-11 | PASS |
Force 2 (x) | 1.172111860000000e-10 | 1.517093850000000e-10 | 8.399999999999999e-11 | -3.449819900000001e-11 | PASS |
Force 2 (y) | 1.172109370000000e-10 | 1.517133880000000e-10 | 8.399999999999999e-11 | -3.450245100000001e-11 | PASS |
Force 2 (z) | -1.123181890000000e-10 | -1.611362100000000e-10 | 1.350000000000000e-10 | 4.881802100000002e-11 | PASS |
Force 3 (x) | -4.329419650000000e-08 | -1.750619890000000e-07 | 1.740000000000000e-07 | 1.317677925000000e-07 | PASS |
Force 3 (y) | -4.329419560000000e-08 | -1.750619900000000e-07 | 1.740000000000000e-07 | 1.317677944000000e-07 | PASS |
Force 3 (z) | 4.381372280000000e-08 | 1.763560490000000e-07 | 1.740000000000000e-07 | -1.325423262000000e-07 | PASS |
Force 4 (x) | 4.305978250000000e-08 | 1.748036956500000e-07 | 1.740000000000000e-07 | -1.317439131500000e-07 | PASS |
Force 4 (y) | 4.305978310000000e-08 | 1.748036900000000e-07 | 1.740000000000000e-07 | -1.317439069000000e-07 | PASS |
Force 4 (z) | -4.358908820000000e-08 | -1.760444970000000e-07 | 1.740000000000000e-07 | 1.324554088000000e-07 | PASS |