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
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