Input 01-nio.01-U5-gs.inp

Commits > Commit 917d830e9234ff154f8a96d6b6c157a89a03a450 > Run 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 -2.471726124100000e+02 -2.471726160000000e+02 1.100000000000000e-05 3.590000005715410e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.643666846000000e+01 4.643667351000000e+01 9.860000000000000e-06 -5.049999998618659e-06 PASS
Exchange energy -2.776230633000000e+01 -2.776230672000000e+01 9.680000000000001e-07 3.900000002943216e-07 PASS
Correlation energy -2.036663340000000e+00 -2.036663360000000e+00 1.020000000000000e-07 1.999999987845058e-08 PASS
External energy -2.107867864900000e+02 -2.107867965600000e+02 1.910000000000000e-05 1.007000000186054e-05 PASS
Eigenvalues sum -3.353198401000000e+01 -3.353198131000000e+01 1.650000000000000e-05 -2.700000003130754e-06 PASS
Kinetic energy 1.237767549400000e+02 1.237767599200000e+02 9.550000000000000e-06 -4.979999999932261e-06 PASS
Hubbard energy 2.120100100000000e-01 2.120170000000000e-01 1.060000000000000e-05 -6.990000000012264e-06 PASS
Total Magnetic Moment 8.000000000000000e-06 6.000000000000000e-06 3.000000000000000e-05 1.999999999999999e-06 PASS
Local Magnetic Moment (Ni1) 3.349098000000000e+00 3.349096000000000e+00 1.670000000000000e-05 2.000000000279556e-06 PASS
Local Magnetic Moment (Ni2) -3.349097000000000e+00 -3.349096000000000e+00 1.670000000000000e-05 -1.000000000139778e-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 8.726350000000000e-01 8.726350300000000e-01 4.360000000000000e-07 -2.999999992869817e-08 PASS
Occupation Ni2 down 3d5 8.887801500000000e-01 8.887802600000000e-01 4.500000000000000e-06 -1.099999999976120e-07 PASS
Force 1 (x) 2.349126510000000e-10 1.517134210000000e-10 8.399999999999999e-11 8.319922999999999e-11 PASS
Force 1 (y) 2.349109520000000e-10 1.517193457500000e-10 8.399999999999999e-11 8.319160624999997e-11 PASS
Force 1 (z) -2.468586830000000e-10 -1.611236180000000e-10 1.350000000000000e-10 -8.573506499999999e-11 PASS
Force 2 (x) 2.349221190000000e-10 1.517093850000000e-10 8.399999999999999e-11 8.321273399999998e-11 PASS
Force 2 (y) 2.349217610000000e-10 1.517133880000000e-10 8.399999999999999e-11 8.320837299999997e-11 PASS
Force 2 (z) -2.468598920000000e-10 -1.611362100000000e-10 1.350000000000000e-10 -8.572368199999996e-11 PASS
Force 3 (x) -1.196390270000000e-07 -1.750619890000000e-07 1.740000000000000e-07 5.542296200000000e-08 PASS
Force 3 (y) -1.196390270000000e-07 -1.750619900000000e-07 1.740000000000000e-07 5.542296300000000e-08 PASS
Force 3 (z) 1.218607220000000e-07 1.763560490000000e-07 1.740000000000000e-07 -5.449532699999998e-08 PASS
Force 4 (x) 1.191691920000000e-07 1.748036956500000e-07 1.740000000000000e-07 -5.563450365000000e-08 PASS
Force 4 (y) 1.191691940000000e-07 1.748036900000000e-07 1.740000000000000e-07 -5.563449599999999e-08 PASS
Force 4 (z) -1.213670030000000e-07 -1.760444970000000e-07 1.740000000000000e-07 5.467749400000000e-08 PASS
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