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

Commits > Commit dd0acda4415b0ab64c529ca4a26922f9782edb94 > Run spack_foss-2022a_cuda_serial

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 -2.471726155600000e+02 -2.471726160000000e+02 1.100000000000000e-05 4.400000079840538e-07 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.643667302000000e+01 4.643667351000000e+01 9.860000000000000e-06 -4.899999979102176e-07 PASS
Exchange energy -2.776230714000000e+01 -2.776230672000000e+01 9.680000000000001e-07 -4.199999992238190e-07 PASS
Correlation energy -2.036663320000000e+00 -2.036663360000000e+00 1.020000000000000e-07 3.999999975690116e-08 PASS
External energy -2.107867957100000e+02 -2.107867965600000e+02 1.910000000000000e-05 8.499999921696144e-07 PASS
Eigenvalues sum -3.353198228000000e+01 -3.353198131000000e+01 1.650000000000000e-05 -9.700000020984589e-07 PASS
Kinetic energy 1.237767603600000e+02 1.237767599200000e+02 9.550000000000000e-06 4.399999937731991e-07 PASS
Hubbard energy 2.120101600000000e-01 2.120170000000000e-01 1.060000000000000e-05 -6.840000000007951e-06 PASS
Total Magnetic Moment 9.000000000000000e-06 6.000000000000000e-06 3.000000000000000e-05 3.000000000000000e-06 PASS
Local Magnetic Moment (Ni1) 3.349097000000000e+00 3.349096000000000e+00 1.670000000000000e-05 1.000000000139778e-06 PASS
Local Magnetic Moment (Ni2) -3.349097000000000e+00 -3.349096000000000e+00 1.670000000000000e-05 -1.000000000139778e-06 PASS
Local Magnetic Moment (O1) 1.000000000000000e-06 0.000000000000000e+00 2.000000000000000e-06 1.000000000000000e-06 PASS
Local Magnetic Moment (O2) 1.000000000000000e-06 0.000000000000000e+00 2.000000000000000e-06 1.000000000000000e-06 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 8.726348300000000e-01 8.726350300000000e-01 4.360000000000000e-07 -2.000000000057511e-07 PASS
Occupation Ni2 down 3d5 8.887798099999999e-01 8.887802600000000e-01 4.500000000000000e-06 -4.500000000406956e-07 PASS
Force 1 (x) 1.434098890000000e-10 1.517134210000000e-10 8.399999999999999e-11 -8.303531999999984e-12 PASS
Force 1 (y) 1.434030020000000e-10 1.517193457500000e-10 8.399999999999999e-11 -8.316343750000027e-12 PASS
Force 1 (z) -1.423422750000000e-10 -1.611236180000000e-10 1.350000000000000e-10 1.878134300000002e-11 PASS
Force 2 (x) 1.434418320000000e-10 1.517093850000000e-10 8.399999999999999e-11 -8.267553000000017e-12 PASS
Force 2 (y) 1.434442500000000e-10 1.517133880000000e-10 8.399999999999999e-11 -8.269137999999994e-12 PASS
Force 2 (z) -1.423564690000000e-10 -1.611362100000000e-10 1.350000000000000e-10 1.877974100000001e-11 PASS
Force 3 (x) -1.454295500000000e-07 -1.750619890000000e-07 1.740000000000000e-07 2.963243899999999e-08 PASS
Force 3 (y) -1.454295450000000e-07 -1.750619900000000e-07 1.740000000000000e-07 2.963244500000001e-08 PASS
Force 3 (z) 1.463126960000000e-07 1.763560490000000e-07 1.740000000000000e-07 -3.004335299999998e-08 PASS
Force 4 (x) 1.451426980000000e-07 1.748036956500000e-07 1.740000000000000e-07 -2.966099764999999e-08 PASS
Force 4 (y) 1.451426980000000e-07 1.748036900000000e-07 1.740000000000000e-07 -2.966099199999999e-08 PASS
Force 4 (z) -1.460279970000000e-07 -1.760444970000000e-07 1.740000000000000e-07 3.001649999999998e-08 PASS
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