Input 29-soc_solids.01-gs.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total k-points 3.000000000000000e+00 3.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 2.290000000000000e+02 2.290000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 4.800000000000000e+01 4.800000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -5.362616480000000e+00 -5.362616480000000e+00 2.680000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -6.595957720000000e+00 -6.595957719999999e+00 3.300000000000000e-07 -8.881784197001252e-16 PASS
Eigenvalues sum 8.367700000000000e-01 8.367700000000000e-01 4.180000000000000e-04 0.000000000000000e+00 PASS
Hartree energy 6.384852000000001e-02 6.384852000000001e-02 3.190000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -1.279080000000000e+00 -1.279080000000000e+00 6.400000000000000e-05 0.000000000000000e+00 PASS
Correlation energy -2.358682600000000e-01 -2.358682800000000e-01 1.180000000000000e-07 2.000000001722846e-08 PASS
Kinetic energy 2.300644840000000e+00 2.300644840000000e+00 1.150000000000000e-07 -4.440892098500626e-16 PASS
External energy 3.837961400000000e-01 3.837961400000000e-01 1.920000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 -2.588340000000000e-01 -2.588340000000000e-01 1.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -2.588340000000000e-01 -2.588340000000000e-01 1.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 5.902010000000000e-01 5.902010000000000e-01 2.950000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 7.689430000000000e-01 7.689430000000000e-01 3.840000000000000e-05 0.000000000000000e+00 PASS
Total Magnetic Moment - x 0.000000000000000e+00 0.000000000000000e+00 5.100000000000000e-05 0.000000000000000e+00 PASS
Total Magnetic Moment - y 0.000000000000000e+00 0.000000000000000e+00 5.100000000000000e-05 0.000000000000000e+00 PASS
Total Magnetic Moment - z 0.000000000000000e+00 0.000000000000000e+00 5.100000000000000e-05 0.000000000000000e+00 PASS
x current sp 1 -1.465982618369770e-03 -1.465982618437710e-03 7.430000000000000e-14 6.794001125576266e-14 PASS
x current sp 2 1.465982618369770e-03 1.465982618437920e-03 7.460000000000001e-14 -6.814991279635585e-14 PASS
x current sp 3 -3.866525122260080e-03 -3.866525122224400e-03 1.260000000000000e-13 -3.567979245389097e-14 PASS
x current sp 4 3.858082244829090e-03 3.858082244898000e-03 8.720000000000000e-14 -6.891058904057168e-14 PASS
z Force Local 5.020598000000000e-13 1.438051600000000e-13 7.559999999999999e-12 3.582546400000000e-13 PASS
z Force NL 5.816364730000000e-13 1.942663300000000e-13 1.100000000000000e-11 3.873701430000000e-13 PASS
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