Input 25-Fe_polarized.01-gs.inp

Commits > Commit b7dcc99023940be2b83de00317ffa33e598f3f55 > Run foss_opt_autotools: [foss2023a-serial]

Matches

Name Value Reference Precision Difference Status
Total k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 2.290000000000000e+02 2.290000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 8.000000000000000e+00 8.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.517340556900000e+02 -2.517340551900000e+02 5.000000000000000e-06 -5.000000271593308e-07 PASS
Ion-ion energy -1.566336129300000e+02 -1.566336129300000e+02 7.830000000000001e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.046164390000000e+01 -3.046164352000000e+01 1.760000000000000e-06 -3.799999994669179e-07 PASS
Hartree energy 6.510589392000000e+01 6.510589381000000e+01 3.000000000000000e-06 1.100000019960135e-07 PASS
Exchange energy -3.308255893000000e+01 -3.308255894000000e+01 4.000000000000000e-07 1.000000082740371e-08 PASS
Correlation energy -2.702960110000000e+00 -2.702960120000000e+00 1.350000000000000e-07 9.999999939225290e-09 PASS
Kinetic energy 1.198139515600000e+02 1.198139516600000e+02 3.500000000000000e-06 -9.999999406318238e-08 PASS
External energy -2.442347692000000e+02 -2.442347691800000e+02 6.000000000000000e-06 -1.999998744395270e-08 PASS
Compare to other inputs