Input 25-Fe_polarized.01-gs.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_serial_opt

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 -2.517340549600000e+02 -2.517340551900000e+02 5.000000000000000e-06 2.299999550814391e-07 PASS
Ion-ion energy -1.566336129300000e+02 -1.566336129300000e+02 7.830000000000001e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.046164391000000e+01 -3.046164352000000e+01 1.760000000000000e-06 -3.900000002943216e-07 PASS
Hartree energy 6.510589317000000e+01 6.510589381000000e+01 3.000000000000000e-06 -6.399999961104186e-07 PASS
Exchange energy -3.308255883000000e+01 -3.308255894000000e+01 4.000000000000000e-07 1.099999948905861e-07 PASS
Correlation energy -2.702960110000000e+00 -2.702960120000000e+00 1.350000000000000e-07 9.999999939225290e-09 PASS
Kinetic energy 1.198139507400000e+02 1.198139516600000e+02 3.500000000000000e-06 -9.200000050668677e-07 PASS
External energy -2.442347677300000e+02 -2.442347691800000e+02 6.000000000000000e-06 1.450000013392128e-06 PASS
Compare to other inputs