Input 25-Fe_polarized.01-gs.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run eb_foss-2022a_mpi_debug

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 -2.517340563300000e+02 -2.517340551900000e+02 5.000000000000000e-06 -1.140000023269749e-06 PASS
Ion-ion energy -1.566336129300000e+02 -1.566336129300000e+02 7.830000000000001e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.046164430000000e+01 -3.046164352000000e+01 1.500000000000000e-06 -7.800000005886432e-07 PASS
Hartree energy 6.510589419000000e+01 6.510589381000000e+01 3.000000000000000e-06 3.800000030196315e-07 PASS
Exchange energy -3.308255902000000e+01 -3.308255894000000e+01 4.000000000000000e-07 -7.999999951380232e-08 PASS
Correlation energy -2.702960110000000e+00 -2.702960120000000e+00 1.350000000000000e-07 9.999999939225290e-09 PASS
Kinetic energy 1.198139520600000e+02 1.198139516600000e+02 3.500000000000000e-06 4.000000046744390e-07 PASS
External energy -2.442347698800000e+02 -2.442347691800000e+02 6.000000000000000e-06 -6.999999868639861e-07 PASS
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