Input 25-Fe_polarized.01-gs.inp

Commits > Commit dbbd967b788cdda4a2df74a46ac2e5066a09d99b > Run intel_mpi_autotools: [intel2023a-mpi]

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 -2.517340571100000e+02 -2.517340551900000e+02 5.000000000000000e-06 -1.920000045174675e-06 PASS
Ion-ion energy -1.566336129300000e+02 -1.566336129300000e+02 7.830000000000001e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.046164434000000e+01 -3.046164352000000e+01 1.760000000000000e-06 -8.200000003455443e-07 PASS
Hartree energy 6.510589495000001e+01 6.510589381000000e+01 3.590000000000000e-06 1.140000009058895e-06 PASS
Exchange energy -3.308255912000000e+01 -3.308255894000000e+01 4.950000000000000e-07 -1.800000006824121e-07 PASS
Correlation energy -2.702960120000000e+00 -2.702960120000000e+00 1.350000000000000e-07 -4.440892098500626e-16 PASS
Kinetic energy 1.198139530700000e+02 1.198139516600000e+02 4.400000000000000e-06 1.409999995871658e-06 PASS
External energy -2.442347715400000e+02 -2.442347692000000e+02 7.470000000000000e-06 -2.339999980449647e-06 PASS
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