Input 25-Fe_polarized.01-gs.inp

Commits > Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 > Run foss-cmake-zen4: [foss2023a-mpi, foss-min-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 -2.517340561900000e+02 -2.517340551900000e+02 5.000000000000000e-06 -1.000000025896952e-06 PASS
Ion-ion energy -1.566336129300000e+02 -1.566336129300000e+02 7.830000000000001e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.046164386000000e+01 -3.046164352000000e+01 1.760000000000000e-06 -3.399999997100167e-07 PASS
Hartree energy 6.510589450000001e+01 6.510589381000000e+01 3.590000000000000e-06 6.900000073528645e-07 PASS
Exchange energy -3.308255904000000e+01 -3.308255894000000e+01 4.950000000000000e-07 -1.000000011686097e-07 PASS
Correlation energy -2.702960120000000e+00 -2.702960120000000e+00 1.350000000000000e-07 -4.440892098500626e-16 PASS
Kinetic energy 1.198139524600000e+02 1.198139516600000e+02 4.400000000000000e-06 7.999999951380232e-07 PASS
External energy -2.442347705700000e+02 -2.442347692000000e+02 7.470000000000000e-06 -1.369999978351188e-06 PASS
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