Input 25-Fe_polarized.01-gs.inp

Commits > Commit f4bc596bdcf3afff33b833944576bfd5457df1bc > 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 -2.517340556700000e+02 -2.517340551900000e+02 5.000000000000000e-06 -4.800000397153781e-07 PASS
Ion-ion energy -1.566336129300000e+02 -1.566336129300000e+02 7.830000000000001e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.046164410000000e+01 -3.046164352000000e+01 1.760000000000000e-06 -5.800000018041374e-07 PASS
Hartree energy 6.510589374000000e+01 6.510589381000000e+01 3.590000000000000e-06 -6.999999868639861e-08 PASS
Exchange energy -3.308255902000000e+01 -3.308255894000000e+01 4.950000000000000e-07 -7.999999951380232e-08 PASS
Correlation energy -2.702960100000000e+00 -2.702960120000000e+00 1.350000000000000e-07 1.999999987845058e-08 PASS
Kinetic energy 1.198139517600000e+02 1.198139516600000e+02 4.400000000000000e-06 9.999999406318238e-08 PASS
External energy -2.442347691400000e+02 -2.442347692000000e+02 7.470000000000000e-06 6.000001917527698e-08 PASS
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