Input 25-Fe_polarized.01-gs.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_cmake: [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 -2.517340532700000e+02 -2.517340551900000e+02 5.000000000000000e-06 1.919999959909546e-06 PASS
Ion-ion energy -1.566336129300000e+02 -1.566336129300000e+02 7.830000000000001e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.046164305000000e+01 -3.046164352000000e+01 1.760000000000000e-06 4.699999998081239e-07 PASS
Hartree energy 6.510589229999999e+01 6.510589381000000e+01 3.000000000000000e-06 -1.510000004145695e-06 PASS
Exchange energy -3.308255872000000e+01 -3.308255894000000e+01 4.000000000000000e-07 2.199999968865995e-07 PASS
Correlation energy -2.702960100000000e+00 -2.702960120000000e+00 1.350000000000000e-07 1.999999987845058e-08 PASS
Kinetic energy 1.198139496000000e+02 1.198139516600000e+02 3.500000000000000e-06 -2.059999999914908e-06 PASS
External energy -2.442347658400000e+02 -2.442347691800000e+02 6.000000000000000e-06 3.340000006346600e-06 PASS
Compare to other inputs