Input 25-Fe_polarized.01-gs.inp

Commits > Commit 17b096911440bfe83ad69af07734b73ecc024f80 > Run spack_foss-2022a_mpi_min

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 -2.517340558400000e+02 -2.517340551900000e+02 5.000000000000000e-06 -6.500000324649591e-07 PASS
Ion-ion energy -1.566336129300000e+02 -1.566336129300000e+02 7.830000000000001e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.046164357000000e+01 -3.046164352000000e+01 3.000000000000000e-06 -5.000000058430487e-08 PASS
Hartree energy 6.510589443000001e+01 6.510589381000000e+01 5.000000000000000e-06 6.200000086664659e-07 PASS
Exchange energy -3.308255900000000e+01 -3.308255894000000e+01 5.000000000000000e-07 -6.000000496442226e-08 PASS
Correlation energy -2.702960120000000e+00 -2.702960120000000e+00 1.350000000000000e-07 -4.440892098500626e-16 PASS
Kinetic energy 1.198139521200000e+02 1.198139516600000e+02 4.500000000000000e-06 4.599999954280065e-07 PASS
External energy -2.442347701900000e+02 -2.442347691800000e+02 6.500000000000000e-06 -1.010000005408074e-06 PASS
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