Input 25-Fe_polarized.01-gs.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2022a_cuda_mpi_omp

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 -2.517340555300000e+02 -2.517340551900000e+02 5.000000000000000e-06 -3.400000423425809e-07 PASS
Ion-ion energy -1.566336129300000e+02 -1.566336129300000e+02 7.830000000000001e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.046164353000000e+01 -3.046164352000000e+01 3.000000000000000e-06 -1.000000082740371e-08 PASS
Hartree energy 6.510589415000000e+01 6.510589381000000e+01 5.000000000000000e-06 3.399999997100167e-07 PASS
Exchange energy -3.308255896000000e+01 -3.308255894000000e+01 5.000000000000000e-07 -2.000000165480742e-08 PASS
Correlation energy -2.702960120000000e+00 -2.702960120000000e+00 1.350000000000000e-07 -4.440892098500626e-16 PASS
Kinetic energy 1.198139519000000e+02 1.198139516600000e+02 4.500000000000000e-06 2.400000056468343e-07 PASS
External energy -2.442347697300000e+02 -2.442347691800000e+02 6.500000000000000e-06 -5.500000099800673e-07 PASS
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