Input 07-mgga.05-br89_primitive.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Total k-points 9.000000000000000e+00 9.000000000000000e+00 1.000000000000000e-07 0.000000000000000e+00 PASS
Reduced k-points 9.000000000000000e+00 9.000000000000000e+00 1.000000000000000e-07 0.000000000000000e+00 PASS
Space group 1.910000000000000e+02 1.910000000000000e+02 1.000000000000000e-07 0.000000000000000e+00 PASS
No. of symmetries 1.200000000000000e+01 1.200000000000000e+01 1.000000000000000e-07 0.000000000000000e+00 PASS
Total energy -1.156017760000000e+01 -1.156017760500000e+01 1.650000000000000e-08 5.000000413701855e-09 PASS
Ion-ion energy -1.980012852000000e+01 -1.980012852000000e+01 9.900000000000000e-08 -3.552713678800501e-15 PASS
Eigenvalues sum -4.187494720000000e+00 -4.187494730000000e+00 2.090000000000000e-07 9.999999939225290e-09 PASS
Hartree energy -1.122747131000000e+01 -1.122747130000000e+01 5.610000000000000e-08 -1.000000082740371e-08 PASS
Exchange energy -3.187185290000000e+00 -3.187185290000000e+00 1.590000000000000e-07 -4.440892098500626e-16 PASS
Correlation energy -4.390447300000000e-01 -4.390447300000000e-01 2.200000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 8.469179329999999e+00 8.469179329999999e+00 4.230000000000000e-07 0.000000000000000e+00 PASS
External energy 1.462447291000000e+01 1.462447291000000e+01 7.310000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=1 ] -9.218450000000000e-01 -9.218450000000000e-01 4.610000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=1 ] -8.240030000000000e-01 -8.240030000000000e-01 4.120000000000000e-05 0.000000000000000e+00 PASS
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