Input 07-mgga.05-br89_primitive.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_intel-2022a_impi_omp

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 -1.156028264000000e+01 -1.156028264000000e+01 5.780000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy -1.980012852000000e+01 -1.980012852000000e+01 9.900000000000000e-08 -3.552713678800501e-15 PASS
Eigenvalues sum -4.187673730000000e+00 -4.187673730000000e+00 2.090000000000000e-07 0.000000000000000e+00 PASS
Hartree energy -1.122754400000000e+01 -1.122754400000000e+01 5.610000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -3.187210870000000e+00 -3.187210870000000e+00 1.590000000000000e-07 4.440892098500626e-16 PASS
Correlation energy -4.390451800000000e-01 -4.390451800000000e-01 2.200000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 8.469848790000000e+00 8.469848790000000e+00 4.230000000000000e-07 0.000000000000000e+00 PASS
External energy 1.462379714000000e+01 1.462379714000000e+01 7.310000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=1 ] -9.218320000000000e-01 -9.218450000000000e-01 4.610000000000000e-05 1.300000000004076e-05 PASS
Eigenvalue [ k=2, n=1 ] -8.239990000000000e-01 -8.240030000000000e-01 4.120000000000000e-05 4.000000000004000e-06 PASS
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