Input 07-mgga.01-tb09_gs_symm.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Total k-points 2.700000000000000e+01 2.700000000000000e+01 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 2.270000000000000e+02 2.270000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 2.400000000000000e+01 2.400000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy (libxc5) -4.666798153000000e+01 -4.666798153000001e+01 2.330000000000000e-07 7.105427357601002e-15 PASS
Eigenvalues sum (libxc5) -3.847722140000000e+00 -3.847722140000000e+00 1.920000000000000e-07 0.000000000000000e+00 PASS
Hartree energy (libxc5) 4.314588280000000e+00 4.314588280000001e+00 2.160000000000000e-07 -8.881784197001252e-16 PASS
Correlation energy (libxc5) -1.785935060000000e+00 -1.785935060000000e+00 8.930000000000000e-08 2.220446049250313e-16 PASS
Kinetic energy (libxc5) 3.517331375000000e+01 3.517331375000000e+01 1.760000000000000e-07 0.000000000000000e+00 PASS
External energy (libxc5) -2.847874442000000e+01 -2.847874442000000e+01 1.420000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -4.294217323000000e+01 -4.294217323000000e+01 2.150000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -1.294903084000000e+01 -1.294903084000000e+01 6.470000000000000e-08 0.000000000000000e+00 PASS
Direct gap 2.297000000000000e-01 2.297000000000000e-01 1.150000000000000e-03 0.000000000000000e+00 PASS
Indirect gap 2.135000000000000e-01 2.135000000000000e-01 1.070000000000000e-03 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=1 ] (libxc5) -2.419800000000000e-01 -2.419800000000000e-01 1.210000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=8 ] (libxc5) -3.929200000000000e-02 -3.929200000000000e-02 1.960000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=16 ] (libxc5) 4.104660000000000e-01 4.104660000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=17 ] (libxc5) 4.104660000000000e-01 4.104660000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=1 ] (libxc5) -4.070910000000000e-01 -4.070910000000000e-01 2.040000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=8 ] (libxc5) -8.623599999999999e-02 -8.623599999999999e-02 8.620000000000000e-16 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=16 ] (libxc5) 3.942900000000000e-01 3.942900000000000e-01 1.970000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=17 ] (libxc5) 4.006700000000000e-01 4.006700000000000e-01 2.000000000000000e-04 0.000000000000000e+00 PASS
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