Input 28-mgga_kli.01-Si_scan.inp
Commits >
Commit ff858744384f796bd1ad65ff45f26dd2d219c42c >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
Name | Value | Reference | Precision | Difference | Status |
SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Total k-points | 7.290000000000000e+02 | 7.290000000000000e+02 | 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 | -7.948215350000000e+00 | -7.948215400000000e+00 | 3.970000000000000e-07 | 4.999999969612645e-08 | PASS |
Ion-ion energy | -7.817934600000000e+00 | -7.817934720000000e+00 | 3.910000000000000e-07 | 1.200000001588819e-07 | PASS |
Eigenvalues sum | -5.814791700000000e-01 | -5.814792300000000e-01 | 2.910000000000000e-07 | 5.999999996841865e-08 | PASS |
Hartree energy | 5.621437400000000e-01 | 5.621437400000000e-01 | 2.810000000000000e-07 | 0.000000000000000e+00 | PASS |
Exchange energy | -2.150093370000000e+00 | -2.150093360000000e+00 | 1.080000000000000e-07 | -9.999999939225290e-09 | PASS |
Correlation energy | -2.676944100000000e-01 | -2.676944100000000e-01 | 1.340000000000000e-07 | 0.000000000000000e+00 | PASS |
Kinetic energy | 3.054638130000000e+00 | 3.054638130000000e+00 | 1.530000000000000e-07 | 0.000000000000000e+00 | PASS |
External energy | -1.329723900000000e+00 | -1.329723900000000e+00 | 6.650000000000001e-08 | -2.220446049250313e-16 | PASS |
k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Eigenvalue 1 | -3.246820000000000e-01 | -3.246820000000000e-01 | 1.620000000000000e-05 | 0.000000000000000e+00 | PASS |
Eigenvalue 2 | 1.082130000000000e-01 | 1.082130000000000e-01 | 5.410000000000000e-06 | 0.000000000000000e+00 | PASS |
Eigenvalue 4 | 1.120220000000000e-01 | 1.120220000000000e-01 | 5.600000000000000e-06 | 0.000000000000000e+00 | PASS |
Eigenvalue 5 | 2.093100000000000e-01 | 2.093090000000000e-01 | 1.050000000000000e-05 | 1.000000000001000e-06 | PASS |