Input 22-vdw_d3_stress.01-Be_hpc.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_intel_omp_autotools: [intel2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.663148277000000e+01 | -2.663148037000000e+01 | 2.640000000000000e-06 | -2.400000003177638e-06 | PASS |
| Ion-ion energy | -1.072082370000000e+01 | -1.072082370000000e+01 | 5.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.430454208000000e+01 | -1.430453990000000e+01 | 2.400000000000000e-06 | -2.180000000961968e-06 | PASS |
| Hartree energy | 2.808168980000000e+00 | 2.808168730000000e+00 | 2.750000000000000e-07 | 2.499999998128999e-07 | PASS |
| Int[n*v_xc] | -5.429694040000000e+00 | -5.429693909999999e+00 | 2.710000000000000e-07 | -1.300000009862856e-07 | PASS |
| Exchange energy | -3.895539390000000e+00 | -3.895539280000000e+00 | 1.950000000000000e-07 | -1.100000002196566e-07 | PASS |
| Correlation energy | -3.068098800000000e-01 | -3.068098800000000e-01 | 1.530000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.199237832000000e+01 | 1.199237750000000e+01 | 8.960000000000000e-07 | 8.200000003455443e-07 | PASS |
| External energy | -2.648356107000000e+01 | -2.648356011000000e+01 | 1.060000000000000e-06 | -9.600000012710552e-07 | PASS |
| van der Waals energy | -2.529279000000000e-02 | -2.529279000000000e-02 | 1.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | 9.009330000000000e-01 | 9.016680000000000e-01 | 8.420000000000000e-04 | -7.350000000000412e-04 | PASS |
| Stress (11) | -5.117749034000000e-04 | -5.117671054000000e-04 | 8.580000000000000e-09 | -7.797999999957332e-09 | PASS |
| Stress (22) | -5.015426121000000e-04 | -5.015351540000000e-04 | 8.200000000000001e-09 | -7.458099999992779e-09 | PASS |
| Stress (33) | 1.182740031000000e-03 | 1.182749305000000e-03 | 1.020000000000000e-08 | -9.274000000022639e-09 | PASS |
| Stress (12) | 8.861424226000000e-06 | 8.861317325000000e-06 | 5.290000000000000e-10 | 1.069009999997357e-10 | PASS |
| Stress (21) | 8.861424226000000e-06 | 8.861317325000000e-06 | 5.290000000000000e-10 | 1.069009999997357e-10 | PASS |
| Stress (23) | 5.836881318000000e-19 | 9.625285670000001e-19 | 2.550000000000000e-18 | -3.788404352000001e-19 | PASS |
| Stress (32) | 5.839622486000000e-19 | 9.942621500000001e-19 | 2.520000000000000e-18 | -4.102999014000001e-19 | PASS |
| Stress (31) | -3.379193276000000e-19 | -1.242793157000000e-18 | 2.990000000000000e-18 | 9.048738294000001e-19 | PASS |
| Stress (13) | -5.909549060000000e-19 | -1.173019424000000e-18 | 3.080000000000000e-18 | 5.820645180000000e-19 | PASS |
| Pressure (H/b^3) | -5.647417170000000e-05 | -5.648234860000000e-05 | 8.990000000000000e-09 | 8.176900000003218e-09 | PASS |
| Pressure (GPa) | -1.661528100000000e+00 | -1.661768680000000e+00 | 2.650000000000000e-04 | 2.405800000000458e-04 | PASS |
| vdW Stress (11) | -2.387059073000000e-04 | -2.387059073000000e-04 | 1.200000000000000e-12 | 0.000000000000000e+00 | PASS |
| vdW Stress (22) | -2.387059073000000e-04 | -2.387059073000000e-04 | 1.200000000000000e-12 | 0.000000000000000e+00 | PASS |
| vdW Stress (33) | -2.393470048000000e-04 | -2.393470048000000e-04 | 1.200000000000000e-12 | 2.710505431213761e-20 | PASS |