Input 22-vdw_d3_stress.01-Be_hpc.inp
Commits >
Commit adc9f2ea8065b70b337db7e35c2a67771b9e5a60 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.681542306000000e+01 | -2.681542265000000e+01 | 4.510000000000000e-07 | -4.100000019491290e-07 | PASS |
| Ion-ion energy | -1.072082370000000e+01 | -1.072082370000000e+01 | 5.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.448241135000000e+01 | -1.448241101000000e+01 | 3.740000000000000e-07 | -3.400000014863735e-07 | PASS |
| Hartree energy | 2.826117140000000e+00 | 2.826117060000000e+00 | 1.410000000000000e-07 | 7.999999995789153e-08 | PASS |
| Int[n*v_xc] | -5.476587530000000e+00 | -5.476587520000001e+00 | 2.740000000000000e-07 | -9.999999051046871e-09 | PASS |
| Exchange energy | -3.930709160000000e+00 | -3.930709140000000e+00 | 1.970000000000000e-07 | -2.000000032253979e-08 | PASS |
| Correlation energy | -3.066564600000000e-01 | -3.066564600000000e-01 | 1.530000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.219103844000000e+01 | 1.219103826000000e+01 | 1.980000000000000e-07 | 1.799999989060552e-07 | PASS |
| External energy | -2.684909581000000e+01 | -2.684909557000000e+01 | 2.640000000000000e-07 | -2.400000020941206e-07 | PASS |
| van der Waals energy | -2.529279000000000e-02 | -2.529279000000000e-02 | 1.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | 9.090490000000000e-01 | 9.084750000000000e-01 | 6.310000000000001e-04 | 5.739999999999634e-04 | PASS |
| Stress (11) | 7.445444128000000e-04 | 7.445456858000000e-04 | 1.400000000000000e-09 | -1.273000000009093e-09 | PASS |
| Stress (22) | 7.445444128000000e-04 | 7.445456858000000e-04 | 1.400000000000000e-09 | -1.273000000009093e-09 | PASS |
| Stress (33) | 3.878766658000000e-03 | 3.878768120000000e-03 | 1.610000000000000e-09 | -1.462000000229668e-09 | PASS |
| Stress (12) | 5.646886315000000e-21 | -1.129377263000000e-21 | 3.000000000000000e-20 | 6.776263578000000e-21 | PASS |
| Stress (21) | 5.646886315000000e-21 | 1.129377260000000e-21 | 1.620000000000000e-20 | 4.517509055000000e-21 | PASS |
| Stress (23) | 8.024708102000000e-36 | 9.625285670000001e-19 | 2.550000000000000e-18 | -9.625285670000001e-19 | PASS |
| Stress (32) | 8.024708102000000e-36 | 9.942621500000001e-19 | 2.520000000000000e-18 | -9.942621500000001e-19 | PASS |
| Stress (31) | 8.024708102000000e-36 | -1.242793157000000e-18 | 2.990000000000000e-18 | 1.242793157000000e-18 | PASS |
| Stress (13) | 8.024708102000000e-36 | -1.173019424000000e-18 | 3.080000000000000e-18 | 1.173019424000000e-18 | PASS |
| Pressure (H/b^3) | -1.789285160000000e-03 | -1.789286490000000e-03 | 1.470000000000000e-09 | 1.329999999889753e-09 | PASS |
| Pressure (GPa) | -5.264260612000000e+01 | -5.264264542000000e+01 | 4.320000000000000e-05 | 3.929999999741085e-05 | 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 |