Input 22-vdw_d3_stress.01-Be_hpc.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.663147978000000e+01 | -2.663148037000000e+01 | 2.640000000000000e-06 | 5.899999990788274e-07 | PASS |
| Ion-ion energy | -1.072082370000000e+01 | -1.072082370000000e+01 | 5.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.430453932000000e+01 | -1.430453990000000e+01 | 2.400000000000000e-06 | 5.799999982514237e-07 | PASS |
| Hartree energy | 2.808168710000000e+00 | 2.808168730000000e+00 | 2.750000000000000e-07 | -2.000000032253979e-08 | PASS |
| Int[n*v_xc] | -5.429693890000000e+00 | -5.429693909999999e+00 | 2.710000000000000e-07 | 1.999999899027216e-08 | PASS |
| Exchange energy | -3.895539270000000e+00 | -3.895539280000000e+00 | 1.950000000000000e-07 | 9.999999939225290e-09 | PASS |
| Correlation energy | -3.068098800000000e-01 | -3.068098800000000e-01 | 1.530000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.199237739000000e+01 | 1.199237750000000e+01 | 8.960000000000000e-07 | -1.100000002196566e-07 | PASS |
| External energy | -2.648356000000000e+01 | -2.648356011000000e+01 | 1.060000000000000e-06 | 1.099999984432998e-07 | PASS |
| van der Waals energy | -2.529279000000000e-02 | -2.529279000000000e-02 | 1.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | 9.005240000000000e-01 | 9.010020000000000e-01 | 5.250000000000000e-04 | -4.779999999999784e-04 | PASS |
| Stress (11) | -5.066495302000000e-04 | -5.066511295000000e-04 | 8.389999999999999e-09 | 1.599300000049673e-09 | PASS |
| Stress (22) | -5.066495302000000e-04 | -5.066511295000000e-04 | 8.389999999999999e-09 | 1.599300000049673e-09 | PASS |
| Stress (33) | 1.182750543000000e-03 | 1.182749305000000e-03 | 1.020000000000000e-08 | 1.238000000040526e-09 | PASS |
| Stress (12) | 2.205814967000000e-24 | 0.000000000000000e+00 | 2.430000000000000e-24 | 2.205814967000000e-24 | PASS |
| Stress (21) | 2.205814967000000e-24 | 0.000000000000000e+00 | 1.580000000000000e-23 | 2.205814967000000e-24 | PASS |
| Stress (23) | 3.209883241000000e-35 | 9.625285670000001e-19 | 2.550000000000000e-18 | -9.625285670000001e-19 | PASS |
| Stress (32) | -3.209883241000000e-35 | 9.942621500000001e-19 | 2.520000000000000e-18 | -9.942621500000001e-19 | PASS |
| Stress (31) | -4.012354051000000e-36 | -1.242793157000000e-18 | 2.990000000000000e-18 | 1.242793157000000e-18 | PASS |
| Stress (13) | -2.608030133000000e-35 | -1.173019424000000e-18 | 3.080000000000000e-18 | 1.173019424000000e-18 | PASS |
| Pressure (H/b^3) | -5.648382770000000e-05 | -5.648234860000000e-05 | 8.990000000000000e-09 | -1.479099999997355e-09 | PASS |
| Pressure (GPa) | -1.661812190000000e+00 | -1.661768680000000e+00 | 2.650000000000000e-04 | -4.351000000002436e-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 |