Input 22-vdw_d3_stress.01-Be_hpc.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.663147919000000e+01 | -2.663148037000000e+01 | 2.640000000000000e-06 | 1.179999998157655e-06 | PASS |
| Ion-ion energy | -1.072082370000000e+01 | -1.072082370000000e+01 | 5.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.430453881000000e+01 | -1.430453990000000e+01 | 2.400000000000000e-06 | 1.089999997816449e-06 | PASS |
| Hartree energy | 2.808168620000000e+00 | 2.808168730000000e+00 | 2.750000000000000e-07 | -1.100000002196566e-07 | PASS |
| Int[n*v_xc] | -5.429693850000000e+00 | -5.429693909999999e+00 | 2.710000000000000e-07 | 5.999999963535174e-08 | PASS |
| Exchange energy | -3.895539240000000e+00 | -3.895539280000000e+00 | 1.950000000000000e-07 | 3.999999975690116e-08 | PASS |
| Correlation energy | -3.068098800000000e-01 | -3.068098800000000e-01 | 1.530000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.199237719000000e+01 | 1.199237750000000e+01 | 8.960000000000000e-07 | -3.100000007805193e-07 | PASS |
| External energy | -2.648355973000000e+01 | -2.648356011000000e+01 | 1.060000000000000e-06 | 3.799999994669179e-07 | PASS |
| van der Waals energy | -2.529279000000000e-02 | -2.529279000000000e-02 | 1.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | 9.024330000000000e-01 | 9.016680000000000e-01 | 8.420000000000000e-04 | 7.650000000000157e-04 | PASS |
| Stress (11) | -5.117642245000000e-04 | -5.117671054000000e-04 | 8.580000000000000e-09 | 2.880900000002719e-09 | PASS |
| Stress (22) | -5.015315013000000e-04 | -5.015351540000000e-04 | 8.200000000000001e-09 | 3.652699999997892e-09 | PASS |
| Stress (33) | 1.182750947000000e-03 | 1.182749305000000e-03 | 1.020000000000000e-08 | 1.641999999944105e-09 | PASS |
| Stress (12) | 8.861798236000000e-06 | 8.861317325000000e-06 | 5.290000000000000e-10 | 4.809109999992961e-10 | PASS |
| Stress (21) | 8.861798236000000e-06 | 8.861317325000000e-06 | 5.290000000000000e-10 | 4.809109999992961e-10 | PASS |
| Stress (23) | -1.087425747000000e-18 | 9.625285670000001e-19 | 2.550000000000000e-18 | -2.049954314000000e-18 | PASS |
| Stress (32) | -1.024725596000000e-18 | 9.942621500000001e-19 | 2.520000000000000e-18 | -2.018987746000000e-18 | PASS |
| Stress (31) | -1.328486833000000e-18 | -1.242793157000000e-18 | 2.990000000000000e-18 | -8.569367599999993e-20 | PASS |
| Stress (13) | -1.205426036000000e-18 | -1.173019424000000e-18 | 3.080000000000000e-18 | -3.240661199999999e-20 | PASS |
| Pressure (H/b^3) | -5.648507380000000e-05 | -5.648234860000000e-05 | 8.990000000000000e-09 | -2.725199999997383e-09 | PASS |
| Pressure (GPa) | -1.661848850000000e+00 | -1.661768680000000e+00 | 2.650000000000000e-04 | -8.016999999993502e-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 |