Input 22-vdw_d3_stress.01-Be_hpc.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_valgrind_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.663147797000000e+01 | -2.663148037000000e+01 | 2.640000000000000e-06 | 2.399999999624924e-06 | PASS |
| Ion-ion energy | -1.072082370000000e+01 | -1.072082370000000e+01 | 5.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.430453772000000e+01 | -1.430453990000000e+01 | 2.400000000000000e-06 | 2.179999997409254e-06 | PASS |
| Hartree energy | 2.808168480000000e+00 | 2.808168730000000e+00 | 2.750000000000000e-07 | -2.500000002569891e-07 | PASS |
| Int[n*v_xc] | -5.429693780000000e+00 | -5.429693909999999e+00 | 2.710000000000000e-07 | 1.299999992099288e-07 | PASS |
| Exchange energy | -3.895539180000000e+00 | -3.895539280000000e+00 | 1.950000000000000e-07 | 9.999999983634211e-08 | PASS |
| Correlation energy | -3.068098800000000e-01 | -3.068098800000000e-01 | 1.530000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.199237669000000e+01 | 1.199237750000000e+01 | 8.960000000000000e-07 | -8.099999995181406e-07 | PASS |
| External energy | -2.648355915000000e+01 | -2.648356011000000e+01 | 1.060000000000000e-06 | 9.599999977183415e-07 | PASS |
| van der Waals energy | -2.529279000000000e-02 | -2.529279000000000e-02 | 1.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | 9.009030000000000e-01 | 9.016680000000000e-01 | 8.420000000000000e-04 | -7.650000000000157e-04 | PASS |
| Stress (11) | -5.117593075000000e-04 | -5.117671054000000e-04 | 8.580000000000000e-09 | 7.797899999979416e-09 | PASS |
| Stress (22) | -5.015276949000000e-04 | -5.015351540000000e-04 | 8.200000000000001e-09 | 7.459099999988783e-09 | PASS |
| Stress (33) | 1.182758579000000e-03 | 1.182749305000000e-03 | 1.020000000000000e-08 | 9.274000000022639e-09 | PASS |
| Stress (12) | 8.860836415000000e-06 | 8.861317325000000e-06 | 5.290000000000000e-10 | -4.809100000006689e-10 | PASS |
| Stress (21) | 8.860836415000000e-06 | 8.861317325000000e-06 | 5.290000000000000e-10 | -4.809100000006689e-10 | PASS |
| Stress (23) | 1.325622552000000e-18 | 9.625285670000001e-19 | 2.550000000000000e-18 | 3.630939849999998e-19 | PASS |
| Stress (32) | 1.326389568000000e-18 | 9.942621500000001e-19 | 2.520000000000000e-18 | 3.321274179999999e-19 | PASS |
| Stress (31) | 1.404031017000000e-18 | -1.242793157000000e-18 | 2.990000000000000e-18 | 2.646824174000000e-18 | PASS |
| Stress (13) | 1.557100914000000e-18 | -1.173019424000000e-18 | 3.080000000000000e-18 | 2.730120338000000e-18 | PASS |
| Pressure (H/b^3) | -5.649052550000000e-05 | -5.648234860000000e-05 | 8.990000000000000e-09 | -8.176899999996442e-09 | PASS |
| Pressure (GPa) | -1.662009250000000e+00 | -1.661768680000000e+00 | 2.650000000000000e-04 | -2.405700000001065e-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 |