Input 22-vdw_d3_stress.01-Be_hpc.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.663148023000000e+01 | -2.663148037000000e+01 | 2.640000000000000e-06 | 1.399999973727972e-07 | PASS |
| Ion-ion energy | -1.072082370000000e+01 | -1.072082370000000e+01 | 5.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.430453963000000e+01 | -1.430453990000000e+01 | 2.400000000000000e-06 | 2.699999974709044e-07 | PASS |
| Hartree energy | 2.808168880000000e+00 | 2.808168730000000e+00 | 2.750000000000000e-07 | 1.499999999765578e-07 | PASS |
| Int[n*v_xc] | -5.429693990000000e+00 | -5.429693909999999e+00 | 2.710000000000000e-07 | -8.000000040198074e-08 | PASS |
| Exchange energy | -3.895539350000000e+00 | -3.895539280000000e+00 | 1.950000000000000e-07 | -7.000000001866624e-08 | PASS |
| Correlation energy | -3.068098800000000e-01 | -3.068098800000000e-01 | 1.530000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.199237796000000e+01 | 1.199237750000000e+01 | 8.960000000000000e-07 | 4.600000007570770e-07 | PASS |
| External energy | -2.648356065000000e+01 | -2.648356011000000e+01 | 1.060000000000000e-06 | -5.400000020472362e-07 | PASS |
| van der Waals energy | -2.529279000000000e-02 | -2.529279000000000e-02 | 1.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | 9.011190000000000e-01 | 9.016680000000000e-01 | 8.420000000000000e-04 | -5.490000000000217e-04 | PASS |
| Stress (11) | -5.117698192000000e-04 | -5.117671054000000e-04 | 8.580000000000000e-09 | -2.713799999933160e-09 | PASS |
| Stress (22) | -5.015376034000000e-04 | -5.015351540000000e-04 | 8.200000000000001e-09 | -2.449399999992184e-09 | PASS |
| Stress (33) | 1.182747203000000e-03 | 1.182749305000000e-03 | 1.020000000000000e-08 | -2.101999999840759e-09 | PASS |
| Stress (12) | 8.861358844000000e-06 | 8.861317325000000e-06 | 5.290000000000000e-10 | 4.151899999952041e-11 | PASS |
| Stress (21) | 8.861358844000000e-06 | 8.861317325000000e-06 | 5.290000000000000e-10 | 4.151899999952041e-11 | PASS |
| Stress (23) | 2.841339543000000e-18 | 9.625285670000001e-19 | 2.550000000000000e-18 | 1.878810976000000e-18 | PASS |
| Stress (32) | 2.841172713000000e-18 | 9.942621500000001e-19 | 2.520000000000000e-18 | 1.846910563000000e-18 | PASS |
| Stress (31) | -7.035744613000000e-19 | -1.242793157000000e-18 | 2.990000000000000e-18 | 5.392186957000001e-19 | PASS |
| Stress (13) | -5.805171546000000e-19 | -1.173019424000000e-18 | 3.080000000000000e-18 | 5.925022694000000e-19 | PASS |
| Pressure (H/b^3) | -5.647992680000000e-05 | -5.648234860000000e-05 | 8.990000000000000e-09 | 2.421800000002180e-09 | PASS |
| Pressure (GPa) | -1.661697420000000e+00 | -1.661768680000000e+00 | 2.650000000000000e-04 | 7.125999999990640e-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 |