Input 22-vdw_d3_stress.01-Be_hpc.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.663148054000000e+01 | -2.663148037000000e+01 | 2.640000000000000e-06 | -1.699999998550084e-07 | PASS |
| Ion-ion energy | -1.072082370000000e+01 | -1.072082370000000e+01 | 5.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.430454006000000e+01 | -1.430453990000000e+01 | 2.400000000000000e-06 | -1.600000025803183e-07 | PASS |
| Hartree energy | 2.808168730000000e+00 | 2.808168730000000e+00 | 2.750000000000000e-07 | -4.440892098500626e-16 | PASS |
| Int[n*v_xc] | -5.429693900000000e+00 | -5.429693909999999e+00 | 2.710000000000000e-07 | 9.999999051046871e-09 | PASS |
| Exchange energy | -3.895539280000000e+00 | -3.895539280000000e+00 | 1.950000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.068098800000000e-01 | -3.068098800000000e-01 | 1.530000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.199237750000000e+01 | 1.199237750000000e+01 | 8.960000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -2.648356012000000e+01 | -2.648356011000000e+01 | 1.060000000000000e-06 | -1.000000082740371e-08 | PASS |
| van der Waals energy | -2.529279000000000e-02 | -2.529279000000000e-02 | 1.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | 9.009940000000000e-01 | 9.016680000000000e-01 | 8.420000000000000e-04 | -6.740000000000634e-04 | PASS |
| Stress (11) | -5.117671859000000e-04 | -5.117671054000000e-04 | 8.580000000000000e-09 | -8.050000000359853e-11 | PASS |
| Stress (22) | -5.015346303000000e-04 | -5.015351540000000e-04 | 8.200000000000001e-09 | 5.237000000324343e-10 | PASS |
| Stress (33) | 1.182749406000000e-03 | 1.182749305000000e-03 | 1.020000000000000e-08 | 1.010000000301048e-10 | PASS |
| Stress (12) | 8.861653076999999e-06 | 8.861317325000000e-06 | 5.290000000000000e-10 | 3.357519999990579e-10 | PASS |
| Stress (21) | 8.861653076999999e-06 | 8.861317325000000e-06 | 5.290000000000000e-10 | 3.357519999990579e-10 | PASS |
| Stress (23) | 9.418897568000000e-19 | 9.625285670000001e-19 | 2.550000000000000e-18 | -2.063881020000009e-20 | PASS |
| Stress (32) | 1.070076955000000e-18 | 9.942621500000001e-19 | 2.520000000000000e-18 | 7.581480499999990e-20 | PASS |
| Stress (31) | -2.711712867000000e-20 | -1.242793157000000e-18 | 2.990000000000000e-18 | 1.215676028330000e-18 | PASS |
| Stress (13) | -2.801527070000000e-19 | -1.173019424000000e-18 | 3.080000000000000e-18 | 8.928667170000000e-19 | PASS |
| Pressure (H/b^3) | -5.648253000000000e-05 | -5.648234860000000e-05 | 8.990000000000000e-09 | -1.814000000015768e-10 | PASS |
| Pressure (GPa) | -1.661774010000000e+00 | -1.661768680000000e+00 | 2.650000000000000e-04 | -5.330000000025592e-06 | 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 |