Input 22-vdw_d3_stress.01-Be_hpc.inp
Commits >
Commit e321051bfbbb5a5d40cc69c07d513888d3b3fbd3 >
Run foss_cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.681542224000000e+01 | -2.681542265000000e+01 | 4.510000000000000e-07 | 4.099999983964153e-07 | PASS |
| Ion-ion energy | -1.072082370000000e+01 | -1.072082370000000e+01 | 5.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.448241067000000e+01 | -1.448241101000000e+01 | 3.740000000000000e-07 | 3.399999979336599e-07 | PASS |
| Hartree energy | 2.826116990000000e+00 | 2.826117060000000e+00 | 1.410000000000000e-07 | -7.000000001866624e-08 | PASS |
| Int[n*v_xc] | -5.476587470000000e+00 | -5.476587520000001e+00 | 2.740000000000000e-07 | 5.000000058430487e-08 | PASS |
| Exchange energy | -3.930709110000000e+00 | -3.930709140000000e+00 | 1.970000000000000e-07 | 2.999999981767587e-08 | PASS |
| Correlation energy | -3.066564600000000e-01 | -3.066564600000000e-01 | 1.530000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.219103808000000e+01 | 1.219103826000000e+01 | 1.980000000000000e-07 | -1.800000006824121e-07 | PASS |
| External energy | -2.684909533000000e+01 | -2.684909557000000e+01 | 2.640000000000000e-07 | 2.399999985414070e-07 | PASS |
| van der Waals energy | -2.529279000000000e-02 | -2.529279000000000e-02 | 1.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | 9.079010000000000e-01 | 9.084750000000000e-01 | 6.310000000000001e-04 | -5.740000000000745e-04 | PASS |
| Stress (11) | 7.445469589000000e-04 | 7.445456858000000e-04 | 1.400000000000000e-09 | 1.273099999987010e-09 | PASS |
| Stress (22) | 7.445469589000000e-04 | 7.445456858000000e-04 | 1.400000000000000e-09 | 1.273099999987010e-09 | PASS |
| Stress (33) | 3.878769580000000e-03 | 3.878768120000000e-03 | 1.610000000000000e-09 | 1.459999999803979e-09 | PASS |
| Stress (12) | -1.129377263000000e-21 | -1.129377263000000e-21 | 3.000000000000000e-20 | 0.000000000000000e+00 | PASS |
| Stress (21) | -1.129377263000000e-21 | 1.129377260000000e-21 | 1.620000000000000e-20 | -2.258754523000000e-21 | PASS |
| Stress (23) | 0.000000000000000e+00 | 9.625285670000001e-19 | 2.550000000000000e-18 | -9.625285670000001e-19 | PASS |
| Stress (32) | 0.000000000000000e+00 | 9.942621500000001e-19 | 2.520000000000000e-18 | -9.942621500000001e-19 | PASS |
| Stress (31) | -1.203706215000000e-35 | -1.242793157000000e-18 | 2.990000000000000e-18 | 1.242793157000000e-18 | PASS |
| Stress (13) | -1.203706215000000e-35 | -1.173019424000000e-18 | 3.080000000000000e-18 | 1.173019424000000e-18 | PASS |
| Pressure (H/b^3) | -1.789287830000000e-03 | -1.789286490000000e-03 | 1.470000000000000e-09 | -1.340000000066635e-09 | PASS |
| Pressure (GPa) | -5.264268471000000e+01 | -5.264264542000000e+01 | 4.320000000000000e-05 | -3.928999999658345e-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 |