Input 22-vdw_d3_stress.01-Be_hpc.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cmake: [foss2022a-serial, foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.681542453000000e+01 | -2.681542412000000e+01 | 4.510000000000000e-07 | -4.100000055018427e-07 | PASS |
| Ion-ion energy | -1.072082370000000e+01 | -1.072082370000000e+01 | 5.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.448241269000000e+01 | -1.448241232000000e+01 | 4.070000000000000e-07 | -3.700000021922278e-07 | PASS |
| Hartree energy | 2.826117280000000e+00 | 2.826117240000000e+00 | 1.410000000000000e-07 | 3.999999975690116e-08 | PASS |
| Int[n*v_xc] | -5.476587580000000e+00 | -5.476587520000001e+00 | 2.740000000000000e-07 | -5.999999963535174e-08 | PASS |
| Exchange energy | -3.930709190000000e+00 | -3.930709140000000e+00 | 1.970000000000000e-07 | -5.000000014021566e-08 | PASS |
| Correlation energy | -3.066564600000000e-01 | -3.066564600000000e-01 | 1.530000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.219103881000000e+01 | 1.219103872000000e+01 | 9.350000000000000e-08 | 9.000000034120603e-08 | PASS |
| External energy | -2.684909627000000e+01 | -2.684909615000000e+01 | 1.340000000000000e-07 | -1.199999992707035e-07 | PASS |
| van der Waals energy | -2.529279000000000e-02 | -2.529279000000000e-02 | 1.260000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | 9.082180000000000e-01 | 9.087670000000000e-01 | 6.040000000000000e-04 | -5.490000000000217e-04 | PASS |
| Stress (11) | 7.445430230000000e-04 | 7.445430930000000e-04 | 7.690000000000000e-11 | -7.000000004555446e-11 | PASS |
| Stress (22) | 7.445430230000000e-04 | 7.445430930000000e-04 | 7.690000000000000e-11 | -7.000000004555446e-11 | PASS |
| Stress (33) | 3.878762751000000e-03 | 3.878763455000000e-03 | 7.740000000000000e-10 | -7.040000002227209e-10 | PASS |
| Stress (12) | 4.517509052000000e-21 | -1.129377263000000e-21 | 1.370000000000000e-20 | 5.646886315000000e-21 | PASS |
| Stress (21) | 0.000000000000000e+00 | -7.905640841999999e-21 | 2.360000000000000e-20 | 7.905640841999999e-21 | PASS |
| Stress (23) | 0.000000000000000e+00 | 9.625285670000001e-19 | 2.550000000000000e-18 | -9.625285670000001e-19 | PASS |
| Stress (32) | 3.209883241000000e-35 | 9.942621500000001e-19 | 2.520000000000000e-18 | -9.942621500000001e-19 | PASS |
| Stress (31) | -3.209883241000000e-35 | -1.242793157000000e-18 | 2.990000000000000e-18 | 1.242793157000000e-18 | PASS |
| Stress (13) | 0.000000000000000e+00 | -1.173019424000000e-18 | 3.080000000000000e-18 | 1.173019424000000e-18 | PASS |
| Pressure (H/b^3) | -1.789282930000000e-03 | -1.789283210000000e-03 | 3.080000000000000e-10 | 2.799999999653774e-10 | PASS |
| Pressure (GPa) | -5.264254054000000e+01 | -5.264254882000000e+01 | 9.099999999999999e-06 | 8.280000002969246e-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 |