Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.681542306000000e+01 |
-2.681542265000000e+01 |
4.510000000000000e-07 |
-4.100000019491290e-07 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.448241135000000e+01 |
-1.448241101000000e+01 |
3.740000000000000e-07 |
-3.400000014863735e-07 |
PASS |
| Hartree energy |
2.826117140000000e+00 |
2.826117060000000e+00 |
1.410000000000000e-07 |
7.999999995789153e-08 |
PASS |
| Int[n*v_xc] |
-5.476587530000000e+00 |
-5.476587520000001e+00 |
2.740000000000000e-07 |
-9.999999051046871e-09 |
PASS |
| Exchange energy |
-3.930709160000000e+00 |
-3.930709140000000e+00 |
1.970000000000000e-07 |
-2.000000032253979e-08 |
PASS |
| Correlation energy |
-3.066564600000000e-01 |
-3.066564600000000e-01 |
1.530000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.219103844000000e+01 |
1.219103826000000e+01 |
1.980000000000000e-07 |
1.799999989060552e-07 |
PASS |
| External energy |
-2.684909581000000e+01 |
-2.684909557000000e+01 |
2.640000000000000e-07 |
-2.400000020941206e-07 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.090490000000000e-01 |
9.084750000000000e-01 |
6.310000000000001e-04 |
5.739999999999634e-04 |
PASS |
| Stress (11) |
7.445444128000000e-04 |
7.445456858000000e-04 |
1.400000000000000e-09 |
-1.273000000009093e-09 |
PASS |
| Stress (22) |
7.445444128000000e-04 |
7.445456858000000e-04 |
1.400000000000000e-09 |
-1.273000000009093e-09 |
PASS |
| Stress (33) |
3.878766658000000e-03 |
3.878768120000000e-03 |
1.610000000000000e-09 |
-1.462000000229668e-09 |
PASS |
| Stress (12) |
4.517509052000000e-21 |
-1.129377263000000e-21 |
3.000000000000000e-20 |
5.646886315000000e-21 |
PASS |
| Stress (21) |
4.517509052000000e-21 |
1.129377260000000e-21 |
1.620000000000000e-20 |
3.388131792000000e-21 |
PASS |
| Stress (23) |
8.024708102000000e-36 |
9.625285670000001e-19 |
2.550000000000000e-18 |
-9.625285670000001e-19 |
PASS |
| Stress (32) |
8.024708102000000e-36 |
9.942621500000001e-19 |
2.520000000000000e-18 |
-9.942621500000001e-19 |
PASS |
| Stress (31) |
0.000000000000000e+00 |
-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) |
-1.789285160000000e-03 |
-1.789286490000000e-03 |
1.470000000000000e-09 |
1.329999999889753e-09 |
PASS |
| Pressure (GPa) |
-5.264260612000000e+01 |
-5.264264542000000e+01 |
4.320000000000000e-05 |
3.929999999741085e-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 |