Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.663147843000000e+01 |
-2.663147702000000e+01 |
3.650000000000000e-06 |
-1.410000002977085e-06 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.430453814000000e+01 |
-1.430453674000000e+01 |
3.280000000000000e-06 |
-1.399999998596968e-06 |
PASS |
| Hartree energy |
2.808168530000000e+00 |
2.808168520000000e+00 |
4.120000000000000e-07 |
9.999999939225290e-09 |
PASS |
| Int[n*v_xc] |
-5.429693810000000e+00 |
-5.429693820000000e+00 |
2.710000000000000e-07 |
9.999999939225290e-09 |
PASS |
| Exchange energy |
-3.895539200000000e+00 |
-3.895539200000000e+00 |
1.950000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.068098800000000e-01 |
-3.068098850000000e-01 |
1.530000000000000e-08 |
5.000000025123796e-09 |
PASS |
| Kinetic energy |
1.199237686000000e+01 |
1.199237690000000e+01 |
1.210000000000000e-06 |
-3.999999975690116e-08 |
PASS |
| External energy |
-2.648355934000000e+01 |
-2.648355937000000e+01 |
1.470000000000000e-06 |
2.999999892949745e-08 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.850000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.008730000000000e-01 |
9.016530000000000e-01 |
8.580000000000000e-04 |
-7.800000000000029e-04 |
PASS |
| Stress (11) |
-5.117607319000000e-04 |
-5.117606915000000e-04 |
1.040000000000000e-08 |
-4.039999996867383e-11 |
PASS |
| Stress (22) |
-5.015293622000000e-04 |
-5.015286952000000e-04 |
1.040000000000000e-08 |
-6.670000000453050e-10 |
PASS |
| Stress (33) |
1.182756447000000e-03 |
1.182757392000000e-03 |
1.090000000000000e-08 |
-9.449999999102537e-10 |
PASS |
| Stress (12) |
8.860626152000000e-06 |
8.861212194000000e-06 |
6.450000000000000e-10 |
-5.860419999995992e-10 |
PASS |
| Stress (21) |
8.860626152000000e-06 |
8.861212194000000e-06 |
6.450000000000000e-10 |
-5.860419999995992e-10 |
PASS |
| Stress (23) |
-1.887159986000000e-18 |
-5.061123080000000e-19 |
2.660000000000000e-18 |
-1.381047678000000e-18 |
PASS |
| Stress (32) |
-1.886392971000000e-18 |
-4.742652510000002e-19 |
2.630000000000000e-18 |
-1.412127720000000e-18 |
PASS |
| Stress (31) |
-1.122858851000000e-19 |
-1.399562600000000e-18 |
3.100000000000000e+00 |
1.287276714900000e-18 |
PASS |
| Stress (13) |
4.078401154000000e-20 |
-1.261499033000000e-18 |
3.100000000000000e-18 |
1.302283044540000e-18 |
PASS |
| Pressure (H/b^3) |
-5.648878440000000e-05 |
-5.648933500000000e-05 |
1.060000000000000e-08 |
5.505999999940651e-10 |
PASS |
| Pressure (GPa) |
-1.661958020000000e+00 |
-1.661974220000000e+00 |
3.110000000000000e-04 |
1.620000000013277e-05 |
PASS |
| vdW Stress (11) |
-2.387059073000000e-04 |
-2.387059073000000e-04 |
5.000000000000000e-09 |
0.000000000000000e+00 |
PASS |
| vdW Stress (22) |
-2.387059073000000e-04 |
-2.387059073000000e-04 |
5.000000000000000e-09 |
0.000000000000000e+00 |
PASS |
| vdW Stress (33) |
-2.393470048000000e-04 |
-2.393470048000000e-04 |
5.000000000000000e-09 |
0.000000000000000e+00 |
PASS |