Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.663147447000000e+01 |
-2.663147368000000e+01 |
1.910000000000000e-06 |
-7.900000014160469e-07 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.430454064000000e+01 |
-1.430454004000000e+01 |
1.680000000000000e-06 |
-6.000000016825879e-07 |
PASS |
| Hartree energy |
2.808161040000000e+00 |
2.808160820000000e+00 |
2.580000000000000e-07 |
2.199999995511348e-07 |
PASS |
| Int[n*v_xc] |
-5.429691350000000e+00 |
-5.429691239999999e+00 |
2.710000000000000e-07 |
-1.100000002196566e-07 |
PASS |
| Exchange energy |
-3.895537090000000e+00 |
-3.895537000000000e+00 |
1.950000000000000e-07 |
-8.999999989711682e-08 |
PASS |
| Correlation energy |
-3.068105700000000e-01 |
-3.068105700000000e-01 |
1.530000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.199236318000000e+01 |
1.199236257000000e+01 |
6.710000000000000e-07 |
6.100000007336348e-07 |
PASS |
| External energy |
-2.648353383000000e+01 |
-2.648353308000000e+01 |
8.250000000000000e-07 |
-7.499999981064320e-07 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.009870000000000e-01 |
9.013460000000000e-01 |
6.080000000000000e-04 |
-3.589999999999982e-04 |
PASS |
| Stress (11) |
-5.118368470000000e-04 |
-5.118319586000000e-04 |
5.380000000000000e-09 |
-4.888400000004241e-09 |
PASS |
| Stress (22) |
-5.016088547999999e-04 |
-5.016037000000000e-04 |
5.670000000000000e-09 |
-5.154799999937225e-09 |
PASS |
| Stress (33) |
1.182658317000000e-03 |
1.182662115000000e-03 |
4.410000000000000e-09 |
-3.797999999785931e-09 |
PASS |
| Stress (12) |
8.857701099999999e-06 |
8.858381031000001e-06 |
8.130000000000000e-10 |
-6.799310000016854e-10 |
PASS |
| Stress (21) |
8.857701099999999e-06 |
8.858381031000001e-06 |
8.130000000000000e-10 |
-6.799310000016854e-10 |
PASS |
| Stress (23) |
4.830726902000000e-19 |
-5.492114310000000e-19 |
2.700000000000000e-18 |
1.032284121200000e-18 |
PASS |
| Stress (32) |
4.838397058000000e-19 |
-5.173643740000001e-19 |
2.660000000000000e-18 |
1.001204079800000e-18 |
PASS |
| Stress (31) |
-5.937616616000000e-19 |
-3.239596280000000e-19 |
2.430000000000000e-18 |
-2.698020336000000e-19 |
PASS |
| Stress (13) |
-4.406917649000000e-19 |
-3.739424690000000e-19 |
2.200000000000000e-18 |
-6.674929590000002e-20 |
PASS |
| Pressure (H/b^3) |
-5.640420500000000e-05 |
-5.640885380000001e-05 |
5.110000000000000e-09 |
4.648800000007537e-09 |
PASS |
| Pressure (GPa) |
-1.659469610000000e+00 |
-1.659606380000000e+00 |
1.500000000000000e-04 |
1.367700000001193e-04 |
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 |