Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.663147194000000e+01 |
-2.663147368000000e+01 |
1.910000000000000e-06 |
1.739999998306985e-06 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.430453851000000e+01 |
-1.430454004000000e+01 |
1.680000000000000e-06 |
1.529999998695075e-06 |
PASS |
| Hartree energy |
2.808160580000000e+00 |
2.808160820000000e+00 |
2.580000000000000e-07 |
-2.400000003177638e-07 |
PASS |
| Int[n*v_xc] |
-5.429691120000000e+00 |
-5.429691239999999e+00 |
2.710000000000000e-07 |
1.199999992707035e-07 |
PASS |
| Exchange energy |
-3.895536910000000e+00 |
-3.895537000000000e+00 |
1.950000000000000e-07 |
8.999999989711682e-08 |
PASS |
| Correlation energy |
-3.068105800000000e-01 |
-3.068105700000000e-01 |
1.530000000000000e-07 |
-9.999999994736442e-09 |
PASS |
| Kinetic energy |
1.199236196000000e+01 |
1.199236257000000e+01 |
6.710000000000000e-07 |
-6.099999989572780e-07 |
PASS |
| External energy |
-2.648353233000000e+01 |
-2.648353308000000e+01 |
8.250000000000000e-07 |
7.500000016591457e-07 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.009620000000000e-01 |
9.013460000000000e-01 |
6.080000000000000e-04 |
-3.839999999999399e-04 |
PASS |
| Stress (11) |
-5.118270703000001e-04 |
-5.118319586000000e-04 |
5.380000000000000e-09 |
4.888299999917904e-09 |
PASS |
| Stress (22) |
-5.015985440000000e-04 |
-5.016037000000000e-04 |
5.670000000000000e-09 |
5.155999999997482e-09 |
PASS |
| Stress (33) |
1.182666122000000e-03 |
1.182662115000000e-03 |
4.410000000000000e-09 |
4.007000000035010e-09 |
PASS |
| Stress (12) |
8.858163641999999e-06 |
8.858381031000001e-06 |
8.130000000000000e-10 |
-2.173890000015777e-10 |
PASS |
| Stress (21) |
8.858163641999999e-06 |
8.858381031000001e-06 |
8.130000000000000e-10 |
-2.173890000015777e-10 |
PASS |
| Stress (23) |
-6.139084002000000e-19 |
-5.492114310000000e-19 |
2.700000000000000e-18 |
-6.469696919999990e-20 |
PASS |
| Stress (32) |
-6.136342834000000e-19 |
-5.173643740000001e-19 |
2.660000000000000e-18 |
-9.626990939999991e-20 |
PASS |
| Stress (31) |
5.601878570000000e-19 |
-3.239596280000000e-19 |
2.430000000000000e-18 |
8.841474849999999e-19 |
PASS |
| Stress (13) |
3.071522787000000e-19 |
-3.739424690000000e-19 |
2.200000000000000e-18 |
6.810947477000000e-19 |
PASS |
| Pressure (H/b^3) |
-5.641350260000000e-05 |
-5.640885380000001e-05 |
5.110000000000000e-09 |
-4.648799999993985e-09 |
PASS |
| Pressure (GPa) |
-1.659743160000000e+00 |
-1.659606380000000e+00 |
1.500000000000000e-04 |
-1.367800000000585e-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 |