Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.663147369000000e+01 |
-2.663147368000000e+01 |
1.910000000000000e-06 |
-1.000000082740371e-08 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.430453996000000e+01 |
-1.430454004000000e+01 |
1.680000000000000e-06 |
7.999999951380232e-08 |
PASS |
| Hartree energy |
2.808160920000000e+00 |
2.808160820000000e+00 |
2.580000000000000e-07 |
9.999999983634211e-08 |
PASS |
| Int[n*v_xc] |
-5.429691290000000e+00 |
-5.429691239999999e+00 |
2.710000000000000e-07 |
-5.000000058430487e-08 |
PASS |
| Exchange energy |
-3.895537050000000e+00 |
-3.895537000000000e+00 |
1.950000000000000e-07 |
-5.000000014021566e-08 |
PASS |
| Correlation energy |
-3.068105700000000e-01 |
-3.068105700000000e-01 |
1.530000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.199236279000000e+01 |
1.199236257000000e+01 |
6.710000000000000e-07 |
2.200000004393132e-07 |
PASS |
| External energy |
-2.648353337000000e+01 |
-2.648353308000000e+01 |
8.250000000000000e-07 |
-2.899999991257118e-07 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.008380000000000e-01 |
9.013460000000000e-01 |
6.080000000000000e-04 |
-5.079999999999529e-04 |
PASS |
| Stress (11) |
-5.118334290000000e-04 |
-5.118319586000000e-04 |
5.380000000000000e-09 |
-1.470400000000947e-09 |
PASS |
| Stress (22) |
-5.016055177000000e-04 |
-5.016037000000000e-04 |
5.670000000000000e-09 |
-1.817699999957616e-09 |
PASS |
| Stress (33) |
1.182663283000000e-03 |
1.182662115000000e-03 |
4.410000000000000e-09 |
1.168000000103392e-09 |
PASS |
| Stress (12) |
8.857631011000000e-06 |
8.858381031000001e-06 |
8.130000000000000e-10 |
-7.500200000012936e-10 |
PASS |
| Stress (21) |
8.857631011000000e-06 |
8.858381031000001e-06 |
8.130000000000000e-10 |
-7.500200000012936e-10 |
PASS |
| Stress (23) |
1.130152206000000e-18 |
-5.492114310000000e-19 |
2.700000000000000e-18 |
1.679363637000000e-18 |
PASS |
| Stress (32) |
1.130919222000000e-18 |
-5.173643740000001e-19 |
2.660000000000000e-18 |
1.648283596000000e-18 |
PASS |
| Stress (31) |
-3.249916336000000e-18 |
-3.239596280000000e-19 |
2.430000000000000e-18 |
-2.925956708000000e-18 |
FAIL |
| Stress (13) |
-3.096846439000000e-18 |
-3.739424690000000e-19 |
2.200000000000000e-18 |
-2.722903970000000e-18 |
FAIL |
| Pressure (H/b^3) |
-5.640811220000000e-05 |
-5.640885380000001e-05 |
5.110000000000000e-09 |
7.416000000033608e-10 |
PASS |
| Pressure (GPa) |
-1.659584560000000e+00 |
-1.659606380000000e+00 |
1.500000000000000e-04 |
2.181999999995021e-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 |