Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.663147952000000e+01 |
-2.663148037000000e+01 |
2.640000000000000e-06 |
8.499999992750418e-07 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.430453908000000e+01 |
-1.430453990000000e+01 |
2.400000000000000e-06 |
8.199999985691875e-07 |
PASS |
| Hartree energy |
2.808168690000000e+00 |
2.808168730000000e+00 |
2.750000000000000e-07 |
-4.000000020099037e-08 |
PASS |
| Int[n*v_xc] |
-5.429693900000000e+00 |
-5.429693909999999e+00 |
2.710000000000000e-07 |
9.999999051046871e-09 |
PASS |
| Exchange energy |
-3.895539270000000e+00 |
-3.895539280000000e+00 |
1.950000000000000e-07 |
9.999999939225290e-09 |
PASS |
| Correlation energy |
-3.068098800000000e-01 |
-3.068098800000000e-01 |
1.530000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.199237740000000e+01 |
1.199237750000000e+01 |
8.960000000000000e-07 |
-9.999999939225290e-08 |
PASS |
| External energy |
-2.648355997000000e+01 |
-2.648356011000000e+01 |
1.060000000000000e-06 |
1.399999973727972e-07 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.011540000000000e-01 |
9.016680000000000e-01 |
8.420000000000000e-04 |
-5.140000000000144e-04 |
PASS |
| Stress (11) |
-5.117663736000000e-04 |
-5.117671054000000e-04 |
8.580000000000000e-09 |
7.318000000465855e-10 |
PASS |
| Stress (22) |
-5.015339487000000e-04 |
-5.015351540000000e-04 |
8.200000000000001e-09 |
1.205299999997717e-09 |
PASS |
| Stress (33) |
1.182749462000000e-03 |
1.182749305000000e-03 |
1.020000000000000e-08 |
1.570000000231803e-10 |
PASS |
| Stress (12) |
8.861539871000000e-06 |
8.861317325000000e-06 |
5.290000000000000e-10 |
2.225459999998501e-10 |
PASS |
| Stress (21) |
8.861539871000000e-06 |
8.861317325000000e-06 |
5.290000000000000e-10 |
2.225459999998501e-10 |
PASS |
| Stress (23) |
-4.980166250000000e-19 |
9.625285670000001e-19 |
2.550000000000000e-18 |
-1.460545192000000e-18 |
PASS |
| Stress (32) |
-4.972496095000000e-19 |
9.942621500000001e-19 |
2.520000000000000e-18 |
-1.491511759500000e-18 |
PASS |
| Stress (31) |
-6.532570130000000e-20 |
-1.242793157000000e-18 |
2.990000000000000e-18 |
1.177467455700000e-18 |
PASS |
| Stress (13) |
8.774419537000000e-20 |
-1.173019424000000e-18 |
3.080000000000000e-18 |
1.260763619370000e-18 |
PASS |
| Pressure (H/b^3) |
-5.648304650000000e-05 |
-5.648234860000000e-05 |
8.990000000000000e-09 |
-6.978999999977288e-10 |
PASS |
| Pressure (GPa) |
-1.661789210000000e+00 |
-1.661768680000000e+00 |
2.650000000000000e-04 |
-2.053000000001859e-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 |