Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.663148023000000e+01 |
-2.663148037000000e+01 |
2.640000000000000e-06 |
1.399999973727972e-07 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.430453963000000e+01 |
-1.430453990000000e+01 |
2.400000000000000e-06 |
2.699999974709044e-07 |
PASS |
| Hartree energy |
2.808168880000000e+00 |
2.808168730000000e+00 |
2.750000000000000e-07 |
1.499999999765578e-07 |
PASS |
| Int[n*v_xc] |
-5.429693990000000e+00 |
-5.429693909999999e+00 |
2.710000000000000e-07 |
-8.000000040198074e-08 |
PASS |
| Exchange energy |
-3.895539350000000e+00 |
-3.895539280000000e+00 |
1.950000000000000e-07 |
-7.000000001866624e-08 |
PASS |
| Correlation energy |
-3.068098800000000e-01 |
-3.068098800000000e-01 |
1.530000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.199237796000000e+01 |
1.199237750000000e+01 |
8.960000000000000e-07 |
4.600000007570770e-07 |
PASS |
| External energy |
-2.648356065000000e+01 |
-2.648356011000000e+01 |
1.060000000000000e-06 |
-5.400000020472362e-07 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.011190000000000e-01 |
9.016680000000000e-01 |
8.420000000000000e-04 |
-5.490000000000217e-04 |
PASS |
| Stress (11) |
-5.117698192000000e-04 |
-5.117671054000000e-04 |
8.580000000000000e-09 |
-2.713799999933160e-09 |
PASS |
| Stress (22) |
-5.015376034000000e-04 |
-5.015351540000000e-04 |
8.200000000000001e-09 |
-2.449399999992184e-09 |
PASS |
| Stress (33) |
1.182747203000000e-03 |
1.182749305000000e-03 |
1.020000000000000e-08 |
-2.101999999840759e-09 |
PASS |
| Stress (12) |
8.861358844000000e-06 |
8.861317325000000e-06 |
5.290000000000000e-10 |
4.151899999952041e-11 |
PASS |
| Stress (21) |
8.861358844000000e-06 |
8.861317325000000e-06 |
5.290000000000000e-10 |
4.151899999952041e-11 |
PASS |
| Stress (23) |
2.841339543000000e-18 |
9.625285670000001e-19 |
2.550000000000000e-18 |
1.878810976000000e-18 |
PASS |
| Stress (32) |
2.841172713000000e-18 |
9.942621500000001e-19 |
2.520000000000000e-18 |
1.846910563000000e-18 |
PASS |
| Stress (31) |
-7.035744613000000e-19 |
-1.242793157000000e-18 |
2.990000000000000e-18 |
5.392186957000001e-19 |
PASS |
| Stress (13) |
-5.805171546000000e-19 |
-1.173019424000000e-18 |
3.080000000000000e-18 |
5.925022694000000e-19 |
PASS |
| Pressure (H/b^3) |
-5.647992680000000e-05 |
-5.648234860000000e-05 |
8.990000000000000e-09 |
2.421800000002180e-09 |
PASS |
| Pressure (GPa) |
-1.661697420000000e+00 |
-1.661768680000000e+00 |
2.650000000000000e-04 |
7.125999999990640e-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 |