Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.663148054000000e+01 |
-2.663148037000000e+01 |
2.640000000000000e-06 |
-1.699999998550084e-07 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.430454006000000e+01 |
-1.430453990000000e+01 |
2.400000000000000e-06 |
-1.600000025803183e-07 |
PASS |
| Hartree energy |
2.808168730000000e+00 |
2.808168730000000e+00 |
2.750000000000000e-07 |
-4.440892098500626e-16 |
PASS |
| Int[n*v_xc] |
-5.429693900000000e+00 |
-5.429693909999999e+00 |
2.710000000000000e-07 |
9.999999051046871e-09 |
PASS |
| Exchange energy |
-3.895539280000000e+00 |
-3.895539280000000e+00 |
1.950000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.068098800000000e-01 |
-3.068098800000000e-01 |
1.530000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.199237750000000e+01 |
1.199237750000000e+01 |
8.960000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-2.648356012000000e+01 |
-2.648356011000000e+01 |
1.060000000000000e-06 |
-1.000000082740371e-08 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.009940000000000e-01 |
9.016680000000000e-01 |
8.420000000000000e-04 |
-6.740000000000634e-04 |
PASS |
| Stress (11) |
-5.117671859000000e-04 |
-5.117671054000000e-04 |
8.580000000000000e-09 |
-8.050000000359853e-11 |
PASS |
| Stress (22) |
-5.015346303000000e-04 |
-5.015351540000000e-04 |
8.200000000000001e-09 |
5.237000000324343e-10 |
PASS |
| Stress (33) |
1.182749406000000e-03 |
1.182749305000000e-03 |
1.020000000000000e-08 |
1.010000000301048e-10 |
PASS |
| Stress (12) |
8.861653076999999e-06 |
8.861317325000000e-06 |
5.290000000000000e-10 |
3.357519999990579e-10 |
PASS |
| Stress (21) |
8.861653076999999e-06 |
8.861317325000000e-06 |
5.290000000000000e-10 |
3.357519999990579e-10 |
PASS |
| Stress (23) |
9.418897568000000e-19 |
9.625285670000001e-19 |
2.550000000000000e-18 |
-2.063881020000009e-20 |
PASS |
| Stress (32) |
1.070076955000000e-18 |
9.942621500000001e-19 |
2.520000000000000e-18 |
7.581480499999990e-20 |
PASS |
| Stress (31) |
-2.711712867000000e-20 |
-1.242793157000000e-18 |
2.990000000000000e-18 |
1.215676028330000e-18 |
PASS |
| Stress (13) |
-2.801527070000000e-19 |
-1.173019424000000e-18 |
3.080000000000000e-18 |
8.928667170000000e-19 |
PASS |
| Pressure (H/b^3) |
-5.648253000000000e-05 |
-5.648234860000000e-05 |
8.990000000000000e-09 |
-1.814000000015768e-10 |
PASS |
| Pressure (GPa) |
-1.661774010000000e+00 |
-1.661768680000000e+00 |
2.650000000000000e-04 |
-5.330000000025592e-06 |
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 |