Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.663148277000000e+01 |
-2.663148037000000e+01 |
2.640000000000000e-06 |
-2.400000003177638e-06 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.430454208000000e+01 |
-1.430453990000000e+01 |
2.400000000000000e-06 |
-2.180000000961968e-06 |
PASS |
| Hartree energy |
2.808168980000000e+00 |
2.808168730000000e+00 |
2.750000000000000e-07 |
2.499999998128999e-07 |
PASS |
| Int[n*v_xc] |
-5.429694040000000e+00 |
-5.429693909999999e+00 |
2.710000000000000e-07 |
-1.300000009862856e-07 |
PASS |
| Exchange energy |
-3.895539390000000e+00 |
-3.895539280000000e+00 |
1.950000000000000e-07 |
-1.100000002196566e-07 |
PASS |
| Correlation energy |
-3.068098800000000e-01 |
-3.068098800000000e-01 |
1.530000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.199237832000000e+01 |
1.199237750000000e+01 |
8.960000000000000e-07 |
8.200000003455443e-07 |
PASS |
| External energy |
-2.648356107000000e+01 |
-2.648356011000000e+01 |
1.060000000000000e-06 |
-9.600000012710552e-07 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.009330000000000e-01 |
9.016680000000000e-01 |
8.420000000000000e-04 |
-7.350000000000412e-04 |
PASS |
| Stress (11) |
-5.117749034000000e-04 |
-5.117671054000000e-04 |
8.580000000000000e-09 |
-7.797999999957332e-09 |
PASS |
| Stress (22) |
-5.015426121000000e-04 |
-5.015351540000000e-04 |
8.200000000000001e-09 |
-7.458099999992779e-09 |
PASS |
| Stress (33) |
1.182740031000000e-03 |
1.182749305000000e-03 |
1.020000000000000e-08 |
-9.274000000022639e-09 |
PASS |
| Stress (12) |
8.861424226000000e-06 |
8.861317325000000e-06 |
5.290000000000000e-10 |
1.069009999997357e-10 |
PASS |
| Stress (21) |
8.861424226000000e-06 |
8.861317325000000e-06 |
5.290000000000000e-10 |
1.069009999997357e-10 |
PASS |
| Stress (23) |
-2.208231939000000e-19 |
9.625285670000001e-19 |
2.550000000000000e-18 |
-1.183351760900000e-18 |
PASS |
| Stress (32) |
-9.263599528999999e-20 |
9.942621500000001e-19 |
2.520000000000000e-18 |
-1.086898145290000e-18 |
PASS |
| Stress (31) |
-1.997180249000000e-19 |
-1.242793157000000e-18 |
2.990000000000000e-18 |
1.043075132100000e-18 |
PASS |
| Stress (13) |
-4.527536032000000e-19 |
-1.173019424000000e-18 |
3.080000000000000e-18 |
7.202658208000000e-19 |
PASS |
| Pressure (H/b^3) |
-5.647417170000000e-05 |
-5.648234860000000e-05 |
8.990000000000000e-09 |
8.176900000003218e-09 |
PASS |
| Pressure (GPa) |
-1.661528100000000e+00 |
-1.661768680000000e+00 |
2.650000000000000e-04 |
2.405800000000458e-04 |
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 |