Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.663147978000000e+01 |
-2.663148037000000e+01 |
2.640000000000000e-06 |
5.899999990788274e-07 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.430453932000000e+01 |
-1.430453990000000e+01 |
2.400000000000000e-06 |
5.799999982514237e-07 |
PASS |
| Hartree energy |
2.808168710000000e+00 |
2.808168730000000e+00 |
2.750000000000000e-07 |
-2.000000032253979e-08 |
PASS |
| Int[n*v_xc] |
-5.429693890000000e+00 |
-5.429693909999999e+00 |
2.710000000000000e-07 |
1.999999899027216e-08 |
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 |
1.199237739000000e+01 |
1.199237750000000e+01 |
8.960000000000000e-07 |
-1.100000002196566e-07 |
PASS |
| External energy |
-2.648356000000000e+01 |
-2.648356011000000e+01 |
1.060000000000000e-06 |
1.099999984432998e-07 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.005240000000000e-01 |
9.010020000000000e-01 |
5.250000000000000e-04 |
-4.779999999999784e-04 |
PASS |
| Stress (11) |
-5.066495302000000e-04 |
-5.066511295000000e-04 |
8.389999999999999e-09 |
1.599300000049673e-09 |
PASS |
| Stress (22) |
-5.066495302000000e-04 |
-5.066511295000000e-04 |
8.389999999999999e-09 |
1.599300000049673e-09 |
PASS |
| Stress (33) |
1.182750543000000e-03 |
1.182749305000000e-03 |
1.020000000000000e-08 |
1.238000000040526e-09 |
PASS |
| Stress (12) |
2.205814967000000e-24 |
0.000000000000000e+00 |
2.430000000000000e-24 |
2.205814967000000e-24 |
PASS |
| Stress (21) |
2.205814967000000e-24 |
0.000000000000000e+00 |
1.580000000000000e-23 |
2.205814967000000e-24 |
PASS |
| Stress (23) |
3.209883241000000e-35 |
9.625285670000001e-19 |
2.550000000000000e-18 |
-9.625285670000001e-19 |
PASS |
| Stress (32) |
-3.209883241000000e-35 |
9.942621500000001e-19 |
2.520000000000000e-18 |
-9.942621500000001e-19 |
PASS |
| Stress (31) |
-4.012354051000000e-36 |
-1.242793157000000e-18 |
2.990000000000000e-18 |
1.242793157000000e-18 |
PASS |
| Stress (13) |
-2.608030133000000e-35 |
-1.173019424000000e-18 |
3.080000000000000e-18 |
1.173019424000000e-18 |
PASS |
| Pressure (H/b^3) |
-5.648382770000000e-05 |
-5.648234860000000e-05 |
8.990000000000000e-09 |
-1.479099999997355e-09 |
PASS |
| Pressure (GPa) |
-1.661812190000000e+00 |
-1.661768680000000e+00 |
2.650000000000000e-04 |
-4.351000000002436e-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 |