Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.681542224000000e+01 |
-2.681542265000000e+01 |
4.510000000000000e-07 |
4.099999983964153e-07 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.448241067000000e+01 |
-1.448241101000000e+01 |
3.740000000000000e-07 |
3.399999979336599e-07 |
PASS |
| Hartree energy |
2.826116990000000e+00 |
2.826117060000000e+00 |
1.410000000000000e-07 |
-7.000000001866624e-08 |
PASS |
| Int[n*v_xc] |
-5.476587470000000e+00 |
-5.476587520000001e+00 |
2.740000000000000e-07 |
5.000000058430487e-08 |
PASS |
| Exchange energy |
-3.930709110000000e+00 |
-3.930709140000000e+00 |
1.970000000000000e-07 |
2.999999981767587e-08 |
PASS |
| Correlation energy |
-3.066564600000000e-01 |
-3.066564600000000e-01 |
1.530000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.219103808000000e+01 |
1.219103826000000e+01 |
1.980000000000000e-07 |
-1.800000006824121e-07 |
PASS |
| External energy |
-2.684909533000000e+01 |
-2.684909557000000e+01 |
2.640000000000000e-07 |
2.399999985414070e-07 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.079010000000000e-01 |
9.084750000000000e-01 |
6.310000000000001e-04 |
-5.740000000000745e-04 |
PASS |
| Stress (11) |
7.445469589000000e-04 |
7.445456858000000e-04 |
1.400000000000000e-09 |
1.273099999987010e-09 |
PASS |
| Stress (22) |
7.445469589000000e-04 |
7.445456858000000e-04 |
1.400000000000000e-09 |
1.273099999987010e-09 |
PASS |
| Stress (33) |
3.878769580000000e-03 |
3.878768120000000e-03 |
1.610000000000000e-09 |
1.459999999803979e-09 |
PASS |
| Stress (12) |
-4.517509052000000e-21 |
-1.129377263000000e-21 |
3.000000000000000e-20 |
-3.388131789000000e-21 |
PASS |
| Stress (21) |
-4.517509052000000e-21 |
1.129377260000000e-21 |
1.620000000000000e-20 |
-5.646886312000000e-21 |
PASS |
| Stress (23) |
8.024708102000000e-36 |
9.625285670000001e-19 |
2.550000000000000e-18 |
-9.625285670000001e-19 |
PASS |
| Stress (32) |
8.024708102000000e-36 |
9.942621500000001e-19 |
2.520000000000000e-18 |
-9.942621500000001e-19 |
PASS |
| Stress (31) |
-1.604941620000000e-35 |
-1.242793157000000e-18 |
2.990000000000000e-18 |
1.242793157000000e-18 |
PASS |
| Stress (13) |
-1.604941620000000e-35 |
-1.173019424000000e-18 |
3.080000000000000e-18 |
1.173019424000000e-18 |
PASS |
| Pressure (H/b^3) |
-1.789287830000000e-03 |
-1.789286490000000e-03 |
1.470000000000000e-09 |
-1.340000000066635e-09 |
PASS |
| Pressure (GPa) |
-5.264268471000000e+01 |
-5.264264542000000e+01 |
4.320000000000000e-05 |
-3.928999999658345e-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 |