Input 22-vdw_d3_stress.01-Be_hpc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.681542453000000e+01 |
-2.681542412000000e+01 |
4.510000000000000e-07 |
-4.100000055018427e-07 |
PASS |
| Ion-ion energy |
-1.072082370000000e+01 |
-1.072082370000000e+01 |
5.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.448241269000000e+01 |
-1.448241232000000e+01 |
4.070000000000000e-07 |
-3.700000021922278e-07 |
PASS |
| Hartree energy |
2.826117280000000e+00 |
2.826117240000000e+00 |
1.410000000000000e-07 |
3.999999975690116e-08 |
PASS |
| Int[n*v_xc] |
-5.476587580000000e+00 |
-5.476587520000001e+00 |
2.740000000000000e-07 |
-5.999999963535174e-08 |
PASS |
| Exchange energy |
-3.930709190000000e+00 |
-3.930709140000000e+00 |
1.970000000000000e-07 |
-5.000000014021566e-08 |
PASS |
| Correlation energy |
-3.066564600000000e-01 |
-3.066564600000000e-01 |
1.530000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.219103881000000e+01 |
1.219103872000000e+01 |
9.350000000000000e-08 |
9.000000034120603e-08 |
PASS |
| External energy |
-2.684909627000000e+01 |
-2.684909615000000e+01 |
1.340000000000000e-07 |
-1.199999992707035e-07 |
PASS |
| van der Waals energy |
-2.529279000000000e-02 |
-2.529279000000000e-02 |
1.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.082180000000000e-01 |
9.087670000000000e-01 |
6.040000000000000e-04 |
-5.490000000000217e-04 |
PASS |
| Stress (11) |
7.445430230000000e-04 |
7.445430930000000e-04 |
7.690000000000000e-11 |
-7.000000004555446e-11 |
PASS |
| Stress (22) |
7.445430230000000e-04 |
7.445430930000000e-04 |
7.690000000000000e-11 |
-7.000000004555446e-11 |
PASS |
| Stress (33) |
3.878762751000000e-03 |
3.878763455000000e-03 |
7.740000000000000e-10 |
-7.040000002227209e-10 |
PASS |
| Stress (12) |
-2.258754526000000e-21 |
-1.129377263000000e-21 |
1.370000000000000e-20 |
-1.129377263000000e-21 |
PASS |
| Stress (21) |
-6.776263578000000e-21 |
-7.905640841999999e-21 |
2.360000000000000e-20 |
1.129377263999999e-21 |
PASS |
| Stress (23) |
-3.209883241000000e-35 |
9.625285670000001e-19 |
2.550000000000000e-18 |
-9.625285670000001e-19 |
PASS |
| Stress (32) |
0.000000000000000e+00 |
9.942621500000001e-19 |
2.520000000000000e-18 |
-9.942621500000001e-19 |
PASS |
| Stress (31) |
-2.407412430000000e-35 |
-1.242793157000000e-18 |
2.990000000000000e-18 |
1.242793157000000e-18 |
PASS |
| Stress (13) |
0.000000000000000e+00 |
-1.173019424000000e-18 |
3.080000000000000e-18 |
1.173019424000000e-18 |
PASS |
| Pressure (H/b^3) |
-1.789282930000000e-03 |
-1.789283210000000e-03 |
3.080000000000000e-10 |
2.799999999653774e-10 |
PASS |
| Pressure (GPa) |
-5.264254054000000e+01 |
-5.264254882000000e+01 |
9.099999999999999e-06 |
8.280000002969246e-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 |