Input 05-carbon_dojo_pbesol.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.551975421600000e+02 |
-1.551972547500000e+02 |
3.160000000000000e-04 |
-2.874099999985447e-04 |
PASS |
| Eigenvalue [1up] |
-1.452872700000000e+01 |
-1.452874600000000e+01 |
2.140000000000000e-05 |
1.899999999999125e-05 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1dn] |
-1.166601100000000e+01 |
-1.166605200000000e+01 |
4.460000000000000e-05 |
4.100000000129000e-05 |
PASS |
| Occupation [1dn] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2up] |
-6.071904000000000e+00 |
-6.071877000000000e+00 |
3.040000000000000e-05 |
-2.700000000022129e-05 |
PASS |
| Occupation [2up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2dn] |
-3.466198000000000e+00 |
-3.466197000000000e+00 |
1.730000000000000e-05 |
-1.000000000139778e-06 |
PASS |
| Occupation [2dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3up] |
-6.071904000000000e+00 |
-6.071877000000000e+00 |
3.040000000000000e-05 |
-2.700000000022129e-05 |
PASS |
| Occupation [3up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3dn] |
-3.466198000000000e+00 |
-3.466197000000000e+00 |
1.730000000000000e-05 |
-1.000000000139778e-06 |
PASS |
| Occupation [3dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4up] |
-6.071904000000000e+00 |
-6.071877000000000e+00 |
3.040000000000000e-05 |
-2.700000000022129e-05 |
PASS |
| Occupation [4up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4dn] |
-3.466198000000000e+00 |
-3.466197000000000e+00 |
1.730000000000000e-05 |
-1.000000000139778e-06 |
PASS |
| Occupation [4dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |