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 |
-1.551957696100000e+02 |
-1.551960517750000e+02 |
4.000000000000000e-04 |
2.821649999873443e-04 |
PASS |
| Eigenvalue [1up] |
-1.452916600000000e+01 |
-1.452914500000000e+01 |
2.310000000000000e-05 |
-2.100000000027080e-05 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1dn] |
-1.166651300000000e+01 |
-1.166647000000000e+01 |
5.830000000000000e-05 |
-4.299999999979320e-05 |
PASS |
| Occupation [1dn] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2up] |
-6.071633000000000e+00 |
-6.071660000000000e+00 |
4.120000000000000e-05 |
2.699999999933311e-05 |
PASS |
| Occupation [2up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2dn] |
-3.466067000000000e+00 |
-3.466069000000000e+00 |
1.730000000000000e-05 |
2.000000000279556e-06 |
PASS |
| Occupation [2dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3up] |
-6.071633000000000e+00 |
-6.071660000000000e+00 |
4.120000000000000e-05 |
2.699999999933311e-05 |
PASS |
| Occupation [3up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3dn] |
-3.466067000000000e+00 |
-3.466069000000000e+00 |
1.730000000000000e-05 |
2.000000000279556e-06 |
PASS |
| Occupation [3dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4up] |
-6.071633000000000e+00 |
-6.071660000000000e+00 |
4.120000000000000e-05 |
2.699999999933311e-05 |
PASS |
| Occupation [4up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4dn] |
-3.466067000000000e+00 |
-3.466069000000000e+00 |
1.730000000000000e-05 |
2.000000000279556e-06 |
PASS |
| Occupation [4dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |