Input 04-carbon_dojo_psml.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 |
-1.561414880800000e+02 |
-1.561414881100000e+02 |
7.810000000000000e-08 |
3.000002379849320e-08 |
PASS |
| Eigenvalue [1up] |
-1.465134900000000e+01 |
-1.465134900000000e+01 |
7.330000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1dn] |
-1.170967200000000e+01 |
-1.170967200000000e+01 |
5.850000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [1dn] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2up] |
-6.136628000000000e+00 |
-6.136628000000000e+00 |
3.070000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [2up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2dn] |
-3.480847000000000e+00 |
-3.480847000000000e+00 |
1.740000000000000e-05 |
4.440892098500626e-16 |
PASS |
| Occupation [2dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3up] |
-6.136627000000000e+00 |
-6.136627000000000e+00 |
3.070000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [3up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3dn] |
-3.480847000000000e+00 |
-3.480847000000000e+00 |
1.740000000000000e-05 |
4.440892098500626e-16 |
PASS |
| Occupation [3dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4up] |
-6.136627000000000e+00 |
-6.136627000000000e+00 |
3.070000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [4up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4dn] |
-3.480845000000000e+00 |
-3.480845000000000e+00 |
1.740000000000000e-05 |
4.440892098500626e-16 |
PASS |
| Occupation [4dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |