Input 06-carbon_dojo_pbe.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 |
-1.559695069600000e+02 |
-1.559695069600000e+02 |
7.800000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1up] |
-1.433597400000000e+01 |
-1.433597400000000e+01 |
7.170000000000000e-06 |
1.776356839400250e-15 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1dn] |
-1.136003400000000e+01 |
-1.136003400000000e+01 |
5.680000000000000e-06 |
-1.776356839400250e-15 |
PASS |
| Occupation [1dn] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2up] |
-5.772560000000000e+00 |
-5.772560000000000e+00 |
2.890000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Occupation [2up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2dn] |
-3.027610000000000e+00 |
-3.027610000000000e+00 |
1.510000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Occupation [2dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3up] |
-5.772560000000000e+00 |
-5.772560000000000e+00 |
2.890000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Occupation [3up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3dn] |
-3.027610000000000e+00 |
-3.027610000000000e+00 |
1.510000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Occupation [3dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4up] |
-5.772560000000000e+00 |
-5.772560000000000e+00 |
2.890000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Occupation [4up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4dn] |
-3.027610000000000e+00 |
-3.027610000000000e+00 |
1.510000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Occupation [4dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |