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 |
-1.551964218300000e+02 |
-1.551960517750000e+02 |
4.000000000000000e-04 |
-3.700549999905434e-04 |
PASS |
| Eigenvalue [1up] |
-1.452914000000000e+01 |
-1.452914500000000e+01 |
2.310000000000000e-05 |
4.999999999810711e-06 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1dn] |
-1.166644700000000e+01 |
-1.166647000000000e+01 |
5.830000000000000e-05 |
2.300000000055036e-05 |
PASS |
| Occupation [1dn] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2up] |
-6.071699000000000e+00 |
-6.071660000000000e+00 |
4.120000000000000e-05 |
-3.900000000012227e-05 |
PASS |
| Occupation [2up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2dn] |
-3.466082000000000e+00 |
-3.466069000000000e+00 |
1.730000000000000e-05 |
-1.300000000004076e-05 |
PASS |
| Occupation [2dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3up] |
-6.071699000000000e+00 |
-6.071660000000000e+00 |
4.120000000000000e-05 |
-3.900000000012227e-05 |
PASS |
| Occupation [3up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3dn] |
-3.466082000000000e+00 |
-3.466069000000000e+00 |
1.730000000000000e-05 |
-1.300000000004076e-05 |
PASS |
| Occupation [3dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4up] |
-6.071699000000000e+00 |
-6.071660000000000e+00 |
4.120000000000000e-05 |
-3.900000000012227e-05 |
PASS |
| Occupation [4up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4dn] |
-3.466082000000000e+00 |
-3.466069000000000e+00 |
1.730000000000000e-05 |
-1.300000000004076e-05 |
PASS |
| Occupation [4dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |