Input 16-platinum_psp8.01-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 |
-1.192324438400000e+02 |
-1.192324280200000e+02 |
2.050000000000000e-06 |
-1.582000000155404e-05 |
FAIL |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.037560248000000e+01 |
-2.037559915000000e+01 |
1.440000000000000e-06 |
-3.330000001966482e-06 |
FAIL |
| Hartree energy |
1.023817976000000e+02 |
1.023817846600000e+02 |
1.310000000000000e-06 |
1.294000000484630e-05 |
FAIL |
| Int[n*v_xc] |
-1.481399806000000e+01 |
-1.481399620000000e+01 |
1.760000000000000e-07 |
-1.859999999354045e-06 |
FAIL |
| Exchange energy |
-1.016296309000000e+01 |
-1.016296174000000e+01 |
4.620000000000000e-06 |
-1.349999999789020e-06 |
PASS |
| Correlation energy |
-1.126078720000000e+00 |
-1.126078660000000e+00 |
5.430000000000000e-07 |
-6.000000007944095e-08 |
PASS |
| Kinetic energy |
3.608629005000000e+01 |
3.608628189000000e+01 |
5.880000000000000e-07 |
8.160000000145828e-06 |
FAIL |
| External energy |
-2.464114850600000e+02 |
-2.464114653200000e+02 |
1.640000000000000e-06 |
-1.973999999904663e-05 |
FAIL |
| Eigenvalue [1] |
-3.596715000000000e+00 |
-3.596714000000000e+00 |
2.160000000000000e-04 |
-1.000000000139778e-06 |
PASS |
| Occupation [1] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2] |
-1.970482000000000e+00 |
-1.970481000000000e+00 |
9.060000000000000e-06 |
-1.000000000139778e-06 |
PASS |
| Occupation [2] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3] |
-1.970482000000000e+00 |
-1.970481000000000e+00 |
9.060000000000000e-06 |
-1.000000000139778e-06 |
PASS |
| Occupation [3] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4] |
-1.970482000000000e+00 |
-1.970481000000000e+00 |
9.060000000000000e-06 |
-1.000000000139778e-06 |
PASS |
| Occupation [4] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [5] |
-1.381440000000000e-01 |
-1.381440000000000e-01 |
1.500000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [5] |
1.952869000000000e+00 |
1.952869000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [6] |
-1.381440000000000e-01 |
-1.381440000000000e-01 |
6.760000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [6] |
1.952869000000000e+00 |
1.952868000000000e+00 |
8.280000000000000e-06 |
9.999999999177334e-07 |
PASS |
| Eigenvalue [7] |
-1.355230000000000e-01 |
-1.355230000000000e-01 |
6.760000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [7] |
1.906119000000000e+00 |
1.906118000000000e+00 |
8.280000000000000e-06 |
9.999999999177334e-07 |
PASS |
| Eigenvalue [8] |
-1.355230000000000e-01 |
-1.355220000000000e-01 |
6.710000000000000e-06 |
-1.000000000001000e-06 |
PASS |
| Occupation [8] |
1.906119000000000e+00 |
1.906118000000000e+00 |
7.820000000000000e-06 |
9.999999999177334e-07 |
PASS |
| Eigenvalue [9] |
-1.355230000000000e-01 |
-1.355220000000000e-01 |
6.710000000000000e-06 |
-1.000000000001000e-06 |
PASS |
| Occupation [9] |
1.906118000000000e+00 |
1.906118000000000e+00 |
7.820000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [10] |
-1.190800000000000e-01 |
-1.190800000000000e-01 |
6.710000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [10] |
3.759060000000000e-01 |
3.759090000000000e-01 |
7.820000000000000e-06 |
-2.999999999975245e-06 |
PASS |
| Eigenvalue [11] |
1.358180000000000e-01 |
1.358190000000000e-01 |
3.900000000000000e-05 |
-1.000000000001000e-06 |
PASS |
| Occupation [11] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [12] |
1.358180000000000e-01 |
1.358190000000000e-01 |
3.900000000000000e-05 |
-1.000000000001000e-06 |
PASS |
| Occupation [12] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [13] |
1.358190000000000e-01 |
1.358190000000000e-01 |
3.900000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [13] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |