Input 18-Bi_pseudodojo_fr.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 |
-8.158827355000000e+01 |
-8.158827350000000e+01 |
4.080000000000000e-06 |
-4.999999703159119e-08 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.150396887000000e+01 |
-1.150396884000000e+01 |
5.750000000000000e-08 |
-2.999999892949745e-08 |
PASS |
| Hartree energy |
6.122736784000000e+01 |
6.122736784000000e+01 |
3.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-1.230937474000000e+01 |
-1.230937474000000e+01 |
6.150000000000000e-08 |
-1.776356839400250e-15 |
PASS |
| Exchange energy |
-1.938297242000000e+01 |
-1.938297242000000e+01 |
1.940000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.783339160000000e+00 |
-1.783339120000000e+00 |
8.920000000000000e-08 |
-3.999999975690116e-08 |
PASS |
| Kinetic energy |
3.886932689000000e+01 |
3.886932760000000e+01 |
1.940000000000000e-06 |
-7.099999947968172e-07 |
PASS |
| External energy |
-1.605186875400000e+02 |
-1.605186875400000e+02 |
8.030000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1] |
-1.055587000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
3.999999999892978e-06 |
PASS |
| Eigenvalue [2] |
-1.055587000000000e+00 |
-1.055591000000000e+00 |
5.280000000000000e-06 |
3.999999999892978e-06 |
PASS |
| Eigenvalue [5] |
-9.463190000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
4.000000000004000e-06 |
PASS |
| Eigenvalue [6] |
-9.463190000000000e-01 |
-9.463230000000000e-01 |
4.730000000000000e-05 |
4.000000000004000e-06 |
PASS |
| Eigenvalue [11] |
-5.365670000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
4.000000000004000e-06 |
PASS |
| Eigenvalue [12] |
-5.365670000000000e-01 |
-5.365710000000000e-01 |
2.680000000000000e-05 |
4.000000000004000e-06 |
PASS |
| Eigenvalue [13] |
-2.267970000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
3.000000000003000e-06 |
PASS |
| Eigenvalue [14] |
-2.267970000000000e-01 |
-2.268000000000000e-01 |
1.130000000000000e-03 |
3.000000000003000e-06 |
PASS |