Input 19-unfolding.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
6.400000000000000e+01 |
6.400000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
2.270000000000000e+02 |
2.270000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
2.400000000000000e+01 |
2.400000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.180448319000000e+01 |
-3.180448319000000e+01 |
1.590000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-3.143120280000000e+01 |
-3.143120280000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.124462030000000e+00 |
-1.124462030000000e+00 |
5.620000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
2.173900900000000e+00 |
2.173900900000000e+00 |
1.090000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-8.124171920000000e+00 |
-8.124171920000000e+00 |
4.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.499133400000000e+00 |
-1.499133400000000e+00 |
7.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.241586423000000e+01 |
1.241586423000000e+01 |
6.209999999999999e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-5.339740200000000e+00 |
-5.339740200000000e+00 |
5.340000000000000e-14 |
0.000000000000000e+00 |
PASS |
| geometry size |
8.000000000000000e+00 |
8.000000000000000e+00 |
8.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| geometry 4 1 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| geometry 4 3 |
-2.698804000000000e+00 |
-2.698804000000000e+00 |
1.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| geometry 4 4 |
-2.698804000000000e+00 |
-2.698804000000000e+00 |
1.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| geometry 8 1 |
1.349402000000000e+00 |
1.349402000000000e+00 |
6.750000000000000e-06 |
0.000000000000000e+00 |
PASS |
| geometry 8 2 |
-1.349402000000000e+00 |
-1.349402000000000e+00 |
6.750000000000000e-06 |
0.000000000000000e+00 |
PASS |
| geometry 8 3 |
-1.349402000000000e+00 |
-1.349402000000000e+00 |
6.750000000000000e-06 |
0.000000000000000e+00 |
PASS |
| crystal size |
2.160000000000000e+02 |
2.160000000000000e+02 |
1.080000000000000e+01 |
0.000000000000000e+00 |
PASS |
| crystal 14 1 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| crystal 14 3 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| crystal 14 4 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| crystal 70 1 |
-5.100000000000000e+00 |
-5.100000000000000e+00 |
5.100000000000000e-02 |
0.000000000000000e+00 |
PASS |
| crystal 70 2 |
1.020000000000000e+01 |
1.020000000000000e+01 |
5.100000000000000e-03 |
0.000000000000000e+00 |
PASS |
| crystal 70 3 |
-1.530000000000000e+01 |
-1.530000000000000e+01 |
7.650000000000000e-01 |
0.000000000000000e+00 |
PASS |
| DOS E Fermi |
1.394280000000000e-01 |
1.394280000000000e-01 |
6.970000000000000e-06 |
0.000000000000000e+00 |
PASS |
| DOS energy 2 |
-4.062620000000000e-01 |
-4.052725000000000e-01 |
1.190000000000000e-03 |
-9.894999999999765e-04 |
PASS |
| DOS value 2 |
4.636070000000000e-01 |
4.676695000000000e-01 |
4.810000000000000e-03 |
-4.062499999999969e-03 |
PASS |
| DOS energy 442 |
2.598310000000000e-01 |
2.553705000000000e-01 |
5.110000000000000e-03 |
4.460499999999978e-03 |
PASS |
| DOS value 442 |
1.545330000000000e+00 |
1.701100000000000e+00 |
1.740000000000000e-01 |
-1.557700000000000e-01 |
PASS |
| k-point 4 (x) |
3.750000000000000e-01 |
3.750000000000000e-01 |
1.740000000000000e-01 |
0.000000000000000e+00 |
PASS |
| k-point 4 (y) |
3.750000000000000e-01 |
3.750000000000000e-01 |
1.740000000000000e-01 |
0.000000000000000e+00 |
PASS |
| k-point 4 (z) |
3.750000000000000e-01 |
3.750000000000000e-01 |
1.740000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.248490000000000e-01 |
-2.249120000000000e-01 |
1.740000000000000e-01 |
6.300000000000749e-05 |
PASS |
| Eigenvalue 8 |
-6.730200000000000e-02 |
-6.734500000000000e-02 |
1.740000000000000e-01 |
4.300000000000137e-05 |
PASS |
| Eigenvalue 16 |
1.098510000000000e-01 |
1.098200000000000e-01 |
1.740000000000000e-01 |
3.100000000000325e-05 |
PASS |
| Eigenvalue 17 |
2.232470000000000e-01 |
2.190580000000000e-01 |
4.770000000000000e-03 |
4.188999999999998e-03 |
PASS |
| k-point 2 (x) |
3.750000000000000e-01 |
3.750000000000000e-01 |
1.880000000000000e-02 |
0.000000000000000e+00 |
PASS |
| k-point 2 (y) |
1.250000000000000e-01 |
1.250000000000000e-01 |
1.880000000000000e-02 |
0.000000000000000e+00 |
PASS |
| k-point 2 (z) |
1.250000000000000e-01 |
1.250000000000000e-01 |
1.880000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.604130000000000e-01 |
-2.604130000000000e-01 |
1.300000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-1.404000000000000e-03 |
-1.404000000000000e-03 |
7.020000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 16 |
1.045230000000000e-01 |
1.045230000000000e-01 |
5.230000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
1.923260000000000e-01 |
1.923260000000000e-01 |
9.619999999999999e-06 |
0.000000000000000e+00 |
PASS |
| k-point 3 (x) |
3.750000000000000e-01 |
3.750000000000000e-01 |
1.880000000000000e-02 |
0.000000000000000e+00 |
PASS |
| k-point 3 (y) |
3.750000000000000e-01 |
3.750000000000000e-01 |
1.880000000000000e-02 |
0.000000000000000e+00 |
PASS |
| k-point 3 (z) |
1.250000000000000e-01 |
1.250000000000000e-01 |
1.880000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.414790000000000e-01 |
-2.414790000000000e-01 |
1.210000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-1.782600000000000e-02 |
-1.782600000000000e-02 |
8.909999999999999e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 16 |
1.207310000000000e-01 |
1.207310000000000e-01 |
6.040000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
2.070400000000000e-01 |
2.070400000000000e-01 |
1.040000000000000e-04 |
0.000000000000000e+00 |
PASS |