Input 13-primitive.01-diamond.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 |
-1.147041275000000e+01 |
-1.147041275000000e+01 |
5.740000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-1.073490075000000e+01 |
-1.073490075000000e+01 |
5.370000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.258737600000000e-01 |
-8.258737600000000e-01 |
4.130000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
1.000014420000000e+00 |
1.000000000000000e+00 |
5.000000000000000e+00 |
1.442000000007049e-05 |
PASS |
| Exchange energy |
-3.101064810000000e+00 |
-3.101064810000000e+00 |
1.550000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.450170100000000e-01 |
-4.450170100000000e-01 |
2.230000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
8.621106610000000e+00 |
8.621106610000000e+00 |
4.310000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-6.810551200000000e+00 |
-6.810551210000000e+00 |
3.410000000000000e-07 |
9.999999939225290e-09 |
PASS |
| dipole 2-5 |
7.283804232300000e-01 |
7.127880204880001e-01 |
7.280000000000000e-01 |
1.559240274199991e-02 |
PASS |
| dipole 4-7 |
1.034208206222000e+00 |
1.031163079966000e+00 |
5.110000000000000e-01 |
3.045126255999842e-03 |
PASS |
| k-point 50 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 50 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 50 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-5.566680000000001e-01 |
-5.566920000000000e-01 |
2.780000000000000e-05 |
2.399999999991298e-05 |
PASS |
| Eigenvalue 2 |
2.162500000000000e-01 |
2.162500000000000e-01 |
1.080000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
2.162500000000000e-01 |
2.162500000000000e-01 |
1.080000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
2.162510000000000e-01 |
2.162510000000000e-01 |
1.080000000000000e-05 |
0.000000000000000e+00 |
PASS |
| k-point 75 (x) |
5.555600000000000e-02 |
5.555600000000001e-02 |
2.780000000000000e-05 |
-6.938893903907228e-18 |
PASS |
| k-point 75 (y) |
5.555600000000000e-02 |
5.555600000000001e-02 |
2.780000000000000e-05 |
-6.938893903907228e-18 |
PASS |
| k-point 75 (z) |
5.555600000000000e-02 |
5.555600000000001e-02 |
2.780000000000000e-05 |
-6.938893903907228e-18 |
PASS |
| Eigenvalue 1 |
-5.535330000000001e-01 |
-5.535580000000000e-01 |
2.770000000000000e-05 |
2.499999999994174e-05 |
PASS |
| Eigenvalue 2 |
1.954500000000000e-01 |
1.954500000000000e-01 |
9.770000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
2.107450000000000e-01 |
2.107450000000000e-01 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
2.107450000000000e-01 |
2.107450000000000e-01 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |