Input 11-silicon_force.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total k-points |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Space group |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.141015510000000e+01 |
-3.141015530000000e+01 |
1.570000000000000e-06 |
1.999999987845058e-07 |
PASS |
| Ion-ion energy |
-3.395408826000000e+01 |
-3.395408826000000e+01 |
1.700000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
1.277361150000000e+00 |
1.277361105000000e+00 |
4.950000000000000e-08 |
4.499999994855841e-08 |
PASS |
| Hartree energy |
1.892364120000000e+00 |
1.892364175000000e+00 |
6.050000000000001e-08 |
-5.499999988778370e-08 |
PASS |
| Exchange energy |
-8.817965129999999e+00 |
-8.817965120000000e+00 |
4.410000000000000e-07 |
-9.999999051046871e-09 |
PASS |
| Correlation energy |
-1.554342270000000e+00 |
-1.554342270000000e+00 |
7.770000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.447675339000000e+01 |
1.447675342000000e+01 |
1.540000000000000e-07 |
-2.999999892949745e-08 |
PASS |
| External energy |
-3.452877130000000e+00 |
-3.452877160000000e+00 |
2.200000000000000e-07 |
3.000000026176508e-08 |
PASS |
| Force 1 (x) |
-7.660095870000000e-02 |
-7.660093500000001e-02 |
3.830000000000000e-08 |
-2.369999999030092e-08 |
PASS |
| Force 1 (y) |
-9.693349830000000e-02 |
-9.693349530000001e-02 |
4.850000000000000e-09 |
-2.999999998420932e-09 |
PASS |
| Force 1 (z) |
-5.279708530000000e-02 |
-5.279708000000000e-02 |
2.640000000000000e-08 |
-5.300000001373650e-09 |
PASS |
| Force 2 (x) |
7.220565070000000e-03 |
7.220569030000000e-03 |
4.360000000000000e-09 |
-3.960000000656494e-09 |
PASS |
| Force 2 (y) |
-7.265271630000000e-04 |
-7.265252080000000e-04 |
1.910000000000000e-08 |
-1.954999999994461e-09 |
PASS |
| Force 2 (z) |
-9.373130069999999e-03 |
-9.373126950000001e-03 |
1.180000000000000e-08 |
-3.119999997941436e-09 |
PASS |
| Force 3 (x) |
6.126089430000000e-03 |
6.126104960000000e-03 |
1.710000000000000e-08 |
-1.552999999952787e-08 |
PASS |
| Force 3 (y) |
3.925391470000000e-03 |
3.925376120000000e-03 |
1.710000000000000e-08 |
1.535000000024711e-08 |
PASS |
| Force 3 (z) |
5.727607690000000e-03 |
5.727592490000000e-03 |
3.240000000000000e-08 |
1.519999999997912e-08 |
PASS |
| Force 4 (x) |
-1.284759690000000e-02 |
-1.284759420000000e-02 |
2.970000000000000e-09 |
-2.699999997884950e-09 |
PASS |
| Force 4 (y) |
8.422522570000000e-04 |
8.422579650000001e-04 |
6.280000000000000e-09 |
-5.708000000068623e-09 |
PASS |
| Force 4 (z) |
2.221562110000000e-03 |
2.221566670000000e-03 |
5.020000000000000e-09 |
-4.560000000427417e-09 |
PASS |
| Force 5 (x) |
5.410187990000000e-02 |
5.410188380000000e-02 |
4.290000000000000e-09 |
-3.900000003498327e-09 |
PASS |
| Force 5 (y) |
1.387741810000000e-01 |
1.387741980000000e-01 |
1.820000000000000e-08 |
-1.699999999105195e-08 |
PASS |
| Force 5 (z) |
7.430922760000000e-02 |
7.430923539999999e-02 |
8.580000000000000e-09 |
-7.799999993118867e-09 |
PASS |
| Force 6 (x) |
-9.435868840000000e-03 |
-9.435892010000000e-03 |
2.550000000000000e-08 |
2.317000000022496e-08 |
PASS |
| Force 6 (y) |
3.005061940000000e-03 |
3.005059450000000e-03 |
2.740000000000000e-09 |
2.490000000025111e-09 |
PASS |
| Force 6 (z) |
-5.129618880000000e-03 |
-5.129605900000000e-03 |
1.430000000000000e-08 |
-1.297999999930882e-08 |
PASS |
| Force 7 (x) |
2.269470280000000e-02 |
2.269469340000000e-02 |
1.030000000000000e-08 |
9.400000000603370e-09 |
PASS |
| Force 7 (y) |
-3.127156060000000e-02 |
-3.127155900000000e-02 |
1.810000000000000e-09 |
-1.600000000545609e-09 |
PASS |
| Force 7 (z) |
2.675946600000000e-02 |
2.675946245000000e-02 |
3.900000000000000e-09 |
3.549999998825326e-09 |
PASS |
| Force 8 (x) |
8.741187140000000e-03 |
8.741179625000000e-03 |
8.270000000000001e-09 |
7.515000000762884e-09 |
PASS |
| Force 8 (y) |
-1.761530070000000e-02 |
-1.761531480000000e-02 |
2.200000000000000e-08 |
1.410000000090506e-08 |
PASS |
| Force 8 (z) |
-4.171802910000000e-02 |
-4.171804630000001e-02 |
1.890000000000000e-08 |
1.720000000760002e-08 |
PASS |
| k-point 1 (x) |
2.500000000000000e-01 |
2.500000000000000e-01 |
1.250000000000000e-01 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.250000000000000e-01 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.250000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.617790000000000e-01 |
-2.617790000000000e-01 |
1.310000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
7.436600000000000e-02 |
7.436600000000000e-02 |
3.720000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 16 |
2.407800000000000e-01 |
2.407800000000000e-01 |
1.200000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
2.533710000000000e-01 |
2.533710000000000e-01 |
1.270000000000000e-05 |
0.000000000000000e+00 |
PASS |