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 |
-3.141015534000000e+01 |
-3.141015530000000e+01 |
1.570000000000000e-06 |
-3.999999975690116e-08 |
PASS |
| Ion-ion energy |
-3.395408826000000e+01 |
-3.395408826000000e+01 |
1.700000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
1.277360980000000e+00 |
1.277361040000000e+00 |
6.390000000000000e-08 |
-5.999999985739635e-08 |
PASS |
| Hartree energy |
1.892364190000000e+00 |
1.892364220000000e+00 |
9.460000000000000e-08 |
-3.000000003972048e-08 |
PASS |
| Exchange energy |
-8.817965149999999e+00 |
-8.817965120000000e+00 |
4.410000000000000e-07 |
-2.999999892949745e-08 |
PASS |
| Correlation energy |
-1.554342270000000e+00 |
-1.554342270000000e+00 |
7.770000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.447675345000000e+01 |
1.447675342000000e+01 |
1.540000000000000e-07 |
3.000000070585429e-08 |
PASS |
| External energy |
-3.452877240000000e+00 |
-3.452877160000000e+00 |
2.200000000000000e-07 |
-7.999999951380232e-08 |
PASS |
| Force 1 (x) |
-7.660094700000000e-02 |
-7.660093500000001e-02 |
3.830000000000000e-08 |
-1.199999999368373e-08 |
PASS |
| Force 1 (y) |
-9.693349350000000e-02 |
-9.693349530000001e-02 |
4.850000000000000e-09 |
1.800000010154790e-09 |
PASS |
| Force 1 (z) |
-5.279708900000000e-02 |
-5.279708000000000e-02 |
2.640000000000000e-08 |
-9.000000002201691e-09 |
PASS |
| Force 2 (x) |
7.220567100000000e-03 |
7.220563100000001e-03 |
4.450000000000000e-09 |
3.999999999629300e-09 |
PASS |
| Force 2 (y) |
-7.265425390000000e-04 |
-7.265252080000000e-04 |
1.910000000000000e-08 |
-1.733099999992084e-08 |
PASS |
| Force 2 (z) |
-9.373137690000000e-03 |
-9.373126950000001e-03 |
1.180000000000000e-08 |
-1.073999999871844e-08 |
PASS |
| Force 3 (x) |
6.126092300000000e-03 |
6.126096599999999e-03 |
4.700000000000000e-09 |
-4.299999999297921e-09 |
PASS |
| Force 3 (y) |
3.925391680000000e-03 |
3.925376120000000e-03 |
1.710000000000000e-08 |
1.556000000027535e-08 |
PASS |
| Force 3 (z) |
5.727621990000000e-03 |
5.727592490000000e-03 |
3.240000000000000e-08 |
2.950000000008501e-08 |
PASS |
| Force 4 (x) |
-1.284758870000000e-02 |
-1.284758700000000e-02 |
1.820000000000000e-09 |
-1.700000000146029e-09 |
PASS |
| Force 4 (y) |
8.422592970000000e-04 |
8.422663960000000e-04 |
7.810000000000000e-09 |
-7.098999999931473e-09 |
PASS |
| Force 4 (z) |
2.221551130000000e-03 |
2.221557390000000e-03 |
6.890000000000000e-09 |
-6.260000000139765e-09 |
PASS |
| Force 5 (x) |
5.410186410000000e-02 |
5.410186540000000e-02 |
2.710000000000000e-09 |
-1.300000003479074e-09 |
PASS |
| Force 5 (y) |
1.387741870000000e-01 |
1.387741860000000e-01 |
1.320000000000000e-08 |
9.999999994736442e-10 |
PASS |
| Force 5 (z) |
7.430923320000000e-02 |
7.430923670000000e-02 |
3.850000000000000e-09 |
-3.499999998157755e-09 |
PASS |
| Force 6 (x) |
-9.435861250000000e-03 |
-9.435872150000000e-03 |
1.200000000000000e-08 |
1.089999999981384e-08 |
PASS |
| Force 6 (y) |
3.005048180000000e-03 |
3.005051520000000e-03 |
3.670000000000000e-09 |
-3.340000000098126e-09 |
PASS |
| Force 6 (z) |
-5.129597590000000e-03 |
-5.129594450000000e-03 |
3.450000000000000e-09 |
-3.139999999596244e-09 |
PASS |
| Force 7 (x) |
2.269469380000000e-02 |
2.269470080000000e-02 |
7.699999999999999e-09 |
-7.000000003254403e-09 |
PASS |
| Force 7 (y) |
-3.127155520000000e-02 |
-3.127154740000000e-02 |
8.580000000000000e-09 |
-7.800000000057761e-09 |
PASS |
| Force 7 (z) |
2.675945610000000e-02 |
2.675945590000000e-02 |
1.340000000000000e-09 |
1.999999957313925e-10 |
PASS |
| Force 8 (x) |
8.741179619999999e-03 |
8.741168135000000e-03 |
1.260000000000000e-08 |
1.148499999964470e-08 |
PASS |
| Force 8 (y) |
-1.761529480000000e-02 |
-1.761531480000000e-02 |
2.200000000000000e-08 |
1.999999999988122e-08 |
PASS |
| Force 8 (z) |
-4.171803820000000e-02 |
-4.171804285000000e-02 |
7.760000000000000e-09 |
4.649999996164667e-09 |
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 |