Input 11-silicon_force.02-nlcc.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.270000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
-7.970117720000000e-02 |
-7.970117400000000e-02 |
3.990000000000000e-09 |
-3.200000001091219e-09 |
PASS |
| Force 1 (y) |
-9.836805300000000e-02 |
-9.836805200000000e-02 |
4.920000000000000e-08 |
-9.999999994736442e-10 |
PASS |
| Force 1 (z) |
-4.078776400000000e-02 |
-4.078776500000000e-02 |
2.040000000000000e-08 |
1.000000006412538e-09 |
PASS |
| Force 2 (x) |
6.445234590000000e-03 |
6.445251080000000e-03 |
1.810000000000000e-08 |
-1.649000000002870e-08 |
PASS |
| Force 2 (y) |
3.848246700000000e-03 |
3.848249300000000e-03 |
2.860000000000000e-09 |
-2.600000000452934e-09 |
PASS |
| Force 2 (z) |
-1.012049520000000e-04 |
-1.012090400000000e-04 |
4.500000000000000e-09 |
4.087999999995953e-09 |
PASS |
| Force 3 (x) |
4.745154780000000e-03 |
4.745178820000000e-03 |
2.640000000000000e-08 |
-2.404000000021805e-08 |
PASS |
| Force 3 (y) |
-3.097474500000000e-03 |
-3.097483600000000e-03 |
1.000000000000000e-08 |
9.100000000067388e-09 |
PASS |
| Force 3 (z) |
2.981113390000000e-03 |
2.981106700000000e-03 |
7.350000000000000e-09 |
6.689999999722612e-09 |
PASS |
| Force 4 (x) |
-7.101405100000000e-03 |
-7.101443300000000e-03 |
4.200000000000000e-08 |
3.820000000001600e-08 |
PASS |
| Force 4 (y) |
5.100713750000000e-03 |
5.100730310000000e-03 |
1.820000000000000e-08 |
-1.655999999974900e-08 |
PASS |
| Force 4 (z) |
-2.290200060000000e-03 |
-2.290200000000000e-03 |
1.150000000000000e-06 |
-5.999999976025183e-11 |
PASS |
| Force 5 (x) |
5.637550980000000e-02 |
5.637551660000000e-02 |
7.420000000000000e-09 |
-6.800000000584117e-09 |
PASS |
| Force 5 (y) |
1.471462670000000e-01 |
1.471462550000000e-01 |
1.370000000000000e-08 |
1.199999999368373e-08 |
PASS |
| Force 5 (z) |
6.352028849999999e-02 |
6.352027230000000e-02 |
1.780000000000000e-08 |
1.619999999424859e-08 |
PASS |
| Force 6 (x) |
-1.345619640000000e-02 |
-1.345620210000000e-02 |
6.270000000000000e-09 |
5.700000001510053e-09 |
PASS |
| Force 6 (y) |
6.291755810000000e-04 |
6.291753770000001e-04 |
2.240000000000000e-10 |
2.039999999437977e-10 |
PASS |
| Force 6 (z) |
4.477198360000000e-04 |
4.477457060000000e-04 |
2.850000000000000e-08 |
-2.587000000006147e-08 |
PASS |
| Force 7 (x) |
1.797434380000000e-02 |
1.797432360000000e-02 |
2.220000000000000e-08 |
2.019999999908206e-08 |
PASS |
| Force 7 (y) |
-3.544033060000000e-02 |
-3.544033630000001e-02 |
6.270000000000000e-09 |
5.700000006714223e-09 |
PASS |
| Force 7 (z) |
2.815431670000000e-02 |
2.815431480000000e-02 |
2.150000000000000e-09 |
1.899999997612145e-09 |
PASS |
| Force 8 (x) |
1.471853560000000e-02 |
1.471854930000000e-02 |
1.510000000000000e-08 |
-1.370000000076865e-08 |
PASS |
| Force 8 (y) |
-1.981854480000000e-02 |
-1.981853760000000e-02 |
7.870000000000000e-09 |
-7.199999998985795e-09 |
PASS |
| Force 8 (z) |
-5.192426940000000e-02 |
-5.192425740000000e-02 |
1.330000000000000e-08 |
-1.200000000062262e-08 |
PASS |
| Force Ion-ion |
-3.572645120000000e-01 |
-3.572645120000000e-01 |
1.790000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force Local |
3.521402880000000e-01 |
3.521402600000000e-01 |
1.760000000000000e-07 |
2.800000004077319e-08 |
PASS |
| Force NL |
-7.940096180000000e-02 |
-7.940099000000000e-02 |
3.100000000000000e-08 |
2.820000000181011e-08 |
PASS |
| Force SCF |
-7.214406140000000e-10 |
-4.086420860000000e-10 |
3.440000000000000e-10 |
-3.127985280000000e-10 |
PASS |
| Force NLCC |
4.763316250000000e-03 |
4.763317600000000e-03 |
1.490000000000000e-09 |
-1.349999999809837e-09 |
PASS |