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) |
-7.970113590000000e-02 |
-7.970112780000001e-02 |
8.910000000000000e-09 |
-8.099999990185403e-09 |
PASS |
| Force 1 (y) |
-9.836803040000000e-02 |
-9.836802870000000e-02 |
4.920000000000000e-09 |
-1.700000001880753e-09 |
PASS |
| Force 1 (z) |
-4.078780210000000e-02 |
-4.078779960000001e-02 |
2.750000000000000e-09 |
-2.499999991745216e-09 |
PASS |
| Force 2 (x) |
6.445244470000000e-03 |
6.445241380000000e-03 |
3.390000000000000e-09 |
3.089999999796034e-09 |
PASS |
| Force 2 (y) |
3.848223430000000e-03 |
3.848226900000000e-03 |
3.820000000000000e-09 |
-3.470000000446033e-09 |
PASS |
| Force 2 (z) |
-1.012239090000000e-04 |
-1.012184300000000e-04 |
6.030000000000000e-09 |
-5.479000000007880e-09 |
PASS |
| Force 3 (x) |
4.745162900000000e-03 |
4.745162174999999e-03 |
7.970000000000000e-10 |
7.250000010061708e-10 |
PASS |
| Force 3 (y) |
-3.097471240000000e-03 |
-3.097475660000000e-03 |
4.870000000000000e-09 |
4.419999999685786e-09 |
PASS |
| Force 3 (z) |
2.981152800000000e-03 |
2.981147100000000e-03 |
6.290000000000000e-09 |
5.700000000209010e-09 |
PASS |
| Force 4 (x) |
-7.101429720000000e-03 |
-7.101435430000001e-03 |
6.280000000000000e-09 |
5.710000000602733e-09 |
PASS |
| Force 4 (y) |
5.100698900000000e-03 |
5.100696700000001e-03 |
2.550000000000000e-09 |
2.199999999015489e-09 |
PASS |
| Force 4 (z) |
-2.290183070000000e-03 |
-2.290184880000000e-03 |
2.000000000000000e-09 |
1.810000000140172e-09 |
PASS |
| Force 5 (x) |
5.637550430000000e-02 |
5.637551220000001e-02 |
8.640000000000000e-09 |
-7.900000008331798e-09 |
PASS |
| Force 5 (y) |
1.471462730000000e-01 |
1.471462820000000e-01 |
9.899999999999999e-09 |
-8.999999995262797e-09 |
PASS |
| Force 5 (z) |
6.352023120000000e-02 |
6.352023380000001e-02 |
3.180000000000000e-09 |
-2.600000006958147e-09 |
PASS |
| Force 6 (x) |
-1.345621220000000e-02 |
-1.345622290000000e-02 |
1.180000000000000e-08 |
1.070000000234772e-08 |
PASS |
| Force 6 (y) |
6.291930910000000e-04 |
6.291871559999999e-04 |
6.530000000000000e-09 |
5.935000000028938e-09 |
PASS |
| Force 6 (z) |
4.477314230000000e-04 |
4.477360005000000e-04 |
5.040000000000000e-09 |
-4.577500000032229e-09 |
PASS |
| Force 7 (x) |
1.797431230000000e-02 |
1.797431280000000e-02 |
8.990000000000000e-10 |
-4.999999997368221e-10 |
PASS |
| Force 7 (y) |
-3.544037720000000e-02 |
-3.544037610000000e-02 |
1.210000000000000e-09 |
-1.100000000808787e-09 |
PASS |
| Force 7 (z) |
2.815435820000000e-02 |
2.815435250000000e-02 |
6.220000000000000e-09 |
5.699999996305882e-09 |
PASS |
| Force 8 (x) |
1.471855400000000e-02 |
1.471855800000000e-02 |
7.360000000000000e-09 |
-4.000000001364024e-09 |
PASS |
| Force 8 (y) |
-1.981850920000000e-02 |
-1.981851200000000e-02 |
3.080000000000000e-09 |
2.799999999220093e-09 |
PASS |
| Force 8 (z) |
-5.192426450000000e-02 |
-5.192426650000000e-02 |
2.200000000000000e-09 |
1.999999998947288e-09 |
PASS |
| Force Ion-ion |
-3.572645120000000e-01 |
-3.572645120000000e-01 |
1.790000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force Local |
3.521402600000000e-01 |
3.521402600000000e-01 |
1.760000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force NL |
-7.940088300000001e-02 |
-7.940087400000001e-02 |
3.970000000000000e-08 |
-8.999999995262797e-09 |
PASS |
| Force SCF |
-5.130790760000000e-10 |
-3.081139430000000e-10 |
2.250000000000000e-10 |
-2.049651330000000e-10 |
PASS |
| Force NLCC |
4.763312250000000e-03 |
4.763311920000000e-03 |
3.680000000000000e-10 |
3.300000004161086e-10 |
PASS |