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) |
-1.415146840000000e-01 |
-7.970112780000001e-02 |
8.910000000000000e-09 |
-6.181355619999999e-02 |
FAIL |
| Force 1 (y) |
-9.836802700000000e-02 |
-9.836802870000000e-02 |
4.920000000000000e-09 |
1.700000001880753e-09 |
PASS |
| Force 1 (z) |
-4.078779710000000e-02 |
-4.078779960000001e-02 |
2.750000000000000e-09 |
2.500000005623004e-09 |
PASS |
| Force 2 (x) |
2.021896590000000e-02 |
6.445241380000000e-03 |
3.390000000000000e-09 |
1.377372452000000e-02 |
FAIL |
| Force 2 (y) |
3.848230380000000e-03 |
3.848226900000000e-03 |
3.820000000000000e-09 |
3.479999999538713e-09 |
PASS |
| Force 2 (z) |
-1.012129510000000e-04 |
-1.012184300000000e-04 |
6.030000000000000e-09 |
5.478999999994328e-09 |
PASS |
| Force 3 (x) |
1.863610380000000e-02 |
4.745162174999999e-03 |
7.970000000000000e-10 |
1.389094162500000e-02 |
FAIL |
| Force 3 (y) |
-3.097480090000000e-03 |
-3.097475660000000e-03 |
4.870000000000000e-09 |
-4.430000000513190e-09 |
PASS |
| Force 3 (z) |
2.981141360000000e-03 |
2.981147100000000e-03 |
6.290000000000000e-09 |
-5.740000000049178e-09 |
PASS |
| Force 4 (x) |
3.714362900000000e-04 |
-7.101435430000001e-03 |
6.280000000000000e-09 |
7.472871720000000e-03 |
FAIL |
| Force 4 (y) |
5.100694490000000e-03 |
5.100696700000001e-03 |
2.550000000000000e-09 |
-2.210000000710255e-09 |
PASS |
| Force 4 (z) |
-2.290186700000000e-03 |
-2.290184880000000e-03 |
2.000000000000000e-09 |
-1.819999999666533e-09 |
PASS |
| Force 5 (x) |
-1.046957510000000e-01 |
5.637551220000001e-02 |
8.640000000000000e-09 |
-1.610712632000000e-01 |
FAIL |
| Force 5 (y) |
1.471462910000000e-01 |
1.471462820000000e-01 |
9.899999999999999e-09 |
9.000000023018373e-09 |
PASS |
| Force 5 (z) |
6.352023640000000e-02 |
6.352023380000001e-02 |
3.180000000000000e-09 |
2.599999993080360e-09 |
PASS |
| Force 6 (x) |
1.658045450000000e-01 |
-1.345622290000000e-02 |
1.180000000000000e-08 |
1.792607679000000e-01 |
FAIL |
| Force 6 (y) |
6.291812200000000e-04 |
6.291871559999999e-04 |
6.530000000000000e-09 |
-5.935999999916522e-09 |
PASS |
| Force 6 (z) |
4.477405780000000e-04 |
4.477360005000000e-04 |
5.040000000000000e-09 |
4.577499999978019e-09 |
PASS |
| Force 7 (x) |
1.877521000000000e-01 |
1.797431280000000e-02 |
8.990000000000000e-10 |
1.697777872000000e-01 |
FAIL |
| Force 7 (y) |
-3.544037500000000e-02 |
-3.544037610000000e-02 |
1.210000000000000e-09 |
1.099999993869893e-09 |
PASS |
| Force 7 (z) |
2.815434690000000e-02 |
2.815435250000000e-02 |
6.220000000000000e-09 |
-5.600000005379080e-09 |
PASS |
| Force 8 (x) |
-1.465727160000000e-01 |
1.471855800000000e-02 |
7.360000000000000e-09 |
-1.612912740000000e-01 |
FAIL |
| Force 8 (y) |
-1.981851480000000e-02 |
-1.981851200000000e-02 |
3.080000000000000e-09 |
-2.799999999220093e-09 |
PASS |
| Force 8 (z) |
-5.192426850000000e-02 |
-5.192426650000000e-02 |
2.200000000000000e-09 |
-2.000000005886182e-09 |
PASS |
| Force Ion-ion |
-3.572645120000000e-01 |
-3.572645120000000e-01 |
1.790000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force Local |
2.830854240000000e-01 |
3.521402600000000e-01 |
1.760000000000000e-07 |
-6.905483600000001e-02 |
FAIL |
| Force NL |
-7.951201280000000e-02 |
-7.940087400000001e-02 |
3.970000000000000e-08 |
-1.111387999999935e-04 |
FAIL |
| Force SCF |
-1.031466640000000e-10 |
-3.081139430000000e-10 |
2.250000000000000e-10 |
2.049672790000001e-10 |
PASS |
| Force NLCC |
4.763311580000000e-03 |
4.763311920000000e-03 |
3.680000000000000e-10 |
-3.399999995087888e-10 |
PASS |