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) |
-7.970113540000000e-02 |
-7.970112780000001e-02 |
8.910000000000000e-09 |
-7.599999990448580e-09 |
PASS |
| Force 1 (y) |
-9.836801380000000e-02 |
-9.836802870000000e-02 |
4.920000000000000e-09 |
1.489999999770841e-08 |
FAIL |
| Force 1 (z) |
-4.078780760000000e-02 |
-4.078779960000001e-02 |
2.750000000000000e-09 |
-7.999999995789153e-09 |
FAIL |
| Force 2 (x) |
6.445207840000000e-03 |
6.445241380000000e-03 |
3.390000000000000e-09 |
-3.354000000042184e-08 |
FAIL |
| Force 2 (y) |
3.848241110000000e-03 |
3.848226900000000e-03 |
3.820000000000000e-09 |
1.420999999959816e-08 |
FAIL |
| Force 2 (z) |
-1.012248330000000e-04 |
-1.012184300000000e-04 |
6.030000000000000e-09 |
-6.403000000002046e-09 |
FAIL |
| Force 3 (x) |
4.745144190000000e-03 |
4.745162174999999e-03 |
7.970000000000000e-10 |
-1.798499999882547e-08 |
FAIL |
| Force 3 (y) |
-3.097485430000000e-03 |
-3.097475660000000e-03 |
4.870000000000000e-09 |
-9.770000000425966e-09 |
FAIL |
| Force 3 (z) |
2.981121670000000e-03 |
2.981147100000000e-03 |
6.290000000000000e-09 |
-2.542999999986806e-08 |
FAIL |
| Force 4 (x) |
-7.101463240000000e-03 |
-7.101435430000001e-03 |
6.280000000000000e-09 |
-2.780999999903166e-08 |
FAIL |
| Force 4 (y) |
5.100706730000000e-03 |
5.100696700000001e-03 |
2.550000000000000e-09 |
1.002999999895338e-08 |
FAIL |
| Force 4 (z) |
-2.290200170000000e-03 |
-2.290184880000000e-03 |
2.000000000000000e-09 |
-1.528999999961950e-08 |
FAIL |
| Force 5 (x) |
5.637553690000000e-02 |
5.637551220000001e-02 |
8.640000000000000e-09 |
2.469999999671346e-08 |
FAIL |
| Force 5 (y) |
1.471462540000000e-01 |
1.471462820000000e-01 |
9.899999999999999e-09 |
-2.799999998526204e-08 |
FAIL |
| Force 5 (z) |
6.352023460000000e-02 |
6.352023380000001e-02 |
3.180000000000000e-09 |
7.999999968033578e-10 |
PASS |
| Force 6 (x) |
-1.345622220000000e-02 |
-1.345622290000000e-02 |
1.180000000000000e-08 |
7.000000024071085e-10 |
PASS |
| Force 6 (y) |
6.291695630000000e-04 |
6.291871559999999e-04 |
6.530000000000000e-09 |
-1.759299999995814e-08 |
FAIL |
| Force 6 (z) |
4.477718840000000e-04 |
4.477360005000000e-04 |
5.040000000000000e-09 |
3.588350000000235e-08 |
FAIL |
| Force 7 (x) |
1.797434130000000e-02 |
1.797431280000000e-02 |
8.990000000000000e-10 |
2.849999999887665e-08 |
FAIL |
| Force 7 (y) |
-3.544035360000000e-02 |
-3.544037610000000e-02 |
1.210000000000000e-09 |
2.249999999509589e-08 |
FAIL |
| Force 7 (z) |
2.815434010000000e-02 |
2.815435250000000e-02 |
6.220000000000000e-09 |
-1.240000000249375e-08 |
FAIL |
| Force 8 (x) |
1.471859060000000e-02 |
1.471855800000000e-02 |
7.360000000000000e-09 |
3.259999999810637e-08 |
FAIL |
| Force 8 (y) |
-1.981851870000000e-02 |
-1.981851200000000e-02 |
3.080000000000000e-09 |
-6.699999999248973e-09 |
FAIL |
| Force 8 (z) |
-5.192423570000000e-02 |
-5.192426650000000e-02 |
2.200000000000000e-09 |
3.079999999489047e-08 |
FAIL |
| Force Ion-ion |
-3.572645120000000e-01 |
-3.572645120000000e-01 |
1.790000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force Local |
3.521402890000000e-01 |
3.521402600000000e-01 |
1.760000000000000e-07 |
2.900000001249126e-08 |
PASS |
| Force NL |
-7.940091230000000e-02 |
-7.940087400000001e-02 |
3.970000000000000e-08 |
-3.829999999094280e-08 |
PASS |
| Force SCF |
-7.921975620000000e-09 |
-3.081139430000000e-10 |
2.250000000000000e-10 |
-7.613861677000000e-09 |
FAIL |
| Force NLCC |
4.763313950000000e-03 |
4.763311920000000e-03 |
3.680000000000000e-10 |
2.029999999694776e-09 |
FAIL |