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 |
-3.141015529000000e+01 |
-3.141015530000000e+01 |
1.570000000000000e-06 |
1.000000082740371e-08 |
PASS |
| Ion-ion energy |
-3.395408826000000e+01 |
-3.395408826000000e+01 |
1.700000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
1.277361050000000e+00 |
1.277360960000000e+00 |
1.050000000000000e-07 |
9.000000011916143e-08 |
PASS |
| Hartree energy |
1.892364220000000e+00 |
1.892364110000000e+00 |
1.150000000000000e-07 |
1.099999999976120e-07 |
PASS |
| Exchange energy |
-8.817965170000001e+00 |
-8.817965120000000e+00 |
4.410000000000000e-07 |
-5.000000058430487e-08 |
PASS |
| Correlation energy |
-1.554342270000000e+00 |
-1.554342270000000e+00 |
7.770000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.447675356000000e+01 |
1.447675342000000e+01 |
1.540000000000000e-07 |
1.400000009255109e-07 |
PASS |
| External energy |
-3.452877360000000e+00 |
-3.452877160000000e+00 |
2.200000000000000e-07 |
-1.999999996726842e-07 |
PASS |
| Force 1 (x) |
-7.660093900000001e-02 |
-7.660095340000000e-02 |
1.580000000000000e-08 |
1.439999999797159e-08 |
PASS |
| Force 1 (y) |
-9.693348220000000e-02 |
-9.693348130000001e-02 |
4.850000000000000e-09 |
-8.999999911996071e-10 |
PASS |
| Force 1 (z) |
-5.279708700000000e-02 |
-5.279708824999999e-02 |
1.370000000000000e-09 |
1.249999992403161e-09 |
PASS |
| Force 2 (x) |
7.220578840000000e-03 |
7.220578060000001e-03 |
8.630000000000000e-10 |
7.799999994853590e-10 |
PASS |
| Force 2 (y) |
-7.265168830000000e-04 |
-7.265124235000001e-04 |
4.910000000000000e-09 |
-4.459499999961633e-09 |
PASS |
| Force 2 (z) |
-9.373118559999999e-03 |
-9.373122170000000e-03 |
3.970000000000000e-09 |
3.610000000320301e-09 |
PASS |
| Force 3 (x) |
6.126098810000000e-03 |
6.126099250000000e-03 |
4.780000000000000e-10 |
-4.399999999765702e-10 |
PASS |
| Force 3 (y) |
3.925378100000000e-03 |
3.925378115000000e-03 |
1.650000000000000e-11 |
-1.500000037374383e-11 |
PASS |
| Force 3 (z) |
5.727591850000000e-03 |
5.727589520000000e-03 |
2.570000000000000e-09 |
2.329999999363397e-09 |
PASS |
| Force 4 (x) |
-1.284760600000000e-02 |
-1.284761280000000e-02 |
7.430000000000000e-09 |
6.800000000584117e-09 |
PASS |
| Force 4 (y) |
8.422437300000000e-04 |
8.422479480000001e-04 |
4.640000000000000e-09 |
-4.218000000059258e-09 |
PASS |
| Force 4 (z) |
2.221562580000000e-03 |
2.221563000000000e-03 |
4.680000000000000e-10 |
-4.200000000564863e-10 |
PASS |
| Force 5 (x) |
5.410187920000000e-02 |
5.410187500000000e-02 |
4.560000000000000e-09 |
4.200000000564863e-09 |
PASS |
| Force 5 (y) |
1.387741980000000e-01 |
1.387741860000000e-01 |
1.320000000000000e-08 |
1.199999999368373e-08 |
PASS |
| Force 5 (z) |
7.430924350000000e-02 |
7.430924060000001e-02 |
3.720000000000000e-09 |
2.899999990146895e-09 |
PASS |
| Force 6 (x) |
-9.435899879999999e-03 |
-9.435884860000000e-03 |
1.650000000000000e-08 |
-1.501999999896364e-08 |
PASS |
| Force 6 (y) |
3.005062200000000e-03 |
3.005059320000000e-03 |
3.160000000000000e-09 |
2.880000000201471e-09 |
PASS |
| Force 6 (z) |
-5.129614600000000e-03 |
-5.129611010000000e-03 |
3.950000000000000e-09 |
-3.590000000400217e-09 |
PASS |
| Force 7 (x) |
2.269470570000000e-02 |
2.269472040000000e-02 |
1.620000000000000e-08 |
-1.470000000197702e-08 |
PASS |
| Force 7 (y) |
-3.127157390000000e-02 |
-3.127156420000000e-02 |
1.060000000000000e-08 |
-9.699999997669906e-09 |
PASS |
| Force 7 (z) |
2.675947200000000e-02 |
2.675947110000000e-02 |
1.340000000000000e-09 |
8.999999981385010e-10 |
PASS |
| Force 8 (x) |
8.741182370000000e-03 |
8.741178249999999e-03 |
4.530000000000000e-09 |
4.120000000884527e-09 |
PASS |
| Force 8 (y) |
-1.761530940000000e-02 |
-1.761531380000000e-02 |
4.890000000000000e-09 |
4.399999999765702e-09 |
PASS |
| Force 8 (z) |
-4.171804990000000e-02 |
-4.171804285000000e-02 |
7.760000000000000e-09 |
-7.050000000452528e-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 |