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 |
-3.141015530000000e+01 |
-3.141015530000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-3.395408826000000e+01 |
-3.395408826000000e+01 |
1.700000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
1.277360860000000e+00 |
1.277360960000000e+00 |
1.050000000000000e-07 |
-1.000000000583867e-07 |
PASS |
| Hartree energy |
1.892364010000000e+00 |
1.892364110000000e+00 |
1.150000000000000e-07 |
-9.999999983634211e-08 |
PASS |
| Exchange energy |
-8.817965080000000e+00 |
-8.817965120000000e+00 |
4.410000000000000e-07 |
3.999999975690116e-08 |
PASS |
| Correlation energy |
-1.554342270000000e+00 |
-1.554342270000000e+00 |
7.770000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.447675328000000e+01 |
1.447675342000000e+01 |
1.540000000000000e-07 |
-1.399999991491541e-07 |
PASS |
| External energy |
-3.452876960000000e+00 |
-3.452877160000000e+00 |
2.200000000000000e-07 |
2.000000001167734e-07 |
PASS |
| Force 1 (x) |
-7.660096769999999e-02 |
-7.660095340000000e-02 |
1.580000000000000e-08 |
-1.429999998969755e-08 |
PASS |
| Force 1 (y) |
-9.693348030000000e-02 |
-9.693348130000001e-02 |
4.850000000000000e-09 |
1.000000013351432e-09 |
PASS |
| Force 1 (z) |
-5.279708950000000e-02 |
-5.279708824999999e-02 |
1.370000000000000e-09 |
-1.250000006280949e-09 |
PASS |
| Force 2 (x) |
7.220577270000000e-03 |
7.220578060000001e-03 |
8.630000000000000e-10 |
-7.900000003127627e-10 |
PASS |
| Force 2 (y) |
-7.265079640000000e-04 |
-7.265124235000001e-04 |
4.910000000000000e-09 |
4.459500000070053e-09 |
PASS |
| Force 2 (z) |
-9.373125770000001e-03 |
-9.373122170000000e-03 |
3.970000000000000e-09 |
-3.600000001227621e-09 |
PASS |
| Force 3 (x) |
6.126099680000000e-03 |
6.126099250000000e-03 |
4.780000000000000e-10 |
4.300000000165283e-10 |
PASS |
| Force 3 (y) |
3.925378130000000e-03 |
3.925378115000000e-03 |
1.650000000000000e-11 |
1.499999950638209e-11 |
PASS |
| Force 3 (z) |
5.727587180000000e-03 |
5.727589520000000e-03 |
2.570000000000000e-09 |
-2.340000000190801e-09 |
PASS |
| Force 4 (x) |
-1.284761950000000e-02 |
-1.284761280000000e-02 |
7.430000000000000e-09 |
-6.700000000983697e-09 |
PASS |
| Force 4 (y) |
8.422521650000000e-04 |
8.422479480000001e-04 |
4.640000000000000e-09 |
4.216999999954833e-09 |
PASS |
| Force 4 (z) |
2.221563430000000e-03 |
2.221563000000000e-03 |
4.680000000000000e-10 |
4.300000000165283e-10 |
PASS |
| Force 5 (x) |
5.410187090000000e-02 |
5.410187500000000e-02 |
4.560000000000000e-09 |
-4.099999999229720e-09 |
PASS |
| Force 5 (y) |
1.387741740000000e-01 |
1.387741860000000e-01 |
1.320000000000000e-08 |
-1.199999999368373e-08 |
PASS |
| Force 5 (z) |
7.430923770000000e-02 |
7.430924060000001e-02 |
3.720000000000000e-09 |
-2.900000004024683e-09 |
PASS |
| Force 6 (x) |
-9.435869830000001e-03 |
-9.435884860000000e-03 |
1.650000000000000e-08 |
1.502999999979104e-08 |
PASS |
| Force 6 (y) |
3.005056450000000e-03 |
3.005059320000000e-03 |
3.160000000000000e-09 |
-2.869999999807749e-09 |
PASS |
| Force 6 (z) |
-5.129607420000000e-03 |
-5.129611010000000e-03 |
3.950000000000000e-09 |
3.590000000400217e-09 |
PASS |
| Force 7 (x) |
2.269473510000000e-02 |
2.269472040000000e-02 |
1.620000000000000e-08 |
1.469999999503813e-08 |
PASS |
| Force 7 (y) |
-3.127155460000000e-02 |
-3.127156420000000e-02 |
1.060000000000000e-08 |
9.600000003273657e-09 |
PASS |
| Force 7 (z) |
2.675947020000000e-02 |
2.675947110000000e-02 |
1.340000000000000e-09 |
-9.000000016079479e-10 |
PASS |
| Force 8 (x) |
8.741174129999999e-03 |
8.741178249999999e-03 |
4.530000000000000e-09 |
-4.119999999149804e-09 |
PASS |
| Force 8 (y) |
-1.761531830000000e-02 |
-1.761531380000000e-02 |
4.890000000000000e-09 |
-4.499999997631399e-09 |
PASS |
| Force 8 (z) |
-4.171803580000000e-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 |