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 |
-3.141015531000000e+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 |
1.277360960000000e+00 |
1.277360960000000e+00 |
1.050000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
1.892364130000000e+00 |
1.892364110000000e+00 |
1.150000000000000e-07 |
2.000000010049519e-08 |
PASS |
| Exchange energy |
-8.817965129999999e+00 |
-8.817965120000000e+00 |
4.410000000000000e-07 |
-9.999999051046871e-09 |
PASS |
| Correlation energy |
-1.554342270000000e+00 |
-1.554342270000000e+00 |
7.770000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.447675345000000e+01 |
1.447675342000000e+01 |
1.540000000000000e-07 |
3.000000070585429e-08 |
PASS |
| External energy |
-3.452877200000000e+00 |
-3.452877160000000e+00 |
2.200000000000000e-07 |
-3.999999975690116e-08 |
PASS |
| Force 1 (x) |
-7.660097520000000e-02 |
-7.660095340000000e-02 |
1.580000000000000e-08 |
-2.179999999962767e-08 |
FAIL |
| Force 1 (y) |
-9.693348840000000e-02 |
-9.693348130000001e-02 |
4.850000000000000e-09 |
-7.099999990711758e-09 |
FAIL |
| Force 1 (z) |
-5.279709170000000e-02 |
-5.279708824999999e-02 |
1.370000000000000e-09 |
-3.450000007898524e-09 |
FAIL |
| Force 2 (x) |
7.220576090000000e-03 |
7.220578060000001e-03 |
8.630000000000000e-10 |
-1.970000000801886e-09 |
FAIL |
| Force 2 (y) |
-7.265311430000000e-04 |
-7.265124235000001e-04 |
4.910000000000000e-09 |
-1.871949999990210e-08 |
FAIL |
| Force 2 (z) |
-9.373121080000000e-03 |
-9.373122170000000e-03 |
3.970000000000000e-09 |
1.089999999981384e-09 |
PASS |
| Force 3 (x) |
6.126095430000000e-03 |
6.126099250000000e-03 |
4.780000000000000e-10 |
-3.820000000348545e-09 |
FAIL |
| Force 3 (y) |
3.925381660000000e-03 |
3.925378115000000e-03 |
1.650000000000000e-11 |
3.545000000146348e-09 |
FAIL |
| Force 3 (z) |
5.727600640000000e-03 |
5.727589520000000e-03 |
2.570000000000000e-09 |
1.111999999980212e-08 |
FAIL |
| Force 4 (x) |
-1.284757620000000e-02 |
-1.284761280000000e-02 |
7.430000000000000e-09 |
3.659999999947039e-08 |
FAIL |
| Force 4 (y) |
8.422474060000000e-04 |
8.422479480000001e-04 |
4.640000000000000e-09 |
-5.420000001110994e-10 |
PASS |
| Force 4 (z) |
2.221559760000000e-03 |
2.221563000000000e-03 |
4.680000000000000e-10 |
-3.240000000064025e-09 |
FAIL |
| Force 5 (x) |
5.410187250000000e-02 |
5.410187500000000e-02 |
4.560000000000000e-09 |
-2.499999998684110e-09 |
PASS |
| Force 5 (y) |
1.387742080000000e-01 |
1.387741860000000e-01 |
1.320000000000000e-08 |
2.200000001617575e-08 |
FAIL |
| Force 5 (z) |
7.430926039999999e-02 |
7.430924060000001e-02 |
3.720000000000000e-09 |
1.979999998680260e-08 |
FAIL |
| Force 6 (x) |
-9.435879430000000e-03 |
-9.435884860000000e-03 |
1.650000000000000e-08 |
5.429999999986834e-09 |
PASS |
| Force 6 (y) |
3.005068860000000e-03 |
3.005059320000000e-03 |
3.160000000000000e-09 |
9.540000000477639e-09 |
FAIL |
| Force 6 (z) |
-5.129611610000000e-03 |
-5.129611010000000e-03 |
3.950000000000000e-09 |
-6.000000002046035e-10 |
PASS |
| Force 7 (x) |
2.269471430000000e-02 |
2.269472040000000e-02 |
1.620000000000000e-08 |
-6.100000005115902e-09 |
PASS |
| Force 7 (y) |
-3.127156710000000e-02 |
-3.127156420000000e-02 |
1.060000000000000e-08 |
-2.899999997085789e-09 |
PASS |
| Force 7 (z) |
2.675946910000000e-02 |
2.675947110000000e-02 |
1.340000000000000e-09 |
-2.000000002416735e-09 |
FAIL |
| Force 8 (x) |
8.741172530000001e-03 |
8.741178249999999e-03 |
4.530000000000000e-09 |
-5.719999997960690e-09 |
FAIL |
| Force 8 (y) |
-1.761531980000000e-02 |
-1.761531380000000e-02 |
4.890000000000000e-09 |
-6.000000000311312e-09 |
FAIL |
| Force 8 (z) |
-4.171806560000000e-02 |
-4.171804285000000e-02 |
7.760000000000000e-09 |
-2.275000000190319e-08 |
FAIL |
| 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 |