Input 11-silicon_force.01-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_opt_autotools: [foss2023a-mpi]
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 |