Input 11-silicon_force.01-gs.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_foss_cuda_autotools: [foss2022a-cuda-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 | -3.141015529000000e+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 |