Input 04-silicon.01-gs.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 6.400000000000000e+01 | 6.400000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 2.270000000000000e+02 | 2.270000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 2.400000000000000e+01 | 2.400000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.180448318000000e+01 | -3.180448318000000e+01 | 1.590000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.124462020000000e+00 | -1.124462020000000e+00 | 5.620000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.173900900000000e+00 | 2.173900900000000e+00 | 1.090000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy | -8.124171920000000e+00 | -8.124171920000000e+00 | 4.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.499133400000000e+00 | -1.499133400000000e+00 | 7.500000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.241586420000000e+01 | 1.241586420000000e+01 | 6.209999999999999e-08 | 0.000000000000000e+00 | PASS |
| External energy | -5.339740170000000e+00 | -5.339740170000001e+00 | 2.670000000000000e-07 | 8.881784197001252e-16 | PASS |
| k-point 1 (x) | 1.250000000000000e-01 | 1.250000000000000e-01 | 2.670000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 1.250000000000000e-01 | 1.250000000000000e-01 | 2.670000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 1.250000000000000e-01 | 1.250000000000000e-01 | 2.670000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.803600000000000e-01 | -2.803600000000000e-01 | 1.400000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | 2.227100000000000e-02 | 2.227100000000000e-02 | 1.110000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 16 | 1.394280000000000e-01 | 1.394280000000000e-01 | 6.970000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | 1.729820000000000e-01 | 1.729820000000000e-01 | 8.650000000000000e-06 | 0.000000000000000e+00 | PASS |
| k-point 2 (x) | 3.750000000000000e-01 | 3.750000000000000e-01 | 8.650000000000000e-06 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 1.250000000000000e-01 | 1.250000000000000e-01 | 8.650000000000000e-06 | 0.000000000000000e+00 | PASS |
| k-point 2 (z) | 1.250000000000000e-01 | 1.250000000000000e-01 | 8.650000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.604130000000000e-01 | -2.604130000000000e-01 | 1.300000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -1.404000000000000e-03 | -1.404000000000000e-03 | 7.020000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 16 | 1.045230000000000e-01 | 1.045230000000000e-01 | 5.230000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | 1.923260000000000e-01 | 1.923260000000000e-01 | 9.619999999999999e-06 | 0.000000000000000e+00 | PASS |
| k-point 3 (x) | 3.750000000000000e-01 | 3.750000000000000e-01 | 9.619999999999999e-05 | 0.000000000000000e+00 | PASS |
| k-point 3 (y) | 3.750000000000000e-01 | 3.750000000000000e-01 | 9.619999999999999e-05 | 0.000000000000000e+00 | PASS |
| k-point 3 (z) | 1.250000000000000e-01 | 1.250000000000000e-01 | 9.619999999999999e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.414790000000000e-01 | -2.414790000000000e-01 | 1.210000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -1.782600000000000e-02 | -1.782600000000000e-02 | 8.909999999999999e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 16 | 1.207310000000000e-01 | 1.207310000000000e-01 | 6.040000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | 2.070400000000000e-01 | 2.070400000000000e-01 | 1.040000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 4 (x) | 3.750000000000000e-01 | 3.750000000000000e-01 | 1.040000000000000e-05 | 0.000000000000000e+00 | PASS |
| k-point 4 (y) | 3.750000000000000e-01 | 3.750000000000000e-01 | 1.040000000000000e-05 | 0.000000000000000e+00 | PASS |
| k-point 4 (z) | 3.750000000000000e-01 | 3.750000000000000e-01 | 1.040000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.248490000000000e-01 | -2.248490000000000e-01 | 1.120000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -6.730200000000000e-02 | -6.730700000000001e-02 | 3.370000000000000e-05 | 5.000000000005000e-06 | PASS |
| Eigenvalue 16 | 1.098510000000000e-01 | 1.098510000000000e-01 | 5.490000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | 2.144780000000000e-01 | 2.144780000000000e-01 | 1.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| geometry size | 8.000000000000000e+00 | 8.000000000000000e+00 | 8.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| geometry 4 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| geometry 4 3 | -2.698804000000000e+00 | -2.698804000000000e+00 | 1.350000000000000e-05 | 0.000000000000000e+00 | PASS |
| geometry 4 4 | -2.698804000000000e+00 | -2.698804000000000e+00 | 1.350000000000000e-05 | 0.000000000000000e+00 | PASS |
| geometry 8 1 | 1.349402000000000e+00 | 1.349402000000000e+00 | 6.750000000000000e-06 | 0.000000000000000e+00 | PASS |
| geometry 8 2 | -1.349402000000000e+00 | -1.349402000000000e+00 | 6.750000000000000e-06 | 0.000000000000000e+00 | PASS |
| geometry 8 3 | -1.349402000000000e+00 | -1.349402000000000e+00 | 6.750000000000000e-06 | 0.000000000000000e+00 | PASS |
| crystal size | 2.160000000000000e+02 | 2.160000000000000e+02 | 1.080000000000000e+01 | 0.000000000000000e+00 | PASS |
| crystal 14 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| crystal 14 3 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| crystal 14 4 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| crystal 70 1 | -5.100000000000000e+00 | -5.100000000000000e+00 | 5.100000000000000e-02 | 0.000000000000000e+00 | PASS |
| crystal 70 2 | 1.020000000000000e+01 | 1.020000000000000e+01 | 5.100000000000000e-03 | 0.000000000000000e+00 | PASS |
| crystal 70 3 | -1.530000000000000e+01 | -1.530000000000000e+01 | 7.650000000000000e-01 | 0.000000000000000e+00 | PASS |
| DOS E Fermi | 1.394280000000000e-01 | 1.394280000000000e-01 | 6.970000000000000e-06 | 0.000000000000000e+00 | PASS |
| DOS energy 2 | -4.263000000000000e-01 | -4.263000000000000e-01 | 2.130000000000000e-03 | 0.000000000000000e+00 | PASS |
| DOS value 2 | 4.335420000000000e-01 | 4.335420000000000e-01 | 2.170000000000000e-05 | 0.000000000000000e+00 | PASS |
| DOS energy 442 | 3.458060000000000e-01 | 3.458060000000000e-01 | 1.730000000000000e-05 | 0.000000000000000e+00 | PASS |
| DOS value 442 | 3.248674000000000e+00 | 3.248674000000000e+00 | 1.620000000000000e-05 | 0.000000000000000e+00 | PASS |
| JDOS energy 442 | 7.721050000000000e-01 | 7.721050000000000e-01 | 1.730000000000000e-05 | 0.000000000000000e+00 | PASS |
| JDOS value 442 | 1.699267000000000e+00 | 1.699267000000000e+00 | 1.620000000000000e-05 | 0.000000000000000e+00 | PASS |
| Direct gap | 3.360000000000000e-02 | 3.360000000000000e-02 | 1.680000000000000e-15 | 0.000000000000000e+00 | PASS |
| Indirect gap | 3.360000000000000e-02 | 3.360000000000000e-02 | 1.680000000000000e-15 | 0.000000000000000e+00 | PASS |