Input 18-TiO2.01-gs.inp
Commits >
Commit 701869cc1eb5c6c77a64efba9e1ed1058e4204f9 >
Run intel-parallel-debug: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total k-points | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 6.000000000000000e+00 | 6.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 1.360000000000000e+02 | 1.360000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.848031282200000e+02 | -1.848031270800000e+02 | 1.570000000000000e-06 | -1.139999994848040e-06 | PASS |
| Ion-ion energy | -1.187135925100000e+02 | -1.187135925100000e+02 | 5.940000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.792210100000000e+01 | -2.792210072000000e+01 | 3.360000000000000e-07 | -2.800000018510218e-07 | PASS |
| Hartree energy | 4.244778768000000e+01 | 4.244778686000000e+01 | 1.190000000000000e-06 | 8.199999967928306e-07 | PASS |
| Exchange energy | -3.164526573000000e+01 | -3.164526590000000e+01 | 1.580000000000000e-06 | 1.700000034077220e-07 | PASS |
| Correlation energy | -2.261704820000000e+00 | -2.261704820000000e+00 | 1.130000000000000e-07 | 4.440892098500626e-16 | PASS |
| Kinetic energy | 8.862086218000000e+01 | 8.862086204000001e+01 | 4.430000000000000e-07 | 1.399999973727972e-07 | PASS |
| External energy | -1.632512137100000e+02 | -1.632512125600000e+02 | 1.960000000000000e-06 | -1.150000002780871e-06 | PASS |
| Direct gap | 4.160000000000000e-02 | 4.160000000000000e-02 | 2.080000000000000e-03 | 0.000000000000000e+00 | PASS |
| Indirect gap | 4.160000000000000e-02 | 4.160000000000000e-02 | 2.080000000000000e-03 | 0.000000000000000e+00 | PASS |
| Two-body (vvvv) Re | 6.217578562272000e-02 | 6.217581449822000e-02 | 4.310000000000000e-08 | -2.887549999802674e-08 | PASS |
| Two-body (vvvv) Im | -1.773253820918000e-19 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.773253820918000e-19 | PASS |
| Two-body (cccc) Re | 1.278353226963000e+00 | 1.278353329882000e+00 | 2.440000000000000e-07 | -1.029189999890434e-07 | PASS |
| Two-body (cccc) Im | -2.560152552014000e-19 | 0.000000000000000e+00 | 1.000000000000000e-08 | -2.560152552014000e-19 | PASS |
| Two-body (vvcc) Re | 1.140825243602000e-16 | 0.000000000000000e+00 | 1.000000000000000e-08 | 1.140825243602000e-16 | PASS |
| Two-body (vvcc) Re | 2.813408999509000e-21 | 0.000000000000000e+00 | 1.000000000000000e-08 | 2.813408999509000e-21 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.029017000000000e+00 | -2.029017000000000e+00 | 1.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -2.019976000000000e+00 | -2.019976000000000e+00 | 1.010000000000000e-05 | -4.440892098500626e-16 | PASS |
| Eigenvalue 4 | -1.174901000000000e+00 | -1.174900000000000e+00 | 5.870000000000000e-04 | -9.999999999177334e-07 | PASS |
| Eigenvalue 5 | -1.166678000000000e+00 | -1.166679000000000e+00 | 5.830000000000000e-06 | 9.999999999177334e-07 | PASS |