Input 18-TiO2.01-gs.inp
Commits >
Commit adf3952efd5c2bdc0cc9389163d26498c92cbe64 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 | -1.848031285100000e+02 | -1.848031270800000e+02 | 1.570000000000000e-06 | -1.429999997526465e-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 | 4.244778797000000e+01 | 4.244778686000000e+01 | 1.190000000000000e-06 | 1.109999999471256e-06 | PASS |
Exchange energy | -3.164526571000000e+01 | -3.164526590000000e+01 | 1.580000000000000e-06 | 1.900000015098158e-07 | PASS |
Correlation energy | -2.261704820000000e+00 | -2.261704820000000e+00 | 1.130000000000000e-07 | 4.440892098500626e-16 | PASS |
Kinetic energy | 8.862086239999999e+01 | 8.862086204000001e+01 | 4.430000000000000e-07 | 3.599999871539694e-07 | PASS |
External energy | -1.632512142400000e+02 | -1.632512125600000e+02 | 1.960000000000000e-06 | -1.679999996895276e-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 | 6.217578149296000e-02 | 6.217581449822000e-02 | 4.310000000000000e-08 | -3.300525999727633e-08 | PASS |
Two-body (vvvv) Im | 1.675370405211000e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.675370405211000e-18 | PASS |
Two-body (cccc) Re | 1.278353154939000e+00 | 1.278353329882000e+00 | 2.440000000000000e-07 | -1.749430000863583e-07 | PASS |
Two-body (cccc) Im | 9.360201217286001e-19 | 0.000000000000000e+00 | 1.000000000000000e-08 | 9.360201217286001e-19 | PASS |
Two-body (vvcc) Re | 1.796726287716000e-16 | 0.000000000000000e+00 | 1.000000000000000e-08 | 1.796726287716000e-16 | PASS |
Two-body (vvcc) Re | 5.537389369910000e-20 | 0.000000000000000e+00 | 1.000000000000000e-08 | 5.537389369910000e-20 | 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 |