Input 18-TiO2.01-gs.inp
Commits >
Commit 98d0ca144537205e7b2aa0b44074de55ddb8c97d >
Run foss_cuda_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 | -1.848031283100000e+02 | -1.848031270800000e+02 | 1.570000000000000e-06 | -1.230000009400101e-06 | PASS |
Ion-ion energy | -1.187135925100000e+02 | -1.187135925100000e+02 | 5.940000000000000e-08 | 0.000000000000000e+00 | PASS |
Eigenvalues sum | -2.792210096000000e+01 | -2.792210072000000e+01 | 3.360000000000000e-07 | -2.400000020941206e-07 | PASS |
Hartree energy | 4.244778781000000e+01 | 4.244778686000000e+01 | 1.190000000000000e-06 | 9.500000004436515e-07 | 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 | 8.862086225000000e+01 | 8.862086204000001e+01 | 4.430000000000000e-07 | 2.099999960591958e-07 | PASS |
External energy | -1.632512139200000e+02 | -1.632512125600000e+02 | 1.960000000000000e-06 | -1.359999998840067e-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 | 6.217578399352000e-02 | 6.217581449822000e-02 | 4.310000000000000e-08 | -3.050469999515970e-08 | PASS |
Two-body (vvvv) Im | 1.889437224552000e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.889437224552000e-18 | PASS |
Two-body (cccc) Re | 1.278353191083000e+00 | 1.278353329882000e+00 | 2.440000000000000e-07 | -1.387990000711881e-07 | PASS |
Two-body (cccc) Im | 8.997732048218999e-19 | 0.000000000000000e+00 | 1.000000000000000e-08 | 8.997732048218999e-19 | PASS |
Two-body (vvcc) Re | -1.629451233630000e-16 | 0.000000000000000e+00 | 1.000000000000000e-08 | -1.629451233630000e-16 | PASS |
Two-body (vvcc) Re | 2.851573934648000e-21 | 0.000000000000000e+00 | 1.000000000000000e-08 | 2.851573934648000e-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 |