Input 18-TiO2.01-gs.inp

Commits > Commit 4eed2c655b9f478fca43a397c5feb863f7436add > Run spack_foss-2022a_cuda_mpi_omp

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 -1.848012697900000e+02 -1.848012686600000e+02 5.000000000000000e-06 -1.130000015336918e-06 PASS
Ion-ion energy -1.187135925100000e+02 -1.187135925100000e+02 5.940000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -2.792153031000000e+01 -2.792153118000000e+01 3.650000000000000e-06 8.699999973771355e-07 PASS
Hartree energy 4.244572692000000e+01 4.244572722000000e+01 2.880000000000000e-06 -3.000000035058292e-07 PASS
Exchange energy -3.164498145000000e+01 -3.164498139000000e+01 1.500000000000000e-06 -6.000000141170858e-08 PASS
Correlation energy -2.261698260000000e+00 -2.261698240000000e+00 1.130000000000000e-07 -2.000000032253979e-08 PASS
Kinetic energy 8.861479147000000e+01 8.861479059000000e+01 4.480000000000000e-06 8.800000017572529e-07 PASS
External energy -1.632415153800000e+02 -1.632415143850000e+02 4.830000000000000e-06 -9.949999935088272e-07 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 6.217234249580000e-02 6.217235811046500e-02 1.110000000000000e-07 -1.561466500543673e-08 PASS
Two-body (vvvv) Im 2.133415992693000e-18 0.000000000000000e+00 1.000000000000000e-04 2.133415992693000e-18 PASS
Two-body (cccc) Re 1.278316445670000e+00 1.278316599210000e+00 3.450000000000000e-07 -1.535400000474141e-07 PASS
Two-body (cccc) Im 6.657610728543000e-19 0.000000000000000e+00 1.000000000000000e-08 6.657610728543000e-19 PASS
Two-body (vvcc) Re 7.101524229780000e-18 0.000000000000000e+00 1.000000000000000e-08 7.101524229780000e-18 PASS
Two-body (vvcc) Re -3.926938624347000e-20 0.000000000000000e+00 1.000000000000000e-08 -3.926938624347000e-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 -2.028988000000000e+00 -2.028988000000000e+00 1.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -2.019958000000000e+00 -2.019958000000000e+00 1.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -1.174861000000000e+00 -1.174860000000000e+00 5.870000000000000e-06 -9.999999999177334e-07 PASS
Eigenvalue 5 -1.166665000000000e+00 -1.166665000000000e+00 5.830000000000000e-06 0.000000000000000e+00 PASS
Compare to other inputs