Input 18-TiO2.01-gs.inp

Commits > Commit 85779d3dd9ec6e18544835020e079bae8c405b87 > Run spack_intel-2022a_serial_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 -1.848012663800000e+02 -1.848012686600000e+02 5.000000000000000e-06 2.279999989696080e-06 PASS
Ion-ion energy -1.187135925100000e+02 -1.187135925100000e+02 5.940000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -2.792152769000000e+01 -2.792153118000000e+01 4.070000000000000e-06 3.489999997441373e-06 PASS
Hartree energy 4.244572586000000e+01 4.244572722000000e+01 2.880000000000000e-06 -1.359999998840067e-06 PASS
Exchange energy -3.164498008000000e+01 -3.164498139000000e+01 1.500000000000000e-06 1.309999998255762e-06 PASS
Correlation energy -2.261698300000000e+00 -2.261698240000000e+00 1.130000000000000e-07 -6.000000007944095e-08 PASS
Kinetic energy 8.861478699000000e+01 8.861479059000000e+01 4.480000000000000e-06 -3.599999999437387e-06 PASS
External energy -1.632415111600000e+02 -1.632415143850000e+02 4.830000000000000e-06 3.225000028805880e-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 6.217225698899000e-02 6.217235811046500e-02 1.110000000000000e-07 -1.011214749990774e-07 PASS
Two-body (vvvv) Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Two-body (cccc) Re 1.278316325190000e+00 1.278316599210000e+00 3.450000000000000e-07 -2.740200000239668e-07 PASS
Two-body (cccc) Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Two-body (vvcc) Re 2.549757217270000e-16 0.000000000000000e+00 1.000000000000000e-08 2.549757217270000e-16 PASS
Two-body (vvcc) Re 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 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