Input 18-TiO2.01-gs.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run spack_foss-2022a_serial_debug

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 -1.848012695900000e+02 -1.848012686600000e+02 5.000000000000000e-06 -9.300000272105535e-07 PASS
Ion-ion energy -1.187135925100000e+02 -1.187135925100000e+02 5.940000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -2.792153059000000e+01 -2.792153118000000e+01 3.650000000000000e-06 5.899999990788274e-07 PASS
Hartree energy 4.244572645000000e+01 4.244572722000000e+01 2.880000000000000e-06 -7.699999997612395e-07 PASS
Exchange energy -3.164498151000000e+01 -3.164498139000000e+01 1.500000000000000e-06 -1.200000028234172e-07 PASS
Correlation energy -2.261698250000000e+00 -2.261698240000000e+00 1.130000000000000e-07 -9.999999939225290e-09 PASS
Kinetic energy 8.861479137000001e+01 8.861479059000000e+01 4.480000000000000e-06 7.800000076940705e-07 PASS
External energy -1.632415147500000e+02 -1.632415143850000e+02 4.830000000000000e-06 -3.649999769095302e-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 6.217234225166000e-02 6.217235811046500e-02 1.110000000000000e-07 -1.585880500531989e-08 PASS
Two-body (vvvv) Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Two-body (cccc) Re 1.278316508612000e+00 1.278316599210000e+00 3.020000000000000e-07 -9.059799999100449e-08 PASS
Two-body (cccc) Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Two-body (vvcc) Re 5.306572078153000e-17 0.000000000000000e+00 1.000000000000000e-08 5.306572078153000e-17 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