Input 18-TiO2.01-gs.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2022a_ppc

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 -1.848012663100000e+02 -1.848012686600000e+02 5.000000000000000e-06 2.349999988382478e-06 PASS
Ion-ion energy -1.187135925100000e+02 -1.187135925100000e+02 5.940000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -2.792152748000000e+01 -2.792153118000000e+01 4.070000000000000e-06 3.699999997053283e-06 PASS
Hartree energy 4.244572598000000e+01 4.244572722000000e+01 2.880000000000000e-06 -1.240000003122077e-06 PASS
Exchange energy -3.164497992000000e+01 -3.164498139000000e+01 1.500000000000000e-06 1.469999997283367e-06 PASS
Correlation energy -2.261698310000000e+00 -2.261698240000000e+00 1.130000000000000e-07 -7.000000001866624e-08 PASS
Kinetic energy 8.861478667000000e+01 8.861479059000000e+01 4.480000000000000e-06 -3.919999997492596e-06 PASS
External energy -1.632415111100000e+02 -1.632415143850000e+02 4.830000000000000e-06 3.275000011626616e-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 6.217224746350000e-02 6.217235811046500e-02 1.110000000000000e-07 -1.106469650000164e-07 PASS
Two-body (vvvv) Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Two-body (cccc) Re 1.278316292331000e+00 1.278316599210000e+00 3.450000000000000e-07 -3.068789999893795e-07 PASS
Two-body (cccc) Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Two-body (vvcc) Re 2.774794468989000e-16 0.000000000000000e+00 1.000000000000000e-08 2.774794468989000e-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 -2.028989000000000e+00 -2.028988000000000e+00 1.010000000000000e-05 -1.000000000139778e-06 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