Input 18-TiO2.02-gs_kerker.inp

Commits > Commit 85779d3dd9ec6e18544835020e079bae8c405b87 > Run spack_foss-2023a_serial_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 5.830000000000000e-06 0.000000000000000e+00 PASS
Total k-points 8.000000000000000e+00 8.000000000000000e+00 5.830000000000000e-06 0.000000000000000e+00 PASS
Reduced k-points 6.000000000000000e+00 6.000000000000000e+00 5.830000000000000e-06 0.000000000000000e+00 PASS
Space group 1.360000000000000e+02 1.360000000000000e+02 5.830000000000000e-06 0.000000000000000e+00 PASS
No. of symmetries 8.000000000000000e+00 8.000000000000000e+00 5.830000000000000e-06 0.000000000000000e+00 PASS
Total energy -1.840251576800000e+02 -1.840251507400000e+02 2.910000000000000e-05 -6.939999991573131e-06 PASS
Ion-ion energy -1.187135925100000e+02 -1.187135925100000e+02 1.190000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum -2.796904252000000e+01 -2.796903590000000e+01 1.110000000000000e-05 -6.619999997070636e-06 PASS
Hartree energy 4.172936857000000e+01 4.172936816000000e+01 1.910000000000000e-05 4.099999983964153e-07 PASS
Exchange energy -3.132496937000000e+01 -3.132496871000000e+01 9.870000000000000e-06 -6.600000013179397e-07 PASS
Correlation energy -2.266896490000000e+00 -2.266896520000000e+00 5.390000000000000e-07 2.999999981767587e-08 PASS
Kinetic energy 8.656109083000000e+01 8.656108048999999e+01 1.620000000000000e-05 1.034000000288415e-05 PASS
External energy -1.600101594600000e+02 -1.600101476300000e+02 2.150000000000000e-05 -1.183000000537504e-05 PASS
k-point 1 (x) 0.000000000000000e+00 0.000000000000000e+00 7.700000000000001e-06 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 7.700000000000001e-06 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 7.700000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 1 -2.003844000000000e+00 -2.003844000000000e+00 1.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -1.994088000000000e+00 -1.994088000000000e+00 1.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -1.213859000000000e+00 -1.213859000000000e+00 5.870000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 5 -1.208490000000000e+00 -1.208490000000000e+00 5.830000000000000e-06 0.000000000000000e+00 PASS
Direct gap 5.240000000000000e-02 5.240000000000000e-02 5.060000000000000e-17 0.000000000000000e+00 PASS
Indirect gap 2.050000000000000e-02 2.050000000000000e-02 5.060000000000000e-17 0.000000000000000e+00 PASS
Compare to other inputs