Input 18-TiO2.02-gs_kerker.inp

Commits > Commit 61d12a07bb2f18211cbe349e5d87c7e10e0bf297 > Run foss_cmake: [foss2022a-mpi, foss-full-mpi]

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 -1.840216667600000e+02 -1.840216667200000e+02 1.100000000000000e-07 -3.999997488790541e-08 PASS
Ion-ion energy -1.187135925100000e+02 -1.187135925100000e+02 1.190000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum -2.796739893000000e+01 -2.796739887000000e+01 1.760000000000000e-07 -6.000000141170858e-08 PASS
Hartree energy 4.172762509000000e+01 4.172762507000000e+01 2.090000000000000e-07 1.999999454938006e-08 PASS
Exchange energy -3.132403024000000e+01 -3.132403024000000e+01 1.570000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -2.266897770000000e+00 -2.266897770000000e+00 1.130000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 8.655732750999999e+01 8.655732751000001e+01 4.330000000000000e-07 -1.421085471520200e-14 PASS
External energy -1.600020996100000e+02 -1.600000000000000e+02 8.000000000000000e+01 -2.099609999987706e-03 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 -2.003791000000000e+00 -2.003791000000000e+00 1.000000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -1.994046000000000e+00 -1.994046000000000e+00 9.969999999999999e-06 0.000000000000000e+00 PASS
Eigenvalue 4 -1.213804000000000e+00 -1.213804000000000e+00 6.070000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 5 -1.208434000000000e+00 -1.208434000000000e+00 6.040000000000000e-06 0.000000000000000e+00 PASS
Direct gap 5.240000000000000e-02 5.240000000000000e-02 5.060000000000000e-17 0.000000000000000e+00 PASS
Indirect gap 2.040000000000000e-02 2.040000000000000e-02 1.020000000000000e-03 0.000000000000000e+00 PASS
Compare to other inputs