Input 18-TiO2.01-gs.inp

Commits > Commit bb686499811dbfe67b92ca3aeb5b2659998636fa > Run spack_foss-2023b_serial

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 -1.848031271000000e+02 -1.848031280000000e+02 1.210000000000000e-06 9.000000034120603e-07 PASS
Ion-ion energy -1.187135925100000e+02 -1.187135925100000e+02 5.940000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -2.792210064000000e+01 -2.792210084000000e+01 2.860000000000000e-07 2.000000023372195e-07 PASS
Hartree energy 4.244778695000000e+01 4.244778760000000e+01 9.680000000000001e-07 -6.499999969378223e-07 PASS
Exchange energy -3.164526584000000e+01 -3.164526574000000e+01 1.580000000000000e-07 -1.000000011686097e-07 PASS
Correlation energy -2.261704810000000e+00 -2.261704820000000e+00 1.130000000000000e-07 1.000000038331450e-08 PASS
Kinetic energy 8.862086194000000e+01 8.862086218000000e+01 5.060000000000000e-07 -2.400000056468343e-07 PASS
External energy -1.632512126300000e+02 -1.632512136200000e+02 1.540000000000000e-06 9.900000179641211e-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 6.217579831167000e-02 6.217578754592500e-02 2.680000000000000e-08 1.076574499686567e-08 PASS
Two-body (vvvv) Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Two-body (cccc) Re 1.278353255409000e+00 1.278353201130000e+00 1.510000000000000e-07 5.427899996135466e-08 PASS
Two-body (cccc) Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Two-body (vvcc) Re 7.723720383012000e-17 0.000000000000000e+00 1.000000000000000e-08 7.723720383012000e-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 -2.029017000000000e+00 -2.029017000000000e+00 1.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -2.019976000000000e+00 -2.019976000000000e+00 1.010000000000000e-05 -4.440892098500626e-16 PASS
Eigenvalue 4 -1.174900000000000e+00 -1.174900000000000e+00 5.870000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 5 -1.166678000000000e+00 -1.166679000000000e+00 5.830000000000000e-06 9.999999999177334e-07 PASS
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