Input 18-TiO2.01-gs.inp

Commits > Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a > Run intel_mpi_omp_autotools: [intel2022a-mpi]

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 -1.848031283600000e+02 -1.848031270800000e+02 1.570000000000000e-06 -1.279999992220837e-06 PASS
Ion-ion energy -1.187135925100000e+02 -1.187135925100000e+02 5.940000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -2.792210097000000e+01 -2.792210072000000e+01 3.360000000000000e-07 -2.499999993688107e-07 PASS
Hartree energy 4.244778785000000e+01 4.244778686000000e+01 1.190000000000000e-06 9.899999966478390e-07 PASS
Exchange energy -3.164526571000000e+01 -3.164526590000000e+01 1.580000000000000e-06 1.900000015098158e-07 PASS
Correlation energy -2.261704820000000e+00 -2.261704820000000e+00 1.130000000000000e-07 4.440892098500626e-16 PASS
Kinetic energy 8.862086229000001e+01 8.862086218000000e+01 5.060000000000000e-07 1.100000019960135e-07 PASS
External energy -1.632512140100000e+02 -1.632512125600000e+02 1.960000000000000e-06 -1.450000013392128e-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 6.217578323095000e-02 6.217581449822000e-02 3.730000000000000e-08 -3.126726999536089e-08 PASS
Two-body (vvvv) Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Two-body (cccc) Re 1.278353156381000e+00 1.278353329882000e+00 2.440000000000000e-07 -1.735010000114556e-07 PASS
Two-body (cccc) Im 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Two-body (vvcc) Re -4.923015120561000e-14 0.000000000000000e+00 1.000000000000000e-08 -4.923015120561000e-14 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 -1.174901000000000e+00 -1.174900000000000e+00 5.870000000000000e-04 -9.999999999177334e-07 PASS
Eigenvalue 5 -1.166678000000000e+00 -1.166679000000000e+00 5.830000000000000e-06 9.999999999177334e-07 PASS
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