Input 18-TiO2.01-gs.inp

Commits > Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 > Run cuda-serial: [foss2022a-cuda-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 -1.848031284900000e+02 -1.848031270800000e+02 1.570000000000000e-06 -1.410000010082513e-06 PASS
Ion-ion energy -1.187135925100000e+02 -1.187135925100000e+02 5.940000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -2.792210101000000e+01 -2.792210072000000e+01 3.360000000000000e-07 -2.899999991257118e-07 PASS
Hartree energy 4.244778794000000e+01 4.244778686000000e+01 1.190000000000000e-06 1.079999996989045e-06 PASS
Exchange energy -3.164526570000000e+01 -3.164526590000000e+01 1.580000000000000e-06 2.000000023372195e-07 PASS
Correlation energy -2.261704820000000e+00 -2.261704820000000e+00 1.130000000000000e-07 4.440892098500626e-16 PASS
Kinetic energy 8.862086236000000e+01 8.862086204000001e+01 4.430000000000000e-07 3.199999980552093e-07 PASS
External energy -1.632512141700000e+02 -1.632512125600000e+02 1.960000000000000e-06 -1.609999998208878e-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 6.217578064050000e-02 6.217581449822000e-02 4.310000000000000e-08 -3.385771999570020e-08 PASS
Two-body (vvvv) Im 2.206719023738000e-18 0.000000000000000e+00 1.000000000000000e-04 2.206719023738000e-18 PASS
Two-body (cccc) Re 1.278353111777000e+00 1.278353329882000e+00 2.440000000000000e-07 -2.181050000604756e-07 PASS
Two-body (cccc) Im 1.112584940303000e-18 0.000000000000000e+00 1.000000000000000e-08 1.112584940303000e-18 PASS
Two-body (vvcc) Re -1.857303779328000e-16 0.000000000000000e+00 1.000000000000000e-08 -1.857303779328000e-16 PASS
Two-body (vvcc) Re -1.143513090740000e-20 0.000000000000000e+00 1.000000000000000e-08 -1.143513090740000e-20 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
Compare to other inputs