Input 18-TiO2.01-gs.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2022a_cuda_mpi_omp

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 -1.848012714100000e+02 -1.848012686600000e+02 5.000000000000000e-06 -2.750000021478627e-06 PASS
Ion-ion energy -1.187135925100000e+02 -1.187135925100000e+02 5.940000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -2.792153259000000e+01 -2.792153118000000e+01 4.070000000000000e-06 -1.410000002977085e-06 PASS
Hartree energy 4.244572648000000e+01 4.244572722000000e+01 2.880000000000000e-06 -7.400000043844557e-07 PASS
Exchange energy -3.164498250000000e+01 -3.164498139000000e+01 1.500000000000000e-06 -1.110000003023970e-06 PASS
Correlation energy -2.261698210000000e+00 -2.261698240000000e+00 1.130000000000000e-07 2.999999981767587e-08 PASS
Kinetic energy 8.861479396999999e+01 8.861479059000000e+01 4.480000000000000e-06 3.379999995445360e-06 PASS
External energy -1.632415164300000e+02 -1.632415143850000e+02 4.830000000000000e-06 -2.044999973804806e-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 6.217238419364000e-02 6.217235811046500e-02 1.110000000000000e-07 2.608317499486201e-08 PASS
Two-body (vvvv) Im 1.942512446482000e-18 0.000000000000000e+00 1.000000000000000e-04 1.942512446482000e-18 PASS
Two-body (cccc) Re 1.278316823104000e+00 1.278316599210000e+00 3.450000000000000e-07 2.238940000065526e-07 PASS
Two-body (cccc) Im 1.809636507666000e-19 0.000000000000000e+00 1.000000000000000e-08 1.809636507666000e-19 PASS
Two-body (vvcc) Re 2.841355080906000e-16 0.000000000000000e+00 1.000000000000000e-08 2.841355080906000e-16 PASS
Two-body (vvcc) Re -4.898579841085000e-20 0.000000000000000e+00 1.000000000000000e-08 -4.898579841085000e-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 -2.028988000000000e+00 -2.028988000000000e+00 1.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -2.019958000000000e+00 -2.019958000000000e+00 1.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -1.174860000000000e+00 -1.174860000000000e+00 5.870000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 5 -1.166665000000000e+00 -1.166665000000000e+00 5.830000000000000e-06 0.000000000000000e+00 PASS
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