Input 23-hybrids.03-Si_pbe0.inp

Commits > Commit 584f61e8603689505e758f366f49c21c2e481def > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 3.470000000000000e-05 0.000000000000000e+00 PASS
Total energy -8.708054779999999e+00 -8.708054040000000e+00 4.000000000000000e-06 -7.399999990553852e-07 PASS
Ion-ion energy -7.857800700000000e+00 -7.857800800000000e+00 3.930000000000000e-06 9.999999939225290e-08 PASS
Eigenvalues sum -2.959116100000000e-01 -2.959116200000000e-01 1.480000000000000e-07 9.999999994736442e-09 PASS
Hartree energy 5.832461100000000e-01 5.832461000000000e-01 2.920000000000000e-06 1.000000005024759e-08 PASS
Kinetic energy 3.130350730000000e+00 3.130350730000000e+00 1.570000000000000e-07 0.000000000000000e+00 PASS
External energy -1.335231510000000e+00 -1.335231510000000e+00 6.680000000000000e-08 0.000000000000000e+00 PASS
k-point 2 (x) 3.333330000000000e-01 3.333330000000000e-01 1.670000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -2.656440000000000e-01 -2.656430000000000e-01 1.330000000000000e-05 -9.999999999732445e-07 PASS
Eigenvalue 2 -4.933700000000000e-02 -4.933700000000000e-02 2.470000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 1.236880000000000e-01 1.236890000000000e-01 6.180000000000000e-06 -9.999999999871223e-07 PASS
Compare to other inputs