Input 09-basis_from_states.01-lda.inp

Commits > Commit b15abc005d0b5301cd748c91bbd98ee634ebaa25 > 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 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.928513107000000e+01 -3.928513107000000e+01 1.960000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -2.249518607000000e+01 -2.249518607000000e+01 1.120000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -6.586052850000000e+00 -6.586052850000001e+00 3.290000000000000e-07 8.881784197001252e-16 PASS
Hartree energy 1.212934033000000e+01 1.212934033000000e+01 6.060000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -5.568217680000000e+00 -5.568217680000000e+00 2.780000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -5.664856400000000e-01 -5.664856400000000e-01 2.830000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.663344599000000e+01 3.663344599000000e+01 3.660000000000000e-13 0.000000000000000e+00 PASS
External energy -5.941802846000000e+01 -5.941802846000000e+01 2.970000000000000e-07 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 -1.107092000000000e+00 -1.107092000000000e+00 5.540000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 2 -1.107092000000000e+00 -1.107092000000000e+00 5.540000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 4 -2.702620000000000e-01 -2.702620000000000e-01 1.350000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 5.970259999999999e-01 5.970259999999999e-01 2.990000000000000e-14 0.000000000000000e+00 PASS
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