Input 14-carbon_dojo_psp8.01-gs.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > 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 energy -1.561430137700000e+02 -1.561430137700000e+02 7.810000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -3.863362481000000e+01 -3.863362481000000e+01 1.930000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 1.205197287800000e+02 1.205197287800000e+02 6.030000000000000e-08 -1.421085471520200e-14 PASS
Int[n*v_xc] -5.367948343000000e+01 -5.367948343000000e+01 2.680000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -4.739893225000000e+01 -4.739893224999999e+01 2.370000000000000e-07 -7.105427357601002e-15 PASS
Correlation energy -3.270211360000000e+00 -3.270211360000000e+00 1.640000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 9.127189713000000e+01 9.127189713500000e+01 5.500000000000000e-09 -5.000003966415534e-09 PASS
External energy -3.172654972600000e+02 -3.172654972600000e+02 1.590000000000000e-07 -5.684341886080801e-14 PASS
Eigenvalue [1up] -1.465076300000000e+01 -1.465076300000000e+01 7.330000000000000e-06 0.000000000000000e+00 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [1dn] -1.170905300000000e+01 -1.170905300000000e+01 5.850000000000000e-06 -1.776356839400250e-15 PASS
Occupation [1dn] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2up] -6.136905000000000e+00 -6.136905000000000e+00 3.070000000000000e-05 8.881784197001252e-16 PASS
Occupation [2up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [2dn] -3.480993000000000e+00 -3.480993000000000e+00 1.740000000000000e-05 0.000000000000000e+00 PASS
Occupation [2dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [3up] -6.136905000000000e+00 -6.136905000000000e+00 3.070000000000000e-05 8.881784197001252e-16 PASS
Occupation [3up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [3dn] -3.480993000000000e+00 -3.480993000000000e+00 1.740000000000000e-05 0.000000000000000e+00 PASS
Occupation [3dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [4up] -6.136905000000000e+00 -6.136905000000000e+00 3.070000000000000e-05 8.881784197001252e-16 PASS
Occupation [4up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4dn] -3.480993000000000e+00 -3.480993000000000e+00 1.740000000000000e-05 0.000000000000000e+00 PASS
Occupation [4dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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