Input 14-carbon_dojo_psp8.01-gs.inp

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run foss_cmake: [foss2022a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.561443118200000e+02 -1.561443118200000e+02 7.810000000000000e-08 -2.842170943040401e-14 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -3.863318950000000e+01 -3.863318950000000e+01 1.930000000000000e-06 0.000000000000000e+00 PASS
Hartree energy 1.205215349100000e+02 1.205215349100000e+02 6.030000000000000e-08 0.000000000000000e+00 PASS
Int[n*v_xc] -5.368035347000000e+01 -5.368035347000000e+01 2.680000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -4.739974037000000e+01 -4.739974037000000e+01 2.370000000000000e-07 -7.105427357601002e-15 PASS
Correlation energy -3.270200520000000e+00 -3.270200520000000e+00 1.640000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 9.127826898000001e+01 9.127826897999999e+01 4.560000000000000e-07 1.421085471520200e-14 PASS
External energy -3.172741738700000e+02 -3.172741738700000e+02 1.590000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1up] -1.465031700000000e+01 -1.465031700000000e+01 7.330000000000000e-07 0.000000000000000e+00 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [1dn] -1.170858600000000e+01 -1.170858600000000e+01 5.850000000000000e-06 0.000000000000000e+00 PASS
Occupation [1dn] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2up] -6.137143000000000e+00 -6.137143000000000e+00 3.070000000000000e-05 0.000000000000000e+00 PASS
Occupation [2up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [2dn] -3.481130000000000e+00 -3.481130000000000e+00 1.740000000000000e-04 4.440892098500626e-16 PASS
Occupation [2dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [3up] -6.137143000000000e+00 -6.137143000000000e+00 3.070000000000000e-05 0.000000000000000e+00 PASS
Occupation [3up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [3dn] -3.481130000000000e+00 -3.481130000000000e+00 1.740000000000000e-04 4.440892098500626e-16 PASS
Occupation [3dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [4up] -6.137143000000000e+00 -6.137143000000000e+00 3.070000000000000e-05 0.000000000000000e+00 PASS
Occupation [4up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4dn] -3.481130000000000e+00 -3.481130000000000e+00 1.740000000000000e-04 4.440892098500626e-16 PASS
Occupation [4dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs