Input 18-Bi_pseudodojo_fr.01-gs.inp

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run foss_mpi_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -8.158830589999999e+01 -8.158830589999999e+01 8.160000000000000e-13 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.150400588000000e+01 -1.150400588000000e+01 5.750000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 6.122736301000000e+01 6.122736301000000e+01 3.060000000000000e-07 -7.105427357601002e-15 PASS
Int[n*v_xc] -1.230937415000000e+01 -1.230937415000000e+01 6.150000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -1.938297203000000e+01 -1.938297203000000e+01 9.690000000000000e-08 0.000000000000000e+00 PASS
Correlation energy -1.783339120000000e+00 -1.783339120000000e+00 8.920000000000000e-08 2.220446049250313e-16 PASS
Kinetic energy 3.886932760000000e+01 3.886932760000000e+01 1.940000000000000e-06 0.000000000000000e+00 PASS
External energy -1.605186838600000e+02 -1.605186838600000e+02 8.030000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue [1] -1.055590000000000e+00 -1.055591000000000e+00 5.280000000000000e-06 9.999999999177334e-07 PASS
Eigenvalue [2] -1.055590000000000e+00 -1.055591000000000e+00 5.280000000000000e-06 9.999999999177334e-07 PASS
Eigenvalue [5] -9.463220000000000e-01 -9.463230000000000e-01 4.730000000000000e-05 1.000000000028756e-06 PASS
Eigenvalue [6] -9.463220000000000e-01 -9.463230000000000e-01 4.730000000000000e-05 1.000000000028756e-06 PASS
Eigenvalue [11] -5.365690000000000e-01 -5.365710000000000e-01 2.680000000000000e-05 2.000000000057511e-06 PASS
Eigenvalue [12] -5.365690000000000e-01 -5.365710000000000e-01 2.680000000000000e-05 2.000000000057511e-06 PASS
Eigenvalue [13] -2.267990000000000e-01 -2.268000000000000e-01 1.130000000000000e-03 1.000000000001000e-06 PASS
Eigenvalue [14] -2.267990000000000e-01 -2.268000000000000e-01 1.130000000000000e-03 1.000000000001000e-06 PASS
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