Input 18-Bi_pseudodojo_fr.01-gs.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run spack_foss-2022a_serial_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 -8.158835003999999e+01 -1.561430137700000e+02 7.810000000000000e-08 7.455466373000002e+01 FAIL
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.150402631000000e+01 -3.863362481000000e+01 1.930000000000000e-07 2.712959850000000e+01 FAIL
Hartree energy 6.122738748000000e+01 1.205197287800000e+02 6.030000000000000e-08 -5.929234130000001e+01 FAIL
Int[n*v_xc] -1.230937731000000e+01 -5.367948343000000e+01 2.680000000000000e-07 4.137010612000000e+01 FAIL
Exchange energy -1.938297424000000e+01 -4.739893224999999e+01 2.370000000000000e-07 2.801595800999999e+01 FAIL
Correlation energy -1.783339330000000e+00 -3.270211360000000e+00 1.640000000000000e-07 1.486872030000000e+00 FAIL
Kinetic energy 3.886932991000000e+01 9.127189713500000e+01 5.500000000000000e-09 -5.240256722500001e+01 FAIL
External energy -1.605187082200000e+02 -3.172654972600000e+02 1.590000000000000e-07 1.567467890400000e+02 FAIL
Eigenvalue [1] -1.055591000000000e+00 -1.465076300000000e+01 7.330000000000000e-06 1.359517200000000e+01 FAIL
Eigenvalue [2] -1.055591000000000e+00 -6.136905000000000e+00 5.850000000000000e-06 5.081314000000001e+00 FAIL
Eigenvalue [5] -9.463230000000000e-01 -6.136905000000000e+00 1.740000000000000e-05 5.190582000000001e+00 FAIL
Eigenvalue [6] -9.463230000000000e-01 -6.136905000000000e+00 1.740000000000000e-05 5.190582000000001e+00 FAIL
Eigenvalue [11] -5.365710000000000e-01 -1.465076300000000e+01 7.330000000000000e-06 1.411419200000000e+01 FAIL
Eigenvalue [12] -5.365710000000000e-01 -6.136905000000000e+00 5.850000000000000e-06 5.600334000000000e+00 FAIL
Eigenvalue [13] -2.268000000000000e-01 -6.136905000000000e+00 1.740000000000000e-05 5.910105000000001e+00 FAIL
Eigenvalue [14] -2.268000000000000e-01 -6.136905000000000e+00 1.740000000000000e-05 5.910105000000001e+00 FAIL
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