Input 18-mgga.02-br89_oep.inp

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 3.470000000000000e-04 0.000000000000000e+00 PASS
Total energy -6.750572360000000e+00 -6.750539690000000e+00 3.380000000000000e-07 -3.266999999951281e-05 FAIL
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.998641270000000e+00 -2.998637720000000e+00 1.500000000000000e-07 -3.550000000185349e-06 FAIL
Hartree energy 4.641751880000000e+00 4.641713960000001e+00 2.320000000000000e-07 3.791999999958051e-05 FAIL
Int[n*v_xc] -3.071779150000000e+00 -3.071755680000000e+00 1.540000000000000e-07 -2.346999999991439e-05 FAIL
Exchange energy -2.181958360000000e+00 -2.181943680000000e+00 1.090000000000000e-07 -1.468000000004466e-05 FAIL
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 1.084816515000000e+01 1.084805902000000e+01 5.420000000000000e-08 1.061299999989274e-04 FAIL
External energy -2.005850005000000e+01 -2.005837232000000e+01 1.000000000000000e-07 -1.277299999991044e-04 FAIL
Eigenvalue [1] -1.499321000000000e+00 -1.499319000000000e+00 7.500000000000000e-06 -1.999999999835467e-06 PASS
Exchange energy (orbitals) -2.181958000000000e+00 -2.181944000000000e+00 1.090000000000000e-05 -1.399999999973645e-05 FAIL
Exchange energy (virial) -1.043636000000000e+00 -1.043640000000000e+00 5.220000000000000e-05 3.999999999892978e-06 PASS
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