Input 05-forces.01-Na2.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2023a_mpi_min

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.560960400000000e-01 -3.560960400000000e-01 1.780000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 1.666666700000000e-01 1.666666700000000e-01 8.330000000000001e-09 0.000000000000000e+00 PASS
Eigenvalues sum -1.819237100000000e-01 -1.819237100000000e-01 9.099999999999999e-08 0.000000000000000e+00 PASS
Hartree energy 4.632551500000000e-01 4.632551500000000e-01 2.320000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.035419000000000e-01 -2.035419000000000e-01 1.020000000000000e-06 0.000000000000000e+00 PASS
Correlation energy -5.908784000000000e-02 -5.908784000000000e-02 2.950000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.846164600000000e-01 1.846164600000000e-01 9.230000000000000e-08 0.000000000000000e+00 PASS
External energy -9.444523400000000e-01 -9.444523400000000e-01 4.720000000000000e-07 0.000000000000000e+00 PASS
Hubbard energy 3.644779000000000e-02 3.644779000000000e-02 1.820000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 -9.096200000000000e-02 -9.096200000000000e-02 4.550000000000000e-05 0.000000000000000e+00 PASS
Max abs force 8.582950050000000e-03 8.582950050000000e-03 4.290000000000000e-10 0.000000000000000e+00 PASS
Total force -2.341876690000000e-16 -1.517883040000000e-16 2.950000000000000e-16 -8.239936499999998e-17 PASS
Force Ion-ion -2.777777780000000e-02 -2.777777780000000e-02 1.390000000000000e-09 0.000000000000000e+00 PASS
Force Local 3.556155520000000e-02 3.556155520000000e-02 3.560000000000000e-16 -6.938893903907228e-18 PASS
Force Hubbard 7.991740220000000e-04 7.991740220000000e-04 4.000000000000000e-11 0.000000000000000e+00 PASS
Force SCF -1.351363670000000e-09 -1.351363635000000e-09 1.260000000000000e-16 -3.500000005251603e-17 PASS
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