Input 08-vdw_ts.01-gs.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_serial_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.874878069000000e+01 -2.874878069000000e+01 1.440000000000000e-07 -3.552713678800501e-15 PASS
Ion-ion energy 2.663589006000000e+01 2.663589006000000e+01 1.330000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -7.568394760000000e+00 -7.568394760000000e+00 3.780000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 5.016729092000000e+01 5.016729092000000e+01 2.510000000000000e-10 0.000000000000000e+00 PASS
Int[n*v_xc] -9.955927429999999e+00 -9.955927429999999e+00 4.980000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -6.711475570000000e+00 -6.711475569999999e+00 3.360000000000000e-07 -8.881784197001252e-16 PASS
Correlation energy -8.927826700000000e-01 -8.927826700000000e-01 4.460000000000000e-07 0.000000000000000e+00 PASS
van der Waals energy -6.542600000000000e-04 -6.542599999999999e-04 3.270000000000000e-07 -1.084202172485504e-19 PASS
Kinetic energy 2.076913295000000e+01 2.076913295000000e+01 1.040000000000000e-07 0.000000000000000e+00 PASS
External energy -1.187161827100000e+02 -1.187161827100000e+02 5.940000000000000e-08 1.421085471520200e-14 PASS
Non-local energy -7.422788810000000e+00 -7.422788809999999e+00 3.710000000000000e-07 -8.881784197001252e-16 PASS
Eigenvalue 1 up -9.313650000000000e-01 -9.313650000000000e-01 4.660000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 up -7.507460000000000e-01 -7.507460000000000e-01 3.750000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 up -4.910020000000000e-01 -4.910020000000000e-01 2.460000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 up -4.042370000000000e-01 -4.042370000000000e-01 2.020000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 up -4.026280000000000e-01 -4.026280000000000e-01 2.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 6 up -3.327950000000000e-01 -3.327950000000000e-01 1.660000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 7 up -2.661850000000000e-01 -2.661850000000000e-01 1.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 up -2.052390000000000e-01 -2.052390000000000e-01 1.030000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs