Input 10-helium_upf.02-gs_filter_ts.inp

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run foss_ppc_autotools: [foss2022a-serial]

Matches

Name Value Reference Precision Difference Status
Total energy -2.895838060000000e+00 -2.895838060000000e+00 1.450000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.162883380000000e+00 -1.162883380000000e+00 5.810000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 2.025381360000000e+00 2.025381360000000e+00 1.010000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -1.334488480000000e+00 -1.334488480000000e+00 6.670000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -9.968507300000000e-01 -9.968507300000000e-01 4.980000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.521107000000000e-02 -4.521107000000000e-02 2.260000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 2.652051540000000e+00 2.652051540000000e+00 1.330000000000000e-07 0.000000000000000e+00 PASS
External energy -6.531209040000000e+00 -6.531209040000000e+00 3.270000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 -5.814420000000000e-01 -5.814420000000000e-01 2.910000000000000e-05 0.000000000000000e+00 PASS
z 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
z valence 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
l max 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
l loc 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
kbc 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
rcmax 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
potential r 2 3.125000000000000e-03 3.125000000000000e-03 1.560000000000000e-05 0.000000000000000e+00 PASS
potential value 2 -7.180912230000000e+00 -7.180912160000000e+00 3.590000000000000e-07 -6.999999957457703e-08 PASS
potential r 50 1.008076200000000e-02 1.008076200000000e-02 5.040000000000000e-09 0.000000000000000e+00 PASS
potential value 50 -7.178775810000000e+00 -7.178775740000000e+00 3.590000000000000e-07 -7.000000046275545e-08 PASS
potential r 100 3.414524000000000e-02 3.414524000000000e-02 1.710000000000000e-07 0.000000000000000e+00 PASS
potential value 100 -7.149466330000000e+00 -7.149466260000001e+00 3.570000000000000e-07 -6.999999957457703e-08 PASS
potential r 200 3.917452960000000e-01 3.917452960000000e-01 1.960000000000000e-08 0.000000000000000e+00 PASS
potential value 200 -3.830646180000000e+00 -3.830646200000000e+00 1.920000000000000e-06 2.000000032253979e-08 PASS
Compare to other inputs