Input 10-helium_upf.01-gs_nofilter.inp

Commits > Commit 15b914f6cf8a906b04634cf1151edac44a3f54fa > Run spack_foss-2023a_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.870618740000000e+00 -2.870618760000000e+00 1.440000000000000e-07 2.000000032253979e-08 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.156966550000000e+00 -1.156966580000000e+00 5.780000000000000e-08 3.000000003972048e-08 PASS
Hartree energy 2.003281340000000e+00 2.003281330000000e+00 1.000000000000000e-07 9.999999939225290e-09 PASS
Int[n*v_xc] -1.319798090000000e+00 -1.319798080000000e+00 6.600000000000000e-08 -9.999999939225290e-09 PASS
Exchange energy -9.841756100000000e-01 -9.841756100000000e-01 4.920000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.599332000000000e-02 -4.599332000000000e-02 2.300000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 2.569376830000000e+00 2.569376830000000e+00 1.280000000000000e-07 0.000000000000000e+00 PASS
External energy -6.413107960000000e+00 -6.413107950000000e+00 3.210000000000000e-07 -9.999999939225290e-09 PASS
Eigenvalue 1 -5.784830000000000e-01 -5.784830000000000e-01 2.890000000000000e-05 0.000000000000000e+00 PASS
z 2.000000000000000e+00 2.000000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
z valence 2.000000000000000e+00 2.000000000000000e+00 2.000000000000000e-02 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 -5.418942590000000e+00 -5.418942590000000e+00 2.710000000000000e-07 0.000000000000000e+00 PASS
potential r 50 1.008076200000000e-02 1.008076200000000e-02 5.040000000000000e-09 0.000000000000000e+00 PASS
potential value 50 -5.418775880000000e+00 -5.418775880000000e+00 2.710000000000000e-07 0.000000000000000e+00 PASS
potential r 100 3.414524000000000e-02 3.414524000000000e-02 1.710000000000000e-07 0.000000000000000e+00 PASS
potential value 100 -5.416431190000000e+00 -5.416431190000000e+00 2.710000000000000e-07 0.000000000000000e+00 PASS
potential r 200 3.917452960000000e-01 3.917452960000000e-01 1.960000000000000e-08 0.000000000000000e+00 PASS
potential value 200 -4.101209020000000e+00 -4.101209020000000e+00 2.050000000000000e-07 0.000000000000000e+00 PASS
potential r 300 4.494458880000000e+00 4.494458880000000e+00 2.250000000000000e-07 0.000000000000000e+00 PASS
potential value 300 -4.767852780000000e-13 -4.767852780000000e-13 2.380000000000000e-20 0.000000000000000e+00 PASS
potential r 416 7.619014690000000e+01 7.619014690000000e+01 3.810000000000000e-06 0.000000000000000e+00 PASS
potential value 416 1.121325250000000e-14 1.121325250000000e-14 5.610000000000000e-22 0.000000000000000e+00 PASS
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