Input 10-helium_upf.02-gs_filter_ts.inp

Commits > Commit 1f10c93c74388b17aea6526c581521be8cd6aa14 > Run spack_foss-2022a_mpi_min

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 -7.180912160000000e+00 -7.180912160000000e+00 3.590000000000000e-07 0.000000000000000e+00 PASS
potential r 50 1.008076200000000e-02 1.008076200000000e-02 5.040000000000000e-09 0.000000000000000e+00 PASS
potential value 50 -7.178775740000000e+00 -7.178775740000000e+00 3.590000000000000e-07 0.000000000000000e+00 PASS
potential r 100 3.414524000000000e-02 3.414524000000000e-02 1.710000000000000e-07 0.000000000000000e+00 PASS
potential value 100 -7.149466260000000e+00 -7.149466260000001e+00 3.570000000000000e-07 8.881784197001252e-16 PASS
potential r 200 3.917452960000000e-01 3.917452960000000e-01 1.960000000000000e-08 0.000000000000000e+00 PASS
potential value 200 -3.830646200000000e+00 -3.830646200000000e+00 1.920000000000000e-06 4.440892098500626e-16 PASS
potential r 300 4.494458880000000e+00 4.494458880000000e+00 2.250000000000000e-07 0.000000000000000e+00 PASS
potential value 300 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
potential r 416 7.619014690000000e+01 7.619014690000000e+01 3.810000000000000e-06 0.000000000000000e+00 PASS
potential value 416 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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