Input 11-isotopes.02-tritium.inp

Commits > Commit bae4500c7a0d1ba65b012093daf21b2d064fac81 > Run spack_foss-2022a_mpi_min

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Total energy -4.573512400000000e-01 -4.573499200000000e-01 1.500000000000000e-06 -1.319999999971344e-06 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.326364800000000e-01 -2.326352000000000e-01 1.420000000000000e-06 -1.280000000020154e-06 PASS
Hartree energy 2.953928000000000e-01 2.953923500000000e-01 5.280000000000000e-07 4.499999999851845e-07 PASS
Int[n*v_xc] -3.258839700000000e-01 -3.258820000000000e-01 1.630000000000000e-05 -1.970000000017791e-06 PASS
Exchange energy -2.406026300000000e-01 -2.406008400000000e-01 2.000000000000000e-06 -1.790000000001513e-06 PASS
Correlation energy -1.460329000000000e-02 -1.460338000000000e-02 9.350000000000000e-08 8.999999999946551e-08 PASS
Kinetic energy 4.515463000000000e-01 4.515376700000000e-01 9.639999999999999e-06 8.630000000009463e-06 PASS
External energy -9.490788800000000e-01 -9.490701100000000e-01 9.850000000000001e-06 -8.769999999991285e-06 PASS
Eigenvalue 1 -2.326360000000000e-01 -2.326360000000000e-01 1.160000000000000e-05 0.000000000000000e+00 PASS
mass 5.497920000000000e+03 5.497920000000000e+03 2.750000000000000e-01 0.000000000000000e+00 PASS
z 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
z valence 1.000000000000000e+00 1.000000000000000e+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 -1.000000000000000e+00 -1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
kbc 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
rcmax 1.570000000000000e+00 1.570000000000000e+00 7.850000000000000e-02 0.000000000000000e+00 PASS
potential r 2 1.000000000000000e-02 1.000000000000000e-02 5.000000000000000e-02 0.000000000000000e+00 PASS
potential value 2 -2.734741680000000e+00 -2.734741680000000e+00 1.370000000000000e-07 0.000000000000000e+00 PASS
potential r 50 4.900000000000000e-01 4.900000000000000e-01 2.450000000000000e-01 0.000000000000000e+00 PASS
potential value 50 -9.549940080000000e-01 -9.549940080000000e-01 4.770000000000000e-08 0.000000000000000e+00 PASS
potential r 100 9.900000000000000e-01 9.900000000000000e-01 4.950000000000000e-01 0.000000000000000e+00 PASS
potential value 100 -1.151046400000000e-01 -1.151046800000000e-01 5.760000000000000e-08 4.000000000670134e-08 PASS
potential r 200 1.990000000000000e+00 1.990000000000000e+00 9.950000000000001e-02 0.000000000000000e+00 PASS
potential value 200 -1.535092810000000e-03 -1.535095000000000e-03 7.680000000000000e-09 2.189999999922809e-09 PASS
potential r 300 2.990000000000000e+00 2.990000000000000e+00 1.490000000000000e-01 0.000000000000000e+00 PASS
potential value 300 1.365802150000000e-05 1.365802150000000e-05 6.830000000000000e-13 0.000000000000000e+00 PASS
potential r 400 3.990000000000000e+00 3.990000000000000e+00 2.000000000000000e-01 0.000000000000000e+00 PASS
potential value 400 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
projector r 2 1.000000000000000e-02 1.000000000000000e-02 5.000000000000000e-02 0.000000000000000e+00 PASS
projector value 2 -2.952988610000000e+00 -2.952988610000000e+00 1.480000000000000e-14 0.000000000000000e+00 PASS
projector value 2 -1.027671770000000e+01 -1.027671770000000e+01 5.140000000000000e-07 0.000000000000000e+00 PASS
projector r 50 4.900000000000000e-01 4.900000000000000e-01 2.450000000000000e-01 0.000000000000000e+00 PASS
projector value 50 2.344489380000000e-01 2.344489380000000e-01 1.170000000000000e-08 0.000000000000000e+00 PASS
projector value 50 -2.077307220000000e+00 -2.077307220000000e+00 1.040000000000000e-14 0.000000000000000e+00 PASS
projector r 100 9.900000000000000e-01 9.900000000000000e-01 4.950000000000000e-01 0.000000000000000e+00 PASS
projector value 100 -3.552949670000000e-02 -3.552949670000000e-02 1.780000000000000e-09 0.000000000000000e+00 PASS
projector value 100 1.383008550000000e-01 1.383008550000000e-01 6.920000000000000e-09 0.000000000000000e+00 PASS
projector r 200 1.990000000000000e+00 1.990000000000000e+00 9.950000000000001e-02 0.000000000000000e+00 PASS
projector value 200 -9.451944520000000e-06 -9.451944520000000e-06 4.730000000000000e-13 0.000000000000000e+00 PASS
projector value 200 -6.668730130000000e-07 -6.668730130000000e-07 3.330000000000000e-14 0.000000000000000e+00 PASS
projector r 300 2.990000000000000e+00 2.990000000000000e+00 1.490000000000000e-01 0.000000000000000e+00 PASS
projector value 300 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
projector value 300 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
projector r 400 3.990000000000000e+00 3.990000000000000e+00 2.000000000000000e-01 0.000000000000000e+00 PASS
projector value 400 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
projector value 400 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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