Input 13-U235.01-gs.inp

Commits > Commit f2d849ada5a655d1f6759e4d19e0c812b266e6fc > 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 -5.326379651000000e+01 -5.326379768000000e+01 1.290000000000000e-06 1.170000004435678e-06 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.894032390000000e+01 -1.894032462000000e+01 7.870000000000000e-07 7.200000027296483e-07 PASS
Hartree energy 3.596580115000000e+01 3.596580156000000e+01 6.050000000000000e-07 -4.100000055018427e-07 PASS
Int[n*v_xc] -7.111976130000000e+00 -7.111976200000000e+00 3.560000000000000e-07 6.999999957457703e-08 PASS
Exchange energy -5.050598570000000e+00 -5.050598600000001e+00 2.530000000000000e-06 3.000000070585429e-08 PASS
Correlation energy -4.190490200000000e-01 -4.190490200000000e-01 2.100000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 2.167454952000000e+01 2.167455003000000e+01 7.480000000000000e-07 -5.099999995650251e-07 PASS
External energy -1.054345010700000e+02 -1.054345019400000e+02 1.270000000000000e-06 8.699999938244218e-07 PASS
Eigenvalue 1 -7.022196000000000e+00 -7.022196500000000e+00 5.500000000000000e-07 4.999999996257998e-07 PASS
Eigenvalue 1 -6.555930000000000e-01 -6.555930000000000e-01 3.280000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -6.555930000000000e-01 -6.555930000000000e-01 3.280000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -6.555930000000000e-01 -6.555930000000000e-01 3.280000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -3.563030000000000e-01 -3.563030000000000e-01 1.780000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -1.248830000000000e-01 -1.248830000000000e-01 6.240000000000000e-06 0.000000000000000e+00 PASS
mass 4.284588700000000e+05 4.284588700000000e+05 2.140000000000000e-01 0.000000000000000e+00 PASS
z 9.200000000000000e+01 9.200000000000000e+01 9.200000000000000e-01 0.000000000000000e+00 PASS
z valence 1.200000000000000e+01 1.200000000000000e+01 1.200000000000000e-01 0.000000000000000e+00 PASS
l max 3.000000000000000e+00 3.000000000000000e+00 3.000000000000000e-02 0.000000000000000e+00 PASS
l loc 3.000000000000000e+00 3.000000000000000e+00 3.000000000000000e-02 0.000000000000000e+00 PASS
kbc 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-02 0.000000000000000e+00 PASS
rcmax 3.480000000000000e+00 3.480000000000000e+00 1.740000000000000e-01 0.000000000000000e+00 PASS
potential r 2 1.000000000000000e-02 1.000000000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
potential value 2 -7.127152340000001e-05 -7.127152340000001e-05 3.560000000000000e-12 0.000000000000000e+00 PASS
potential r 50 4.900000000000000e-01 4.900000000000000e-01 4.900000000000000e-03 0.000000000000000e+00 PASS
potential value 50 -4.738904410000000e+00 -4.738904410000000e+00 2.370000000000000e-07 0.000000000000000e+00 PASS
potential r 100 9.900000000000000e-01 9.900000000000000e-01 9.900000000000001e-03 0.000000000000000e+00 PASS
potential value 100 -4.989735600000000e+00 -4.989735600000000e+00 2.490000000000000e-06 0.000000000000000e+00 PASS
potential r 200 1.990000000000000e+00 1.990000000000000e+00 9.950000000000001e-02 0.000000000000000e+00 PASS
potential value 200 -2.128006800000000e-01 -2.128006800000000e-01 1.060000000000000e-07 0.000000000000000e+00 PASS
potential r 300 2.990000000000000e+00 2.990000000000000e+00 1.500000000000000e-01 0.000000000000000e+00 PASS
potential value 300 -2.243597900000000e-03 -2.243597900000000e-03 1.120000000000000e-16 0.000000000000000e+00 PASS
potential r 400 3.990000000000000e+00 3.990000000000000e+00 2.000000000000000e-01 0.000000000000000e+00 PASS
potential value 400 2.889848280000000e-03 2.889848280000000e-03 1.440000000000000e-10 0.000000000000000e+00 PASS
projector r 2 1.000000000000000e-02 1.000000000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
projector value 2 8.888205950000000e-01 8.888205950000000e-01 4.440000000000000e-08 0.000000000000000e+00 PASS
projector value 2 5.899280990000000e-02 5.899280990000000e-02 2.950000000000000e-09 0.000000000000000e+00 PASS
projector value 2 7.712246120000000e-04 7.712246120000000e-04 3.860000000000000e-11 0.000000000000000e+00 PASS
projector value 2 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
projector r 50 4.900000000000000e-01 4.900000000000000e-01 4.900000000000000e-03 0.000000000000000e+00 PASS
projector value 50 9.859076320000000e-01 9.859076320000000e-01 4.930000000000000e-08 0.000000000000000e+00 PASS
projector value 50 1.966017940000000e+00 1.966017940000000e+00 9.830000000000000e-08 0.000000000000000e+00 PASS
projector value 50 1.187443410000000e+00 1.187443410000000e+00 5.940000000000000e-08 0.000000000000000e+00 PASS
projector value 50 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
projector r 100 9.900000000000000e-01 9.900000000000000e-01 9.900000000000001e-03 0.000000000000000e+00 PASS
projector value 100 8.050994670000000e-01 8.050994670000000e-01 4.030000000000000e-08 0.000000000000000e+00 PASS
projector value 100 1.028300980000000e+00 1.028300980000000e+00 5.140000000000000e-08 0.000000000000000e+00 PASS
projector value 100 1.197857260000000e+00 1.197857260000000e+00 5.990000000000000e-08 0.000000000000000e+00 PASS
projector value 100 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
projector r 200 1.990000000000000e+00 1.990000000000000e+00 9.950000000000001e-02 0.000000000000000e+00 PASS
projector value 200 3.210697650000000e-01 3.210697650000000e-01 1.610000000000000e-08 0.000000000000000e+00 PASS
projector value 200 6.809112330000000e-04 6.809112330000000e-04 3.400000000000000e-11 0.000000000000000e+00 PASS
projector value 200 4.801616420000000e-02 4.801616420000000e-02 2.400000000000000e-09 0.000000000000000e+00 PASS
projector value 200 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
projector r 300 2.990000000000000e+00 2.990000000000000e+00 1.500000000000000e-01 0.000000000000000e+00 PASS
projector value 300 1.669725820000000e-02 1.669725820000000e-02 8.350000000000000e-16 0.000000000000000e+00 PASS
projector value 300 -5.291495870000000e-04 -5.291495870000000e-04 2.650000000000000e-17 0.000000000000000e+00 PASS
projector value 300 -9.250308380000000e-04 -9.250308380000000e-04 4.630000000000000e-11 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 8.044006610000000e-06 8.044006610000000e-06 4.020000000000000e-13 0.000000000000000e+00 PASS
projector value 400 -1.226666220000000e-04 -1.226666220000000e-04 6.130000000000000e-18 0.000000000000000e+00 PASS
projector value 400 -5.450770210000000e-05 -5.450770210000000e-05 2.730000000000000e-12 0.000000000000000e+00 PASS
projector value 400 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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