Input 13-U235.01-gs.inp

Commits > Commit c2137da3c7eed40c7b1d2dc83d2ec8c4c87fbf0f > Run foss-cmake-zen4: [foss2023a-mpi, foss-min-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 -5.332625041000000e+01 -5.332625041000000e+01 2.670000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.900363607000000e+01 -1.900363607000000e+01 9.500000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 3.596497939000000e+01 3.596497939000000e+01 1.800000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -7.112027090000000e+00 -7.112027170000000e+00 3.560000000000000e-07 8.000000040198074e-08 PASS
Exchange energy -5.050646920000000e+00 -5.050646970000000e+00 2.530000000000000e-07 4.999999969612645e-08 PASS
Correlation energy -4.190151100000000e-01 -4.190151100000000e-01 2.100000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 2.170440583000000e+01 2.170440583000000e+01 1.090000000000000e-07 -3.552713678800501e-15 PASS
External energy -1.055259729800000e+02 -1.055259729800000e+02 5.280000000000000e-08 -1.421085471520200e-14 PASS
Eigenvalue 1 -7.051019000000000e+00 -7.051018999999999e+00 3.530000000000000e-05 -8.881784197001252e-16 PASS
Eigenvalue 1 -6.552430000000000e-01 -6.552430000000000e-01 3.280000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -6.552430000000000e-01 -6.552430000000000e-01 3.280000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -6.552430000000000e-01 -6.552420000000000e-01 3.280000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue 1 -3.601690000000000e-01 -3.601690000000000e-01 1.800000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -1.249020000000000e-01 -1.249020000000000e-01 6.250000000000000e-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 -7.214386730000000e-05 -7.214386730000000e-05 3.610000000000000e-12 0.000000000000000e+00 PASS
potential r 50 4.900000000000000e-01 4.900000000000000e-01 4.900000000000000e-03 0.000000000000000e+00 PASS
potential value 50 -4.783602890000000e+00 -4.783602890000000e+00 2.390000000000000e-07 0.000000000000000e+00 PASS
potential r 100 9.900000000000000e-01 9.900000000000000e-01 9.900000000000001e-03 0.000000000000000e+00 PASS
potential value 100 -4.981363170000000e+00 -4.981363170000000e+00 2.490000000000000e-07 0.000000000000000e+00 PASS
potential r 200 1.990000000000000e+00 1.990000000000000e+00 9.950000000000001e-02 0.000000000000000e+00 PASS
potential value 200 -2.061775200000000e-01 -2.061775200000000e-01 1.030000000000000e-07 0.000000000000000e+00 PASS
potential r 300 2.990000000000000e+00 2.990000000000000e+00 1.500000000000000e-01 0.000000000000000e+00 PASS
potential value 300 -3.777266420000000e-04 -3.777266420000000e-04 1.890000000000000e-11 5.421010862427522e-20 PASS
potential r 400 3.990000000000000e+00 3.990000000000000e+00 2.000000000000000e-01 0.000000000000000e+00 PASS
potential value 400 2.929765290000000e-03 2.929765290000000e-03 1.460000000000000e-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
Compare to other inputs