Input 11-isotopes.02-tritium.inp

Commits > Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Total energy -4.573568800000000e-01 -4.573555200000000e-01 1.500000000000000e-06 -1.360000000005801e-06 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.326393500000000e-01 -2.326380600000000e-01 1.420000000000000e-06 -1.289999999987135e-06 PASS
Hartree energy 2.953963300000000e-01 2.953958500000000e-01 5.280000000000000e-07 4.799999999693938e-07 PASS
Int[n*v_xc] -3.258879700000000e-01 -3.258820000000000e-01 1.630000000000000e-05 -5.970000000021791e-06 PASS
Exchange energy -2.406062000000000e-01 -2.406044000000000e-01 2.000000000000000e-06 -1.799999999996249e-06 PASS
Correlation energy -1.460296000000000e-02 -1.460305000000000e-02 9.900000000000000e-08 9.000000000120023e-08 PASS
Kinetic energy 4.515660000000000e-01 4.515570000000000e-01 2.260000000000000e-05 9.000000000036756e-06 PASS
External energy -9.491045800000000e-01 -9.490956200000000e-01 9.860000000000000e-06 -8.959999999946788e-06 PASS
Eigenvalue 1 -2.326390000000000e-01 -2.326360000000000e-01 1.160000000000000e-05 -3.000000000003000e-06 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 -2.737219380000000e+00 -2.737219380000000e+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 -9.545813750000000e-01 -9.545813750000000e-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 -1.153312750000000e-01 -1.153312750000000e-01 5.770000000000000e-09 0.000000000000000e+00 PASS
potential r 200 1.990000000000000e+00 1.990000000000000e+00 9.950000000000001e-02 0.000000000000000e+00 PASS
potential value 200 -1.522462430000000e-03 -1.522462430000000e-03 7.610000000000000e-11 0.000000000000000e+00 PASS
potential r 300 2.990000000000000e+00 2.990000000000000e+00 1.490000000000000e-01 0.000000000000000e+00 PASS
potential value 300 1.579092590000000e-05 1.579092590000000e-05 7.900000000000000e-13 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
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