Input 13-primitive.03-bcc_iron.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 8.379999999999999e-06 0.000000000000000e+00 PASS
Total energy -1.258744991900000e+02 -1.258744991900000e+02 1.260000000000000e-12 0.000000000000000e+00 PASS
Ion-ion energy -7.831680646000000e+01 -7.831680646000000e+01 3.920000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.504703176000000e+01 -1.504703176000000e+01 7.520000000000000e-13 0.000000000000000e+00 PASS
Hartree energy 3.271841312000000e+01 3.271841312000000e+01 1.640000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -1.642276357000000e+01 -1.642276356000000e+01 8.210000000000000e-08 -1.000000082740371e-08 PASS
Correlation energy -1.371508970000000e+00 -1.371508970000000e+00 6.860000000000001e-08 -2.220446049250313e-16 PASS
Kinetic energy 6.005687022000000e+01 6.005687022000000e+01 3.000000000000000e-07 0.000000000000000e+00 PASS
External energy -1.225387037500000e+02 -1.225387037500000e+02 6.130000000000000e-08 1.421085471520200e-14 PASS
k-point 2 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 2 (y) 5.000000000000000e-01 5.000000000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 2 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -2.859431000000000e+00 -2.859431000000000e+00 1.430000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -1.671607000000000e+00 -1.671607000000000e+00 8.360000000000000e-06 -2.220446049250313e-16 PASS
Eigenvalue 3 -1.659658000000000e+00 -1.659658000000000e+00 8.300000000000000e-06 -2.220446049250313e-16 PASS
Eigenvalue 4 -1.013600000000000e-02 -1.013600000000000e-02 1.010000000000000e-16 1.734723475976807e-18 PASS
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