Input 03-ACBN0_restricted.01-lif.inp

Commits > Commit 85779d3dd9ec6e18544835020e079bae8c405b87 > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.430889380000000e+01 -2.430889380000000e+01 1.220000000000000e-06 0.000000000000000e+00 PASS
Ion-ion energy -1.442250723000000e+01 -1.442250723000000e+01 7.210000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -4.496901250000000e+00 -4.496901250000000e+00 2.250000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 8.277866280000000e+00 8.277866280000000e+00 4.140000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -4.382096760000000e+00 -4.382096760000000e+00 2.190000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.934830100000000e-01 -4.934830100000000e-01 2.470000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.762981408000000e+01 1.762981408000000e+01 8.810000000000000e-08 0.000000000000000e+00 PASS
Hubbard energy 5.468651000000000e-02 5.468651000000000e-02 2.730000000000000e-07 0.000000000000000e+00 PASS
Local Magnetic Moment (Li) -4.855956610000000e-12 0.000000000000000e+00 1.000000000000000e-04 -4.855956610000000e-12 PASS
Local Magnetic Moment (F) 4.855956610000000e-12 0.000000000000000e+00 1.000000000000000e-04 4.855956610000000e-12 PASS
Occupation F down 2p2 1.923072940000000e+00 1.922801460000000e+00 4.810000000000000e-03 2.714799999998796e-04 PASS
Occupation F down 2p3 1.923072940000000e+00 1.922801460000000e+00 4.810000000000000e-03 2.714799999998796e-04 PASS
U2p F 4.928830000000000e-01 4.928830000000000e-01 2.460000000000000e-05 0.000000000000000e+00 PASS
Kanamori U 8.575900000000000e-01 8.575900000000000e-01 4.290000000000000e-04 0.000000000000000e+00 PASS
Kanamori Up 7.756240000000000e-01 7.756240000000000e-01 3.880000000000000e-05 0.000000000000000e+00 PASS
Kanamori J 4.185700000000000e-02 4.185700000000001e-02 2.090000000000000e-05 -6.938893903907228e-18 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 -9.421750000000000e-01 -9.421540000000000e-01 4.710000000000000e-05 -2.099999999993774e-05 PASS
Eigenvalue 3 -4.096460000000000e-01 -4.096460000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -4.096460000000000e-01 -4.096460000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 2.830920000000000e-01 2.830910000000000e-01 1.420000000000000e-05 1.000000000028756e-06 PASS
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