Input 02-ACBN0.02-lif.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_serial_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 3.990000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.430860587000000e+01 -2.430860587000000e+01 1.220000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -1.442250723000000e+01 -1.442250723000000e+01 7.210000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -4.503034510000000e+00 -4.503034510000000e+00 2.250000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 8.278795130000001e+00 8.278795129999999e+00 4.140000000000000e-07 1.776356839400250e-15 PASS
Exchange energy -4.382285870000000e+00 -4.382285870000000e+00 2.190000000000000e-07 8.881784197001252e-16 PASS
Correlation energy -4.934920000000000e-01 -4.934920000000000e-01 2.470000000000000e-05 0.000000000000000e+00 PASS
Kinetic energy 1.763100246000000e+01 1.763100246000000e+01 8.820000000000000e-08 0.000000000000000e+00 PASS
Hubbard energy 5.493128000000000e-02 5.493128000000001e-02 2.750000000000000e-07 -6.938893903907228e-18 PASS
Total Magnetic Moment 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Local Magnetic Moment (Li) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Local Magnetic Moment (F) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Occupation F down 2p2 9.615678900000000e-01 9.615678900000000e-01 4.810000000000000e-07 0.000000000000000e+00 PASS
Occupation F down 2p3 9.615678900000000e-01 9.615678900000000e-01 4.810000000000000e-07 0.000000000000000e+00 PASS
U2p F 4.954780000000000e-01 4.954780000000000e-01 2.480000000000000e-05 0.000000000000000e+00 PASS
Kanamori U 8.638620000000000e-01 8.638620000000000e-01 4.320000000000000e-05 0.000000000000000e+00 PASS
Kanamori Up 7.800840000000000e-01 7.800840000000000e-01 3.900000000000000e-05 0.000000000000000e+00 PASS
Kanamori J 4.220300000000000e-02 4.220300000000000e-02 4.220000000000000e-16 -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 up -9.420580000000000e-01 -9.420580000000000e-01 4.710000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 dn -9.420580000000000e-01 -9.420580000000000e-01 4.710000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 up -4.107080000000000e-01 -4.107080000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 up -4.107080000000000e-01 -4.107080000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 up 2.830880000000000e-01 2.830880000000000e-01 1.420000000000000e-05 0.000000000000000e+00 PASS
Force 1 (x) -5.124554040000000e-13 0.000000000000000e+00 1.500000000000000e-12 -5.124554040000000e-13 PASS
Force 1 (y) 9.995469880000001e-14 0.000000000000000e+00 1.500000000000000e-12 9.995469880000001e-14 PASS
Force 1 (z) -4.956412970000000e-13 0.000000000000000e+00 1.500000000000000e-12 -4.956412970000000e-13 PASS
Force 2 (x) 5.124554040000000e-13 0.000000000000000e+00 1.500000000000000e-12 5.124554040000000e-13 PASS
Force 2 (y) -9.995469880000001e-14 0.000000000000000e+00 1.500000000000000e-12 -9.995469880000001e-14 PASS
Force 2 (z) 4.956412970000000e-13 0.000000000000000e+00 1.500000000000000e-12 4.956412970000000e-13 PASS
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