Input 02-ACBN0.02-lif.inp

Commits > Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 > Run foss_cmake: [foss2022a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.260000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.430952923000000e+01 -2.430952923000000e+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 -4.503035780000000e+00 -4.503035779999999e+00 2.250000000000000e-07 -8.881784197001252e-16 PASS
Hartree energy 8.279869789999999e+00 8.279869789999999e+00 4.140000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -4.382465930000000e+00 -4.382465930000000e+00 2.190000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.934977400000000e-01 -4.934920000000000e-01 2.470000000000000e-05 -5.740000000031831e-06 PASS
Kinetic energy 1.763413158000000e+01 1.763413158000000e+01 1.760000000000000e-13 -3.552713678800501e-15 PASS
Hubbard energy 5.490259000000000e-02 5.490259000000000e-02 2.750000000000000e-09 0.000000000000000e+00 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 9.615896600000000e-01 9.615896600000000e-01 4.810000000000000e-07 0.000000000000000e+00 PASS
Occupation F down 2p3 9.615896600000000e-01 9.615896600000000e-01 4.810000000000000e-07 0.000000000000000e+00 PASS
U2p F 4.954890000000000e-01 4.954780000000000e-01 2.480000000000000e-05 1.100000000003876e-05 PASS
Kanamori U 8.638810000000000e-01 8.638620000000000e-01 4.320000000000000e-05 1.899999999999125e-05 PASS
Kanamori Up 7.801010000000000e-01 7.800840000000000e-01 3.900000000000000e-05 1.700000000004476e-05 PASS
Kanamori J 4.220400000000000e-02 4.220400000000001e-02 2.110000000000000e-07 -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 -9.418860000000000e-01 -9.418860000000000e-01 4.710000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 dn -9.418860000000000e-01 -9.418860000000000e-01 4.710000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 up -4.107690000000000e-01 -4.107690000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 up -4.107690000000000e-01 -4.107690000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 up 2.830460000000000e-01 2.830460000000000e-01 1.420000000000000e-05 0.000000000000000e+00 PASS
Force 1 (x) 1.015689900000000e-15 0.000000000000000e+00 1.500000000000000e-12 1.015689900000000e-15 PASS
Force 1 (y) -2.766697070000000e-15 0.000000000000000e+00 1.500000000000000e-12 -2.766697070000000e-15 PASS
Force 1 (z) -3.115423940000000e-15 0.000000000000000e+00 1.500000000000000e-12 -3.115423940000000e-15 PASS
Force 2 (x) -1.015689900000000e-15 0.000000000000000e+00 1.500000000000000e-12 -1.015689900000000e-15 PASS
Force 2 (y) 2.766697070000000e-15 0.000000000000000e+00 1.500000000000000e-12 2.766697070000000e-15 PASS
Force 2 (z) 3.115423940000000e-15 0.000000000000000e+00 1.500000000000000e-12 3.115423940000000e-15 PASS
Compare to other inputs