Input 02-ACBN0.01-nio.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.870867387900000e+02 -2.870867399400000e+02 4.710000000000000e-05 1.150000002780871e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.725786282000000e+01 -3.725786551000000e+01 3.660000000000000e-05 2.690000002303350e-06 PASS
Hartree energy 8.788829204000000e+01 8.788829173000001e+01 1.410000000000000e-05 3.099999901223782e-07 PASS
Exchange energy -3.401705328000000e+01 -3.401705334000000e+01 2.400000000000000e-06 5.999999785899490e-08 PASS
Correlation energy -2.008706060000000e+00 -2.008706050000000e+00 1.000000000000000e-07 -9.999999939225290e-09 PASS
Kinetic energy 1.886451541900000e+02 1.886451552400000e+02 1.500000000000000e-05 -1.050000008717689e-06 PASS
External energy -3.507320577800000e+02 -3.507320582900000e+02 2.480000000000000e-05 5.100000066704524e-07 PASS
Hubbard energy 1.475019500000000e-01 1.475019500000000e-01 4.510000000000000e-07 0.000000000000000e+00 PASS
Total Magnetic Moment 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Local Magnetic Moment (Ni1) 1.875656000000000e+00 1.875656000000000e+00 9.380000000000000e-06 0.000000000000000e+00 PASS
Local Magnetic Moment (Ni2) -1.875656000000000e+00 -1.875656000000000e+00 9.380000000000000e-06 0.000000000000000e+00 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 0.000000000000000e+00 1.100000000000000e-06 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 1.000000000000000e-06 0.000000000000000e+00 1.100000000000000e-06 1.000000000000000e-06 PASS
Occupation Ni2 down 3d4 9.732669200000000e-01 9.732669800000000e-01 4.870000000000000e-07 -5.999999996841865e-08 PASS
Occupation Ni2 down 3d5 9.951782500000000e-01 9.951783000000000e-01 4.980000000000000e-07 -4.999999991817106e-08 PASS
Ueff 3d Ni1 5.466720000000000e-01 5.466720000000000e-01 2.730000000000000e-05 0.000000000000000e+00 PASS
Ueff 3d Ni2 5.466720000000000e-01 5.466720000000000e-01 2.730000000000000e-05 0.000000000000000e+00 PASS
U 3d Ni1 8.097620000000000e-01 8.097620000000000e-01 4.050000000000000e-05 0.000000000000000e+00 PASS
U 3d Ni2 8.097620000000000e-01 8.097620000000000e-01 4.050000000000000e-05 0.000000000000000e+00 PASS
J 3d Ni1 2.630900000000000e-01 2.630900000000000e-01 1.320000000000000e-04 0.000000000000000e+00 PASS
J 3d Ni2 2.630900000000000e-01 2.630900000000000e-01 1.320000000000000e-04 0.000000000000000e+00 PASS
Kanamori U Ni1 8.556510000000001e-01 8.556510000000001e-01 4.280000000000000e-05 0.000000000000000e+00 PASS
Kanamori U Ni2 8.556510000000001e-01 8.556510000000001e-01 4.280000000000000e-05 0.000000000000000e+00 PASS
Kanamori Up Ni1 6.817950000000000e-01 6.817950000000000e-01 3.410000000000000e-05 0.000000000000000e+00 PASS
Kanamori Up Ni2 6.817950000000000e-01 6.817950000000000e-01 3.410000000000000e-05 0.000000000000000e+00 PASS
Kanamori J Ni1 2.655100000000000e-02 2.655100000000001e-02 1.330000000000000e-05 -3.469446951953614e-18 PASS
Kanamori J Ni2 2.655100000000000e-02 2.655100000000001e-02 1.330000000000000e-05 -3.469446951953614e-18 PASS
k-point 1 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -2.049495000000000e+00 -2.049495000000000e+00 1.020000000000000e-05 4.440892098500626e-16 PASS
Eigenvalue 8 -1.943326000000000e+00 -1.943326000000000e+00 9.720000000000000e-06 -2.220446049250313e-16 PASS
Eigenvalue 16 -8.479060000000000e-01 -8.479060000000000e-01 4.240000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 17 -8.455380000000000e-01 -8.455380000000000e-01 4.230000000000000e-05 0.000000000000000e+00 PASS
Force 1 (x) -1.274880170000000e-04 -1.164119300000000e-05 1.410000000000000e-04 -1.158468240000000e-04 PASS
Force 1 (y) -1.362762170000000e-04 -1.970539420000000e-04 1.180000000000000e-04 6.077772500000001e-05 PASS
Force 1 (z) 2.633854740000000e-04 1.882921100000000e-04 9.090000000000000e-05 7.509336399999996e-05 PASS
Force 2 (x) -1.738708280000000e-04 -2.130952300000000e-04 4.700000000000000e-05 3.922440200000000e-05 PASS
Force 2 (y) 1.663064840000000e-04 1.831455910000000e-04 3.990000000000000e-05 -1.683910700000000e-05 PASS
Force 2 (z) 1.019313890000000e-05 3.380016920000000e-05 3.300000000000000e-05 -2.360703030000000e-05 PASS
Force 3 (x) 1.507239470000000e-04 1.124103930000000e-04 4.700000000000000e-05 3.831355399999999e-05 PASS
Force 3 (y) -1.505146560000000e-05 6.946981050000000e-06 3.920000000000000e-05 -2.199844665000000e-05 PASS
Force 3 (z) -1.368153220000000e-04 -1.120500460000000e-04 3.330000000000000e-05 -2.476527599999999e-05 PASS
Force 4 (x) 1.506348980000000e-04 1.123260290000000e-04 4.690000000000000e-05 3.830886900000001e-05 PASS
Force 4 (y) -1.497880070000000e-05 6.961369200000001e-06 3.920000000000000e-05 -2.194016990000000e-05 PASS
Force 4 (z) -1.367632900000000e-04 -1.120504020000000e-04 3.500000000000000e-05 -2.471288800000002e-05 PASS
Compare to other inputs