Input 02-ACBN0.01-nio.inp

Commits > Commit c9606f298ccf4e57d14167459d26815f7508aa3e > Run foss_cuda_autotools: [foss2022a-cuda-mpi]

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 -2.870867344200000e+02 -2.870867560100000e+02 3.600000000000000e-05 2.158999996026978e-05 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.725786134000000e+01 -3.725793438000000e+01 8.980000000000000e-05 7.304000000374344e-05 PASS
Hartree energy 8.788828862000000e+01 8.788829173000001e+01 1.410000000000000e-05 -3.110000008632596e-06 PASS
Exchange energy -3.401705217000000e+01 -3.401705334000000e+01 2.400000000000000e-06 1.169999997330251e-06 PASS
Correlation energy -2.008706080000000e+00 -2.008706005000000e+00 1.160000000000000e-07 -7.499999998827889e-08 PASS
Kinetic energy 1.886451471900000e+02 1.886451552400000e+02 1.500000000000000e-05 -8.050000019466097e-06 PASS
External energy -3.507320484900000e+02 -3.507320582900000e+02 2.480000000000000e-05 9.799999986626062e-06 PASS
Hubbard energy 1.475019800000000e-01 1.475011600000000e-01 9.850000000000001e-07 8.200000000124774e-07 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) 0.000000000000000e+00 1.000000000000000e-06 1.100000000000000e-06 -1.000000000000000e-06 PASS
Occupation Ni2 down 3d4 9.732669000000000e-01 9.732680000000000e-01 1.420000000000000e-06 -1.099999999976120e-06 PASS
Occupation Ni2 down 3d5 9.951782400000000e-01 9.951790500000000e-01 9.240000000000000e-07 -8.099999999622298e-07 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 8.556500000000000e-01 8.556510000000001e-01 4.280000000000000e-05 -1.000000000028756e-06 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 -2.049494000000000e+00 -2.049495000000000e+00 1.020000000000000e-05 1.000000000139778e-06 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) -2.795719100000000e-05 -4.831706000000000e-05 4.320000000000000e-04 2.035986900000000e-05 PASS
Force 1 (y) -1.761054750000000e-04 -7.470000600000000e-05 2.530000000000000e-04 -1.014054690000000e-04 PASS
Force 1 (z) 2.011237350000000e-04 1.652605520000000e-04 3.650000000000000e-04 3.586318299999999e-05 PASS
Force 2 (x) -2.182120750000000e-04 -2.034642000000000e-04 1.350000000000000e-04 -1.474787499999999e-05 PASS
Force 2 (y) 1.843558380000000e-04 1.469100310000000e-04 1.080000000000000e-04 3.744580699999999e-05 PASS
Force 2 (z) 3.616389170000000e-05 4.329373600000000e-05 1.170000000000000e-04 -7.129844300000003e-06 PASS
Force 3 (x) 1.232364870000000e-04 1.275524240000000e-04 1.500000000000000e-04 -4.315937000000012e-06 PASS
Force 3 (y) -4.614494110000000e-06 -3.609578200000000e-05 8.650000000000000e-05 3.148128789000000e-05 PASS
Force 3 (z) -1.184665770000000e-04 -1.062742430000000e-04 1.260000000000000e-04 -1.219233399999999e-05 PASS
Force 4 (x) 1.229327790000000e-04 1.274814710000000e-04 1.500000000000000e-04 -4.548692000000025e-06 PASS
Force 4 (y) -3.635868820000000e-06 -3.611424380000000e-05 8.650000000000000e-05 3.247837498000000e-05 PASS
Force 4 (z) -1.188210490000000e-04 -1.061781110000000e-04 1.260000000000000e-04 -1.264293800000000e-05 PASS
Compare to other inputs