Input 02-ACBN0.01-nio.inp

Commits > Commit 1bf2bc61d0085049d6bd7294e2825d85d95584e0 > Run foss-serial-full: [foss2023b-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 -2.870867423200000e+02 -2.870867560100000e+02 3.970000000000000e-05 1.369000000295273e-05 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.725787123000000e+01 -3.725793438000000e+01 1.060000000000000e-04 6.315000000256532e-05 PASS
Hartree energy 8.788829020999999e+01 8.788829173000001e+01 1.410000000000000e-05 -1.520000012078526e-06 PASS
Exchange energy -3.401705359000000e+01 -3.401705334000000e+01 5.260000000000000e-06 -2.500000064742380e-07 PASS
Correlation energy -2.008706040000000e+00 -2.008706005000000e+00 2.580000000000000e-07 -3.499999978728852e-08 PASS
Kinetic energy 1.886451549300000e+02 1.886451552400000e+02 2.850000000000000e-05 -3.100000185440877e-07 PASS
External energy -3.507320561600000e+02 -3.507320582900000e+02 2.480000000000000e-05 2.129999984390452e-06 PASS
Hubbard energy 1.475017500000000e-01 1.475011600000000e-01 1.410000000000000e-06 5.899999999947614e-07 PASS
Total Magnetic Moment 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Local Magnetic Moment (Ni1) 1.875657000000000e+00 1.875656000000000e+00 9.380000000000000e-06 9.999999999177334e-07 PASS
Local Magnetic Moment (Ni2) -1.875656000000000e+00 -1.875656000000000e+00 9.380000000000000e-06 0.000000000000000e+00 PASS
Local Magnetic Moment (O1) -1.000000000000000e-06 0.000000000000000e+00 1.100000000000000e-06 -1.000000000000000e-06 PASS
Local Magnetic Moment (O2) 1.000000000000000e-06 1.000000000000000e-06 1.100000000000000e-06 -2.117582368135751e-22 PASS
Occupation Ni2 down 3d4 9.732669300000000e-01 9.732680000000000e-01 1.420000000000000e-06 -1.070000000047422e-06 PASS
Occupation Ni2 down 3d5 9.951782900000000e-01 9.951790500000000e-01 1.080000000000000e-06 -7.599999999330365e-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 8.556510000000001e-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 -2.049496000000000e+00 -2.049495000000000e+00 1.020000000000000e-05 -9.999999996956888e-07 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) -1.369061580000000e-04 -4.831706000000000e-05 4.320000000000000e-04 -8.858909799999999e-05 PASS
Force 1 (y) -8.285907160000000e-05 -7.470000600000000e-05 2.530000000000000e-04 -8.159065600000002e-06 PASS
Force 1 (z) 2.182461030000000e-04 1.652605520000000e-04 3.650000000000000e-04 5.298555099999999e-05 PASS
Force 2 (x) 7.691774109999999e-05 8.090022100000001e-05 2.170000000000000e-05 -3.982479900000019e-06 PASS
Force 2 (y) -2.056070690000000e-04 -2.074808955000000e-04 1.530000000000000e-05 1.873826500000005e-06 PASS
Force 2 (z) 1.303732650000000e-04 4.329373600000000e-05 1.170000000000000e-04 8.707952900000000e-05 PASS
Force 3 (x) 2.994271090000000e-05 1.275524240000000e-04 1.500000000000000e-04 -9.760971310000000e-05 PASS
Force 3 (y) 1.442218150000000e-04 1.384697360000000e-04 7.370000000000000e-06 5.752078999999991e-06 PASS
Force 3 (z) -1.742207210000000e-04 -1.062742430000000e-04 1.260000000000000e-04 -6.794647799999998e-05 PASS
Force 4 (x) 3.004570620000000e-05 1.274814710000000e-04 1.500000000000000e-04 -9.743576480000003e-05 PASS
Force 4 (y) 1.442443260000000e-04 1.380823040000000e-04 6.960000000000000e-06 6.162022000000007e-06 PASS
Force 4 (z) -1.743986470000000e-04 -1.061781110000000e-04 1.260000000000000e-04 -6.822053599999999e-05 PASS
Compare to other inputs