Input 02-ACBN0.01-nio.inp

Commits > Commit 6099f031302cffa2938f492784ba2f7b55faffa3 > Run foss_min_autotools: [foss2023a-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 -2.870867887000000e+02 -2.870867560100000e+02 3.600000000000000e-05 -3.269000001182576e-05 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.725801600000000e+01 -3.725793438000000e+01 8.980000000000000e-05 -8.161999999600766e-05 PASS
Hartree energy 8.788828060000000e+01 8.788829173000001e+01 1.410000000000000e-05 -1.113000000430020e-05 PASS
Exchange energy -3.401705362000000e+01 -3.401705334000000e+01 2.400000000000000e-06 -2.800000018510218e-07 PASS
Correlation energy -2.008705900000000e+00 -2.008706005000000e+00 1.160000000000000e-07 1.050000002500440e-07 PASS
Kinetic energy 1.886451576700000e+02 1.886451552400000e+02 1.500000000000000e-05 2.429999995001708e-06 PASS
External energy -3.507320475600000e+02 -3.507320582900000e+02 2.480000000000000e-05 1.072999998541491e-05 PASS
Hubbard energy 1.475002600000000e-01 1.475011600000000e-01 9.850000000000001e-07 -8.999999999981245e-07 PASS
Total Magnetic Moment 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Local Magnetic Moment (Ni1) 1.875659000000000e+00 1.875656000000000e+00 9.380000000000000e-06 2.999999999975245e-06 PASS
Local Magnetic Moment (Ni2) -1.875659000000000e+00 -1.875656000000000e+00 9.380000000000000e-06 -2.999999999975245e-06 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 0.000000000000000e+00 1.100000000000000e-06 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 2.000000000000000e-06 1.000000000000000e-06 1.100000000000000e-06 9.999999999999997e-07 PASS
Occupation Ni2 down 3d4 9.732691200000000e-01 9.732680000000000e-01 1.240000000000000e-06 1.119999999965593e-06 PASS
Occupation Ni2 down 3d5 9.951798900000000e-01 9.951790500000000e-01 9.240000000000000e-07 8.400000000019503e-07 PASS
Ueff 3d Ni1 5.466820000000000e-01 5.466720000000000e-01 2.730000000000000e-05 9.999999999954490e-06 PASS
Ueff 3d Ni2 5.466800000000001e-01 5.466720000000000e-01 2.730000000000000e-05 8.000000000008001e-06 PASS
U 3d Ni1 8.097640000000000e-01 8.097620000000000e-01 4.050000000000000e-05 2.000000000057511e-06 PASS
U 3d Ni2 8.097640000000000e-01 8.097620000000000e-01 4.050000000000000e-05 2.000000000057511e-06 PASS
J 3d Ni1 2.630910000000000e-01 2.630900000000000e-01 1.320000000000000e-04 1.000000000028756e-06 PASS
J 3d Ni2 2.630910000000000e-01 2.630900000000000e-01 1.320000000000000e-04 1.000000000028756e-06 PASS
Kanamori U Ni1 8.556600000000000e-01 8.556510000000001e-01 4.280000000000000e-05 8.999999999925734e-06 PASS
Kanamori U Ni2 8.556610000000000e-01 8.556510000000001e-01 4.280000000000000e-05 9.999999999954490e-06 PASS
Kanamori Up Ni1 6.818080000000000e-01 6.817950000000000e-01 3.410000000000000e-05 1.299999999992973e-05 PASS
Kanamori Up Ni2 6.818050000000000e-01 6.817950000000000e-01 3.410000000000000e-05 9.999999999954490e-06 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 -2.049487000000000e+00 -2.049495000000000e+00 1.020000000000000e-05 8.000000000230045e-06 PASS
Eigenvalue 8 -1.943330000000000e+00 -1.943326000000000e+00 9.720000000000000e-06 -4.000000000115023e-06 PASS
Eigenvalue 16 -8.479110000000000e-01 -8.479060000000000e-01 4.240000000000000e-05 -4.999999999921734e-06 PASS
Eigenvalue 17 -8.455470000000000e-01 -8.455380000000000e-01 4.230000000000000e-05 -9.000000000036756e-06 PASS
Force 1 (x) -4.735517510000000e-05 -4.831706000000000e-05 4.320000000000000e-04 9.618849000000025e-07 PASS
Force 1 (y) -1.682479300000000e-04 -7.470000600000000e-05 2.530000000000000e-04 -9.354792400000000e-05 PASS
Force 1 (z) 1.824385680000000e-04 1.652605520000000e-04 3.650000000000000e-04 1.717801599999998e-05 PASS
Force 2 (x) -2.216580930000000e-04 -2.034642000000000e-04 1.350000000000000e-04 -1.819389299999999e-05 PASS
Force 2 (y) 1.884910240000000e-04 1.469100310000000e-04 1.080000000000000e-04 4.158099300000001e-05 PASS
Force 2 (z) 4.513766070000000e-05 4.329373600000000e-05 1.170000000000000e-04 1.843924699999998e-06 PASS
Force 3 (x) 1.345028650000000e-04 1.275524240000000e-04 1.500000000000000e-04 6.950441000000006e-06 PASS
Force 3 (y) -1.009220130000000e-05 -3.609578200000000e-05 8.650000000000000e-05 2.600358070000000e-05 PASS
Force 3 (z) -1.138864860000000e-04 -1.062742430000000e-04 1.260000000000000e-04 -7.612242999999985e-06 PASS
Force 4 (x) 1.345104030000000e-04 1.274814710000000e-04 1.500000000000000e-04 7.028931999999977e-06 PASS
Force 4 (y) -1.015089210000000e-05 -3.611424380000000e-05 8.650000000000000e-05 2.596335170000000e-05 PASS
Force 4 (z) -1.136897430000000e-04 -1.061781110000000e-04 1.260000000000000e-04 -7.511631999999999e-06 PASS
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