Input 07-noncollinear.01-U5-gs.inp

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run intel_mpi_omp_autotools: [intel2022a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Total k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Reduced k-points 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Total energy -9.549912026000000e+01 -9.549611469000000e+01 3.320000000000000e-03 -3.005569999999125e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.622318960000000e+00 3.626849700000000e+00 5.000000000000000e-03 -4.530740000000311e-03 PASS
Hartree energy 1.636250179000000e+01 1.636231627000000e+01 2.630000000000000e-04 1.855199999987178e-04 PASS
Exchange energy -1.640880992000000e+01 -1.639931878000000e+01 1.050000000000000e-02 -9.491140000001508e-03 PASS
Correlation energy -1.854239580000000e+00 -1.855676740000000e+00 1.580000000000000e-03 1.437159999999826e-03 PASS
Kinetic energy 1.007493505800000e+02 1.007630946600000e+02 1.510000000000000e-02 -1.374407999999505e-02 PASS
External energy -1.045742642200000e+02 -1.045928978400000e+02 2.050000000000000e-02 1.863362000000279e-02 PASS
Hubbard energy 1.826944900000000e-01 1.827289200000000e-01 3.830000000000000e-05 -3.443000000000196e-05 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 -3.201220000000000e-01 -3.204360000000000e-01 3.470000000000000e-04 3.139999999999810e-04 PASS
Eigenvalue 8 4.163300000000000e-02 4.385400000000000e-02 2.450000000000000e-03 -2.221000000000001e-03 PASS
Eigenvalue 16 1.418780000000000e-01 1.368000000000000e-01 5.590000000000000e-03 5.077999999999999e-03 PASS
Eigenvalue 17 1.952630000000000e-01 1.945640000000000e-01 7.690000000000000e-04 6.990000000000052e-04 PASS
Total Magnetic Moment x 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total Magnetic Moment y 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total Magnetic Moment z 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Local Magnetic Moment (Ni1) 2.895560000000000e+00 2.888840000000000e+00 7.410000000000000e-03 6.720000000000503e-03 PASS
Local Magnetic Moment (Ni2) -2.895552000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 -6.720000000000059e-03 PASS
Local Magnetic Moment (O1) -3.000000000000000e-06 0.000000000000000e+00 6.900000000000000e-05 -3.000000000000000e-06 PASS
Local Magnetic Moment (O2) -3.000000000000000e-06 0.000000000000000e+00 6.900000000000000e-05 -3.000000000000000e-06 PASS
Occupation Ni2 up-down 3d4 -3.427245000000000e-02 -3.352509000000000e-02 9.250000000000000e-04 -7.473600000000025e-04 PASS
Occupation Ni2 up-down 3d5 -4.331395500000000e-01 -4.334340300000000e-01 4.250000000000000e-04 2.944800000000414e-04 PASS
Force 1 (x) 2.621400880000000e-12 1.981285490000000e-11 2.620000000000000e-11 -1.719145402000000e-11 PASS
Force 1 (y) 2.620154600000000e-12 1.981604590000000e-11 2.620000000000000e-11 -1.719589130000000e-11 PASS
Force 1 (z) 1.204557120000000e-12 -3.991075180000000e-11 1.260000000000000e-10 4.111530892000000e-11 PASS
Force 2 (x) 2.622287270000000e-12 1.981678164000000e-11 2.620000000000000e-11 -1.719449437000000e-11 PASS
Force 2 (y) 2.621585660000000e-12 1.981187866000000e-11 2.620000000000000e-11 -1.719029300000000e-11 PASS
Force 2 (z) 1.209399290000000e-12 -3.991394055000000e-11 1.260000000000000e-10 4.112333984000000e-11 PASS
Force 3 (x) 1.196392710000000e-04 3.967525490000000e-04 5.530000000000000e-04 -2.771132780000000e-04 PASS
Force 3 (y) 1.196392710000000e-04 3.967525490000000e-04 5.530000000000000e-04 -2.771132780000000e-04 PASS
Force 3 (z) -1.196392230000000e-04 -3.967527640000000e-04 5.530000000000000e-04 2.771135410000000e-04 PASS
Force 4 (x) -1.196392760000000e-04 -3.967525600000000e-04 5.530000000000000e-04 2.771132840000000e-04 PASS
Force 4 (y) -1.196392760000000e-04 -3.967525600000000e-04 5.530000000000000e-04 2.771132840000000e-04 PASS
Force 4 (z) 1.196392210000000e-04 3.967528160000000e-04 5.530000000000000e-04 -2.771135950000000e-04 PASS
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