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

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_cuda_mpi_omp

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 -9.549309236000001e+01 -9.549611469000000e+01 3.320000000000000e-03 3.022329999993190e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.631400220000000e+00 3.626849700000000e+00 5.000000000000000e-03 4.550520000000002e-03 PASS
Hartree energy 1.636212709000000e+01 1.636231627000000e+01 2.630000000000000e-04 -1.891799999995669e-04 PASS
Exchange energy -1.638980833000000e+01 -1.639931878000000e+01 1.050000000000000e-02 9.510449999996951e-03 PASS
Correlation energy -1.857116920000000e+00 -1.855676740000000e+00 1.580000000000000e-03 -1.440180000000124e-03 PASS
Kinetic energy 1.007768685700000e+02 1.007630946600000e+02 1.510000000000000e-02 1.377391000001182e-02 PASS
External energy -1.046115739400000e+02 -1.045928978400000e+02 2.050000000000000e-02 -1.867609999999331e-02 PASS
Hubbard energy 1.827641100000000e-01 1.827289200000000e-01 3.830000000000000e-05 3.519000000001826e-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 -3.207520000000000e-01 -3.204360000000000e-01 3.470000000000000e-04 -3.159999999999830e-04 PASS
Eigenvalue 8 4.608100000000000e-02 4.385400000000000e-02 2.450000000000000e-03 2.226999999999993e-03 PASS
Eigenvalue 16 1.316730000000000e-01 1.368000000000000e-01 5.590000000000000e-03 -5.126999999999993e-03 PASS
Eigenvalue 17 1.938640000000000e-01 1.945640000000000e-01 7.690000000000000e-04 -6.999999999999784e-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) 2.882102000000000e+00 2.888840000000000e+00 7.410000000000000e-03 -6.737999999999467e-03 PASS
Local Magnetic Moment (Ni2) -2.882101000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 6.730999999999820e-03 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 0.000000000000000e+00 5.500000000000000e-05 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 0.000000000000000e+00 0.000000000000000e+00 5.500000000000000e-05 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d4 -3.277222000000000e-02 -3.352509000000000e-02 9.250000000000000e-04 7.528700000000027e-04 PASS
Occupation Ni2 up-down 3d5 -4.337531100000000e-01 -4.334340300000000e-01 4.250000000000000e-04 -3.190799999999716e-04 PASS
Force 1 (x) 5.980754860000000e-12 2.140662420000000e-11 2.270000000000000e-11 -1.542586934000000e-11 PASS
Force 1 (y) 5.977396680000000e-12 2.140500470000000e-11 2.270000000000000e-11 -1.542760802000000e-11 PASS
Force 1 (z) -2.863724500000000e-11 -4.335487430000000e-11 4.780000000000000e-11 1.471762930000000e-11 PASS
Force 2 (x) 5.978277370000000e-12 2.141028330000000e-11 2.270000000000000e-11 -1.543200593000000e-11 PASS
Force 2 (y) 5.977293300000000e-12 2.141008800000000e-11 2.270000000000000e-11 -1.543279470000000e-11 PASS
Force 2 (z) -2.862986200000000e-11 -4.351964780000000e-11 4.780000000000000e-11 1.488978580000000e-11 PASS
Force 3 (x) 2.587901590000000e-07 -1.338106010000000e-04 5.940000000000000e-04 1.340693911590000e-04 PASS
Force 3 (y) 2.587901590000000e-07 -1.338106010000000e-04 5.940000000000000e-04 1.340693911590000e-04 PASS
Force 3 (z) -2.586733460000000e-07 1.338114620000000e-04 5.940000000000000e-04 -1.340701353460000e-04 PASS
Force 4 (x) -2.588021180000000e-07 1.338105475000000e-04 5.940000000000000e-04 -1.340693496180000e-04 PASS
Force 4 (y) -2.588021140000000e-07 1.338105475000000e-04 5.940000000000000e-04 -1.340693496140000e-04 PASS
Force 4 (z) 2.587306140000000e-07 -1.338113760000000e-04 5.940000000000000e-04 1.340701066140000e-04 PASS
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