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

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2023a_serial_opt

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 -9.549912347000000e+01 -9.549611469000000e+01 3.320000000000000e-03 -3.008780000001821e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.622313020000000e+00 3.626849700000000e+00 5.000000000000000e-03 -4.536680000000182e-03 PASS
Hartree energy 1.636250031000000e+01 1.636231627000000e+01 2.630000000000000e-04 1.840400000006071e-04 PASS
Exchange energy -1.640882331000000e+01 -1.639931878000000e+01 1.050000000000000e-02 -9.504530000000955e-03 PASS
Correlation energy -1.854237480000000e+00 -1.855676740000000e+00 1.580000000000000e-03 1.439259999999720e-03 PASS
Kinetic energy 1.007493297900000e+02 1.007630946600000e+02 1.510000000000000e-02 -1.376486999998860e-02 PASS
External energy -1.045742356400000e+02 -1.045928978400000e+02 2.050000000000000e-02 1.866220000000851e-02 PASS
Hubbard energy 1.826944000000000e-01 1.827289200000000e-01 3.830000000000000e-05 -3.451999999998234e-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 -3.201210000000000e-01 -3.204360000000000e-01 3.470000000000000e-04 3.150000000000097e-04 PASS
Eigenvalue 8 4.162900000000000e-02 4.385400000000000e-02 2.450000000000000e-03 -2.225000000000005e-03 PASS
Eigenvalue 16 1.418790000000000e-01 1.368000000000000e-01 5.590000000000000e-03 5.079000000000000e-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) 2.895566000000000e+00 2.888840000000000e+00 7.410000000000000e-03 6.726000000000454e-03 PASS
Local Magnetic Moment (Ni2) -2.895566000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 -6.734000000000240e-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 -3.426827000000000e-02 -3.352509000000000e-02 9.250000000000000e-04 -7.431800000000030e-04 PASS
Occupation Ni2 up-down 3d5 -4.331944000000000e-01 -4.334340300000000e-01 4.250000000000000e-04 2.396300000000462e-04 PASS
Compare to other inputs