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

Commits > Commit 7368b0b20aad13e0ecfc3e36ba5b1a9f5c3d54b1 > Run spack_foss-2022a_ppc

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 -9.549893039000000e+01 -9.549611469000000e+01 3.320000000000000e-03 -2.815699999999310e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.622448570000000e+00 3.626849700000000e+00 5.000000000000000e-03 -4.401130000000197e-03 PASS
Hartree energy 1.636255513000000e+01 1.636231627000000e+01 2.100000000000000e-04 2.388599999996188e-04 FAIL
Exchange energy -1.640836273000000e+01 -1.639931878000000e+01 1.050000000000000e-02 -9.043950000002354e-03 PASS
Correlation energy -1.854309690000000e+00 -1.855676740000000e+00 1.580000000000000e-03 1.367049999999814e-03 PASS
Kinetic energy 1.007500804200000e+02 1.007630946600000e+02 1.510000000000000e-02 -1.301423999998974e-02 PASS
External energy -1.045752578600000e+02 -1.045928978400000e+02 2.050000000000000e-02 1.763998000001266e-02 PASS
Hubbard energy 1.826954600000000e-01 1.827289200000000e-01 3.830000000000000e-05 -3.345999999998517e-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 -3.201350000000000e-01 -3.204360000000000e-01 3.470000000000000e-04 3.009999999999957e-04 PASS
Eigenvalue 8 4.173800000000000e-02 4.385400000000000e-02 2.450000000000000e-03 -2.116000000000007e-03 PASS
Eigenvalue 16 1.418190000000000e-01 1.368000000000000e-01 5.590000000000000e-03 5.018999999999996e-03 PASS
Eigenvalue 17 1.952340000000000e-01 1.945640000000000e-01 7.690000000000000e-04 6.700000000000039e-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) 2.895282000000000e+00 2.888840000000000e+00 7.400000000000000e-03 6.442000000000281e-03 PASS
Local Magnetic Moment (Ni2) -2.895154000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 -6.321999999999939e-03 PASS
Local Magnetic Moment (O1) -5.000000000000000e-05 0.000000000000000e+00 1.500000000000000e-05 -5.000000000000000e-05 FAIL
Local Magnetic Moment (O2) -5.000000000000000e-05 0.000000000000000e+00 1.500000000000000e-05 -5.000000000000000e-05 FAIL
Occupation Ni2 up-down 3d4 -3.436590000000000e-02 -3.352509000000000e-02 8.319999999999999e-04 -8.408099999999974e-04 FAIL
Occupation Ni2 up-down 3d5 -4.330478100000000e-01 -4.334340300000000e-01 3.520000000000000e-04 3.862200000000482e-04 FAIL
Compare to other inputs