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

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2023a_serial_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 -9.549911518000000e+01 -9.549611469000000e+01 3.320000000000000e-03 -3.000490000005129e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.622320690000000e+00 3.626849700000000e+00 5.000000000000000e-03 -4.529010000000167e-03 PASS
Hartree energy 1.636249996000000e+01 1.636231627000000e+01 2.630000000000000e-04 1.836900000000696e-04 PASS
Exchange energy -1.640881356000000e+01 -1.639931878000000e+01 1.050000000000000e-02 -9.494780000000702e-03 PASS
Correlation energy -1.854238950000000e+00 -1.855676740000000e+00 1.580000000000000e-03 1.437789999999772e-03 PASS
Kinetic energy 1.007493407300000e+02 1.007630946600000e+02 1.510000000000000e-02 -1.375392999999292e-02 PASS
External energy -1.045742511300000e+02 -1.045928978400000e+02 2.050000000000000e-02 1.864671000001294e-02 PASS
Hubbard energy 1.826945500000000e-01 1.827289200000000e-01 3.830000000000000e-05 -3.436999999997803e-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 4.163200000000000e-02 4.385400000000000e-02 2.450000000000000e-03 -2.222000000000002e-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) 2.895561000000000e+00 2.888840000000000e+00 7.410000000000000e-03 6.721000000000199e-03 PASS
Local Magnetic Moment (Ni2) -2.895557000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 -6.725000000000314e-03 PASS
Local Magnetic Moment (O1) -1.000000000000000e-06 0.000000000000000e+00 5.500000000000000e-05 -1.000000000000000e-06 PASS
Local Magnetic Moment (O2) -1.000000000000000e-06 0.000000000000000e+00 5.500000000000000e-05 -1.000000000000000e-06 PASS
Occupation Ni2 up-down 3d4 -3.427099000000000e-02 -3.352509000000000e-02 9.250000000000000e-04 -7.459000000000007e-04 PASS
Occupation Ni2 up-down 3d5 -4.332086900000000e-01 -4.334340300000000e-01 4.250000000000000e-04 2.253400000000183e-04 PASS
Compare to other inputs