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

Commits > Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 > Run spack_intel-2022a_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 -9.549910065000000e+01 -9.549611469000000e+01 3.320000000000000e-03 -2.985960000003729e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.622323340000000e+00 3.626849700000000e+00 5.000000000000000e-03 -4.526360000000285e-03 PASS
Hartree energy 1.636250276000000e+01 1.636231627000000e+01 2.630000000000000e-04 1.864900000008163e-04 PASS
Exchange energy -1.640878818000000e+01 -1.639931878000000e+01 1.050000000000000e-02 -9.469400000000405e-03 PASS
Correlation energy -1.854242930000000e+00 -1.855676740000000e+00 1.580000000000000e-03 1.433809999999758e-03 PASS
Kinetic energy 1.007493811600000e+02 1.007630946600000e+02 1.510000000000000e-02 -1.371349999999438e-02 PASS
External energy -1.045743064200000e+02 -1.045928978400000e+02 2.050000000000000e-02 1.859142000000702e-02 PASS
Hubbard energy 1.826944400000000e-01 1.827289200000000e-01 3.830000000000000e-05 -3.447999999997564e-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 4.163800000000000e-02 4.385400000000000e-02 2.450000000000000e-03 -2.216000000000003e-03 PASS
Eigenvalue 16 1.418750000000000e-01 1.368000000000000e-01 5.590000000000000e-03 5.074999999999996e-03 PASS
Eigenvalue 17 1.952610000000000e-01 1.945640000000000e-01 7.690000000000000e-04 6.970000000000032e-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) 2.895545000000000e+00 2.888840000000000e+00 7.410000000000000e-03 6.705000000000183e-03 PASS
Local Magnetic Moment (Ni2) -2.895534000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 -6.702000000000208e-03 PASS
Local Magnetic Moment (O1) -5.000000000000000e-06 0.000000000000000e+00 6.900000000000000e-05 -5.000000000000000e-06 PASS
Local Magnetic Moment (O2) -5.000000000000000e-06 0.000000000000000e+00 6.900000000000000e-05 -5.000000000000000e-06 PASS
Occupation Ni2 up-down 3d4 -3.427502000000000e-02 -3.352509000000000e-02 9.250000000000000e-04 -7.499300000000028e-04 PASS
Occupation Ni2 up-down 3d5 -4.331223900000000e-01 -4.334340300000000e-01 4.250000000000000e-04 3.116400000000019e-04 PASS
Force 1 (x) 6.396711100000000e-12 4.951888860000000e-12 1.490000000000000e-11 1.444822240000000e-12 PASS
Force 1 (y) 6.389588350000000e-12 4.953270400000000e-12 1.490000000000000e-11 1.436317950000000e-12 PASS
Force 1 (z) -3.881896310000000e-11 1.223305860000000e-11 1.130000000000000e-10 -5.105202170000000e-11 PASS
Force 2 (x) 6.392180210000000e-12 4.967916680000000e-12 1.490000000000000e-11 1.424263530000000e-12 PASS
Force 2 (y) 6.391704770000000e-12 4.962863560000000e-12 1.490000000000000e-11 1.428841210000000e-12 PASS
Force 2 (z) -3.883148330000000e-11 1.223235380000000e-11 1.130000000000000e-10 -5.106383710000000e-11 PASS
Force 3 (x) 1.121971120000000e-04 3.967525490000000e-04 5.530000000000000e-04 -2.845554370000000e-04 PASS
Force 3 (y) 1.121971120000000e-04 3.967525490000000e-04 5.530000000000000e-04 -2.845554370000000e-04 PASS
Force 3 (z) -1.121970460000000e-04 -3.967527640000000e-04 5.530000000000000e-04 2.845557180000000e-04 PASS
Force 4 (x) -1.121971250000000e-04 -3.967525600000000e-04 5.530000000000000e-04 2.845554350000000e-04 PASS
Force 4 (y) -1.121971250000000e-04 -3.967525600000000e-04 5.530000000000000e-04 2.845554350000000e-04 PASS
Force 4 (z) 1.121971240000000e-04 3.967528160000000e-04 5.530000000000000e-04 -2.845556920000000e-04 PASS
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