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

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > 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 -9.549911065000001e+01 -9.549611469000000e+01 3.320000000000000e-03 -2.995960000006903e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.622319010000000e+00 3.626849700000000e+00 5.000000000000000e-03 -4.530690000000170e-03 PASS
Hartree energy 1.636250248000000e+01 1.636231627000000e+01 2.630000000000000e-04 1.862099999989653e-04 PASS
Exchange energy -1.640880304000000e+01 -1.639931878000000e+01 1.050000000000000e-02 -9.484260000000688e-03 PASS
Correlation energy -1.854240650000000e+00 -1.855676740000000e+00 1.580000000000000e-03 1.436089999999890e-03 PASS
Kinetic energy 1.007493613700000e+02 1.007630946600000e+02 1.510000000000000e-02 -1.373328999999046e-02 PASS
External energy -1.045742790400000e+02 -1.045928978400000e+02 2.050000000000000e-02 1.861880000001293e-02 PASS
Hubbard energy 1.826944300000000e-01 1.827289200000000e-01 3.830000000000000e-05 -3.448999999999813e-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 4.163400000000000e-02 4.385400000000000e-02 2.450000000000000e-03 -2.220000000000007e-03 PASS
Eigenvalue 16 1.418770000000000e-01 1.368000000000000e-01 5.590000000000000e-03 5.076999999999998e-03 PASS
Eigenvalue 17 1.952620000000000e-01 1.945640000000000e-01 7.690000000000000e-04 6.980000000000042e-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) 2.895548000000000e+00 2.888840000000000e+00 7.410000000000000e-03 6.708000000000158e-03 PASS
Local Magnetic Moment (Ni2) -2.895554000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 -6.722000000000339e-03 PASS
Local Magnetic Moment (O1) 2.000000000000000e-06 0.000000000000000e+00 5.500000000000000e-05 2.000000000000000e-06 PASS
Local Magnetic Moment (O2) 2.000000000000000e-06 0.000000000000000e+00 5.500000000000000e-05 2.000000000000000e-06 PASS
Occupation Ni2 up-down 3d4 -3.427015000000000e-02 -3.352509000000000e-02 9.250000000000000e-04 -7.450599999999988e-04 PASS
Occupation Ni2 up-down 3d5 -4.331400700000000e-01 -4.334340300000000e-01 4.250000000000000e-04 2.939600000000375e-04 PASS
Force 1 (x) 4.337008170000000e-12 2.140662420000000e-11 2.270000000000000e-11 -1.706961603000000e-11 PASS
Force 1 (y) 4.333938450000000e-12 2.140500470000000e-11 2.270000000000000e-11 -1.707106625000000e-11 PASS
Force 1 (z) -1.725272470000000e-11 -4.335487430000000e-11 4.780000000000000e-11 2.610214960000000e-11 PASS
Force 2 (x) 4.337955160000000e-12 2.141028330000000e-11 2.270000000000000e-11 -1.707232814000000e-11 PASS
Force 2 (y) 4.342665140000000e-12 2.141008800000000e-11 2.270000000000000e-11 -1.706742286000000e-11 PASS
Force 2 (z) -1.725276500000000e-11 -4.351964780000000e-11 4.780000000000000e-11 2.626688280000000e-11 PASS
Force 3 (x) -8.869716970000000e-05 -1.338106010000000e-04 5.940000000000000e-04 4.511343130000000e-05 PASS
Force 3 (y) -8.869716970000000e-05 -1.338106010000000e-04 5.940000000000000e-04 4.511343130000000e-05 PASS
Force 3 (z) 8.869714249999999e-05 1.338114620000000e-04 5.940000000000000e-04 -4.511431950000001e-05 PASS
Force 4 (x) 8.869716100000000e-05 1.338105475000000e-04 5.940000000000000e-04 -4.511338650000000e-05 PASS
Force 4 (y) 8.869716100000000e-05 1.338105475000000e-04 5.940000000000000e-04 -4.511338650000000e-05 PASS
Force 4 (z) -8.869710800000000e-05 -1.338113760000000e-04 5.940000000000000e-04 4.511426800000003e-05 PASS
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