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

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_mpi_omp_autotools: [foss2023a-mpi]

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 -9.549911741000000e+01 -9.549611469000000e+01 3.320000000000000e-03 -3.002719999997794e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.622315590000000e+00 3.626849700000000e+00 5.000000000000000e-03 -4.534110000000258e-03 PASS
Hartree energy 1.636250247000000e+01 1.636231627000000e+01 2.630000000000000e-04 1.861999999981379e-04 PASS
Exchange energy -1.640881299000000e+01 -1.639931878000000e+01 1.050000000000000e-02 -9.494210000003278e-03 PASS
Correlation energy -1.854239170000000e+00 -1.855676740000000e+00 1.580000000000000e-03 1.437569999999777e-03 PASS
Kinetic energy 1.007493471500000e+02 1.007630946600000e+02 1.510000000000000e-02 -1.374750999998753e-02 PASS
External energy -1.045742601400000e+02 -1.045928978400000e+02 2.050000000000000e-02 1.863769999999931e-02 PASS
Hubbard energy 1.826943200000000e-01 1.827289200000000e-01 3.830000000000000e-05 -3.459999999999575e-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 -3.201230000000000e-01 -3.204360000000000e-01 3.470000000000000e-04 3.130000000000077e-04 PASS
Eigenvalue 8 4.164000000000000e-02 4.385400000000000e-02 2.450000000000000e-03 -2.214000000000001e-03 PASS
Eigenvalue 16 1.418850000000000e-01 1.368000000000000e-01 5.590000000000000e-03 5.085000000000006e-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) 2.895554000000000e+00 2.888840000000000e+00 7.410000000000000e-03 6.714000000000553e-03 PASS
Local Magnetic Moment (Ni2) -2.895561000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 -6.728999999999985e-03 PASS
Local Magnetic Moment (O1) 2.000000000000000e-06 0.000000000000000e+00 6.900000000000000e-05 2.000000000000000e-06 PASS
Local Magnetic Moment (O2) 2.000000000000000e-06 0.000000000000000e+00 6.900000000000000e-05 2.000000000000000e-06 PASS
Occupation Ni2 up-down 3d4 -3.426612000000000e-02 -3.352509000000000e-02 9.250000000000000e-04 -7.410299999999967e-04 PASS
Occupation Ni2 up-down 3d5 -4.331980100000000e-01 -4.334340300000000e-01 4.250000000000000e-04 2.360200000000034e-04 PASS
Force 1 (x) 4.726285100000000e-12 1.981285490000000e-11 2.620000000000000e-11 -1.508656980000000e-11 PASS
Force 1 (y) 4.723922490000000e-12 1.981604590000000e-11 2.620000000000000e-11 -1.509212341000000e-11 PASS
Force 1 (z) -5.995692240000000e-12 -3.991075180000000e-11 1.260000000000000e-10 3.391505956000000e-11 PASS
Force 2 (x) 4.726618580000000e-12 1.981678164000000e-11 2.620000000000000e-11 -1.509016306000000e-11 PASS
Force 2 (y) 4.728534530000000e-12 1.981187866000000e-11 2.620000000000000e-11 -1.508334413000000e-11 PASS
Force 2 (z) -6.005843250000000e-12 -3.991394055000000e-11 1.260000000000000e-10 3.390809730000000e-11 PASS
Force 3 (x) 1.145809620000000e-04 3.967525490000000e-04 5.530000000000000e-04 -2.821715870000000e-04 PASS
Force 3 (y) 1.145809620000000e-04 3.967525490000000e-04 5.530000000000000e-04 -2.821715870000000e-04 PASS
Force 3 (z) -1.145809910000000e-04 -3.967527640000000e-04 5.530000000000000e-04 2.821717730000000e-04 PASS
Force 4 (x) -1.145809710000000e-04 -3.967525600000000e-04 5.530000000000000e-04 2.821715890000000e-04 PASS
Force 4 (y) -1.145809710000000e-04 -3.967525600000000e-04 5.530000000000000e-04 2.821715890000000e-04 PASS
Force 4 (z) 1.145810030000000e-04 3.967528160000000e-04 5.530000000000000e-04 -2.821718130000000e-04 PASS
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