Input 12-boron_nitride.02-gs_gamma.inp

Commits > Commit 17b096911440bfe83ad69af07734b73ecc024f80 > Run spack_foss-2023a_mpi_min

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Total k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Reduced k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Space group 1.870000000000000e+02 1.870000000000000e+02 1.000000000000000e-12 0.000000000000000e+00 PASS
No. of symmetries 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Total energy -6.932215127200000e+02 -6.932215127200000e+02 3.470000000000000e-07 0.000000000000000e+00 PASS
Free energy -6.932215127200000e+02 -6.932215127200000e+02 3.470000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -1.086638361520000e+03 -1.086638361520000e+03 5.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.908023583000000e+02 -1.908023583000000e+02 9.540000000000001e-07 0.000000000000000e+00 PASS
Hartree energy -5.223230991100000e+02 -5.223230991099999e+02 2.610000000000000e-07 -1.136868377216160e-13 PASS
Exchange energy -1.759960131900000e+02 -1.759960131900000e+02 8.799999999999999e-08 -2.842170943040401e-14 PASS
Correlation energy -2.430244488000000e+01 -2.430244488000000e+01 1.220000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.386009075100000e+02 5.386009075100000e+02 2.690000000000000e-07 0.000000000000000e+00 PASS
External energy 5.774375171400000e+02 5.774375171400000e+02 5.770000000000000e-12 0.000000000000000e+00 PASS
Entropy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Fermi energy -2.066909000000000e+00 -2.066909000000000e+00 1.030000000000000e-05 0.000000000000000e+00 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 -2.298073300000000e+01 -2.298073300000000e+01 1.150000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -4.375301000000000e+00 -4.375300999999999e+00 2.190000000000000e-05 -8.881784197001252e-16 PASS
Eigenvalue 9 -9.811620000000000e-01 -9.811620000000000e-01 4.910000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 8.757239999999999e-01 8.757239999999999e-01 4.380000000000000e-05 0.000000000000000e+00 PASS
Force 1 (x) 5.513403800000000e+00 5.513403800000000e+00 2.760000000000000e-06 0.000000000000000e+00 PASS
Force 1 (y) 4.726551570000000e-10 4.726686460000001e-10 1.810000000000000e-14 -1.348900000007715e-14 PASS
Force 1 (z) -1.692096510000000e-13 0.000000000000000e+00 1.000000000000000e-12 -1.692096510000000e-13 PASS
Force 2 (x) -5.513403850000000e+00 -5.513403850000000e+00 2.760000000000000e-07 0.000000000000000e+00 PASS
Force 2 (y) 2.774024600000000e-10 2.773916100000000e-10 3.030000000000000e-14 1.084999999994315e-14 PASS
Force 2 (z) 2.871280800000000e-14 0.000000000000000e+00 1.000000000000000e-12 2.871280800000000e-14 PASS
Force 3 (x) 5.513403780000000e+00 5.513403780000000e+00 2.760000000000000e-07 0.000000000000000e+00 PASS
Force 3 (y) -2.528486330000000e-10 -2.528399080000000e-10 2.530000000000000e-14 -8.724999999989545e-15 PASS
Force 3 (z) -2.583683040000000e-13 0.000000000000000e+00 1.000000000000000e-12 -2.583683040000000e-13 PASS
Force 4 (x) -5.513403730000000e+00 -5.513403730000000e+00 2.760000000000000e-07 0.000000000000000e+00 PASS
Force 4 (y) -4.972089850000000e-10 -4.972195140000000e-10 3.620000000000000e-14 1.052900000002280e-14 PASS
Force 4 (z) 5.055115750000000e-14 0.000000000000000e+00 1.000000000000000e-12 5.055115750000000e-14 PASS
Compare to other inputs