element(s): ['N'] AFLOW prototype label: A_cP8_198_2a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9467', '0.062777283', '0.95474'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.06277728 0.06277728 0.06277728] [0.95474 0.95474 0.95474 ]] spacegroup = 198 cell = [[5.9467, 0, 0], [0, 5.9467, 0], [0, 0, 5.9467]] ========================================= Step Time Energy fmax BFGS: 0 17:43:00 -7.707889 3.945192 BFGS: 1 17:43:01 -9.458841 4.719404 BFGS: 2 17:43:01 -11.537931 5.586857 BFGS: 3 17:43:01 -13.978710 6.530687 BFGS: 4 17:43:01 -16.804484 7.514919 BFGS: 5 17:43:01 -20.018814 8.474249 BFGS: 6 17:43:01 -23.591057 9.299276 BFGS: 7 17:43:01 -27.434799 9.815373 BFGS: 8 17:43:01 -31.376166 9.752606 BFGS: 9 17:43:01 -35.107950 8.702716 BFGS: 10 17:43:01 -38.123738 6.054081 BFGS: 11 17:43:01 -39.616691 0.901225 BFGS: 12 17:43:01 -39.636768 0.340555 BFGS: 13 17:43:01 -39.639999 0.005651 Minimization stalled after 14 steps. Maximum force component: 0.0032775017595720137 eV/Angstrom Maximum stress component: 3.636500932787616e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00875859 0.00875859 0.00875859] [0.49124141 0.99124141 0.50875859] [0.99124141 0.50875859 0.49124141] [0.50875859 0.49124141 0.99124141] [0.00875869 0.00875869 0.00875869] [0.49124131 0.99124131 0.50875869] [0.99124131 0.50875869 0.49124131] [0.50875869 0.49124131 0.99124131]] cellpar = Cell([5.920197617299351, 5.920197617299351, 5.920197617299351]) forces = [[-0.0032775 -0.0032775 -0.0032775] [ 0.0032775 0.0032775 -0.0032775] [ 0.0032775 -0.0032775 0.0032775] [-0.0032775 0.0032775 0.0032775] [ 0.0032775 0.0032775 0.0032775] [-0.0032775 -0.0032775 0.0032775] [-0.0032775 0.0032775 -0.0032775] [ 0.0032775 -0.0032775 -0.0032775]] stress = [-3.63650093e-11 -3.63650093e-11 -3.63650093e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.95499989060194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR: unexpected error from aflow command aflow --np=1 --proto=A_cP8_198_2a --params=5.9202,0.0087585929,0.0087586901 , error code = 14 stderr: EEEEE ---------------------------------------------------------------------------------------------------------------------------- EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): ERROR 14 in anrl::containsDuplicateWyckoffCoordinate():: Input Error (illegal parameter) - [dir=/scratch.global/bwaters/jobs/bwaters/job-4c2ffb9a-b80c-4221-b520-24f162a4b979-007-8156ca28-1889-4242-8c59-b874c4ab9aff/TE_387412179998_002-and-MO_105008013807_000-1715725043/staged_job_files/repository/te/EquilibriumCrystalStructure_A_cP8_198_2a_N__TE_387412179998_002/] - [user=bwaters] - [host=acn180] - [PID=144121] - [date=Tue May 14 17:43:07 2024] - [aflow_anrl.cpp] EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): Contains duplicate Wyckoff letters with the same degrees of freedom: 0.0087585929000000006805,0,0 - [dir=/scratch.global/bwaters/jobs/bwaters/job-4c2ffb9a-b80c-4221-b520-24f162a4b979-007-8156ca28-1889-4242-8c59-b874c4ab9aff/TE_387412179998_002-and-MO_105008013807_000-1715725043/staged_job_files/repository/te/EquilibriumCrystalStructure_A_cP8_198_2a_N__TE_387412179998_002/] - [user=bwaters] - [host=acn180] - [PID=144121] - [date=Tue May 14 17:43:07 2024] - [aflow_anrl.cpp] EEEEE ----------------------------------------------------------------------------------------------------------------------------  No parameter sets in this group successfully added a property instance. Skipping this group.