element(s): ['Cu', 'Ti'] AFLOW prototype label: A4B3_tI14_139_2e_ae Parameter names: ['a', 'c/a', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1601', '6.5168824', '0.86640082', '0.57227128', '0.70712012'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.86640082] [0. 0. 0.57227128] [0. 0. 0. ] [0. 0. 0.70712012]] spacegroup = 139 cell = [[3.1601, 0, 0], [0, 3.1601, 0], [0, 0, 20.594]] ========================================= Step Time Energy fmax BFGS: 0 18:28:22 -59.518532 0.4122 BFGS: 1 18:28:22 -59.531533 0.3738 BFGS: 2 18:28:22 -59.600509 0.2751 BFGS: 3 18:28:22 -59.615257 0.3162 BFGS: 4 18:28:22 -59.630989 0.2980 BFGS: 5 18:28:22 -59.656528 0.2627 BFGS: 6 18:28:22 -59.666523 0.2294 BFGS: 7 18:28:22 -59.670130 0.1802 BFGS: 8 18:28:22 -59.672232 0.1515 BFGS: 9 18:28:22 -59.676157 0.1144 BFGS: 10 18:28:22 -59.680056 0.1261 BFGS: 11 18:28:22 -59.683755 0.1667 BFGS: 12 18:28:22 -59.687766 0.1782 BFGS: 13 18:28:22 -59.694776 0.1715 BFGS: 14 18:28:22 -59.703273 0.1956 BFGS: 15 18:28:22 -59.711637 0.1764 BFGS: 16 18:28:22 -59.718802 0.1244 BFGS: 17 18:28:22 -59.722747 0.0739 BFGS: 18 18:28:22 -59.723100 0.0602 BFGS: 19 18:28:22 -59.723426 0.0478 BFGS: 20 18:28:22 -59.723924 0.0508 BFGS: 21 18:28:22 -59.724880 0.0574 BFGS: 22 18:28:22 -59.725897 0.0433 BFGS: 23 18:28:22 -59.726407 0.0159 BFGS: 24 18:28:22 -59.726493 0.0030 BFGS: 25 18:28:22 -59.726498 0.0003 BFGS: 26 18:28:22 -59.726498 0.0000 BFGS: 27 18:28:22 -59.726498 0.0000 BFGS: 28 18:28:22 -59.726498 0.0000 BFGS: 29 18:28:22 -59.726498 0.0000 BFGS: 30 18:28:22 -59.726498 0.0000 Minimization converged after 30 steps. Maximum force component: 4.3655359657085504e-09 eV/Angstrom Maximum stress component: 1.737506334893157e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 3.20072576e-32 8.65821203e-01] [2.02972903e-33 2.00045360e-32 1.34178797e-01] [5.00000000e-01 5.00000000e-01 3.65821203e-01] [5.00000000e-01 5.00000000e-01 6.34178797e-01] [0.00000000e+00 0.00000000e+00 5.79123420e-01] [4.85805226e-33 6.40145153e-32 4.20876580e-01] [5.00000000e-01 5.00000000e-01 7.91234204e-02] [5.00000000e-01 5.00000000e-01 9.20876580e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.31075789e-33 4.80108864e-32 7.08058159e-01] [0.00000000e+00 8.00181441e-33 2.91941841e-01] [5.00000000e-01 5.00000000e-01 2.08058159e-01] [5.00000000e-01 5.00000000e-01 7.91941841e-01]] cellpar = Cell([[3.0807891852703215, -5.164120470763444e-37, -1.6340533523206093e-32], [-4.3346609736461514e-38, 3.080789185270322, 8.362846198181815e-17], [-1.635434254417427e-31, 5.48762201632396e-16, 21.075494542366883]]) forces = [[ 1.89868293e-32 -5.99114095e-26 -2.30092703e-09] [ 1.89868292e-32 5.99113906e-26 2.30092703e-09] [ 1.18667683e-32 -5.99114095e-26 -2.30092703e-09] [ 2.84802439e-32 5.99114095e-26 2.30092703e-09] [-3.79736586e-32 1.00075553e-25 3.84345309e-09] [-2.37335365e-32 -1.00075553e-25 -3.84345309e-09] [-1.89868293e-32 1.00075553e-25 3.84345309e-09] [ 2.98247561e-41 -1.00075553e-25 -3.84345309e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.37335362e-33 -1.13669529e-25 -4.36553597e-09] [-8.30673784e-33 1.13669491e-25 4.36553597e-09] [ 3.38760594e-41 -1.13669524e-25 -4.36553597e-09] [-3.38760594e-41 1.13669491e-25 4.36553597e-09]] stress = [ 3.57960811e-12 3.57960811e-12 1.73750633e-10 4.14665809e-25 -3.79673925e-34 -9.07235815e-49] energy per atom = -4.266178413306361 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0