element(s): ['C', 'Si', 'Ti'] AFLOW prototype label: A2BC3_hP12_194_f_b_af Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1226', '5.7346122', '0.57260417', '0.13633603'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si', 'Ti', 'Ti'] representative atom coordinates = [[0.33333333 0.66666667 0.07260417] [0. 0. 0.25 ] [0. 0. 0. ] [0.33333333 0.66666667 0.63633603]] spacegroup = 194 cell = [[3.1226, 0, 0], [-1.5613, 2.7042509258573, 0], [0, 0, 17.9069]] ========================================= Step Time Energy fmax BFGS: 0 16:01:16 -142.113312 43.1292 BFGS: 1 16:01:17 -151.665696 27.2600 BFGS: 2 16:01:17 -156.624341 20.3724 BFGS: 3 16:01:17 -160.179312 12.4131 BFGS: 4 16:01:17 -161.716672 7.9088 BFGS: 5 16:01:17 -162.499612 5.0532 BFGS: 6 16:01:17 -162.940164 3.4699 BFGS: 7 16:01:17 -163.195047 2.5435 BFGS: 8 16:01:17 -163.339640 1.7554 BFGS: 9 16:01:17 -163.417391 1.1002 BFGS: 10 16:01:17 -163.460823 0.7464 BFGS: 11 16:01:18 -163.494920 0.9944 BFGS: 12 16:01:18 -163.530753 1.1318 BFGS: 13 16:01:18 -163.570653 1.1880 BFGS: 14 16:01:18 -163.613731 1.1662 BFGS: 15 16:01:18 -163.658049 1.0772 BFGS: 16 16:01:18 -163.701671 0.9360 BFGS: 17 16:01:18 -163.739793 0.6985 BFGS: 18 16:01:19 -163.766962 0.3362 BFGS: 19 16:01:19 -163.772941 0.1489 BFGS: 20 16:01:19 -163.773793 0.0584 BFGS: 21 16:01:19 -163.774022 0.0129 BFGS: 22 16:01:20 -163.774026 0.0051 BFGS: 23 16:01:20 -163.774027 0.0013 BFGS: 24 16:01:20 -163.774027 0.0001 BFGS: 25 16:01:20 -163.774027 0.0000 BFGS: 26 16:01:20 -163.774027 0.0000 BFGS: 27 16:01:20 -163.774027 0.0000 BFGS: 28 16:01:20 -163.774027 0.0000 BFGS: 29 16:01:20 -163.774027 0.0000 Minimization converged after 29 steps. Maximum force component: 4.507845597967248e-09 eV/Angstrom Maximum stress component: 3.3594972264237565e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.33333330e-01 6.66666670e-01 7.46576224e-02] [6.66666663e-01 3.33333337e-01 5.74657622e-01] [6.66666663e-01 3.33333337e-01 9.25342378e-01] [3.33333330e-01 6.66666670e-01 4.25342378e-01] [9.99999997e-01 3.33333345e-09 2.50000000e-01] [9.99999997e-01 3.33333345e-09 7.50000000e-01] [9.99999997e-01 3.33333345e-09 2.47998933e-17] [9.99999997e-01 3.33333345e-09 5.00000000e-01] [3.33333330e-01 6.66666670e-01 6.49476964e-01] [6.66666663e-01 3.33333337e-01 1.49476964e-01] [6.66666663e-01 3.33333337e-01 3.50523036e-01] [3.33333330e-01 6.66666670e-01 8.50523036e-01]] cellpar = Cell([[3.0972154824776292, -6.267930835549708e-18, 3.722155741492652e-26], [-1.5486077412388146, 2.6822672888201042, 7.4443114828638e-26], [2.312817558965966e-25, 6.676529201399535e-25, 19.19025665527815]]) forces = [[-2.64693256e-30 1.76312300e-30 -4.50784560e-09] [ 2.48139401e-30 -1.47690370e-30 -4.50784560e-09] [ 2.59603105e-30 -1.67495901e-30 4.50784560e-09] [-4.09751677e-30 1.45486270e-30 4.50784560e-09] [ 6.10818052e-31 -3.52655967e-31 -1.26153694e-30] [-3.81761283e-31 3.08573971e-31 1.26153694e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.07190855e-31 6.11409262e-35 1.75736529e-09] [ 3.56331710e-31 -6.17086801e-31 1.75736529e-09] [-2.11798381e-35 -6.11409262e-35 -1.75736529e-09] [-1.40000317e-31 2.42389836e-31 -1.75736529e-09]] stress = [ 2.60418157e-11 2.60418157e-11 3.35949723e-11 4.20763200e-33 -7.54493906e-34 -8.82722549e-27] energy per atom = -13.64783556114327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0