element(s): ['Cd', 'S'] AFLOW prototype label: AB2_cP12_205_a_c Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3863', '0.40573037'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'S'] representative atom coordinates = [[0. 0. 0. ] [0.40573037 0.40573037 0.40573037]] spacegroup = 205 cell = [[6.3863, 0, 0], [0, 6.3863, 0], [0, 0, 6.3863]] ========================================= Step Time Energy fmax BFGS: 0 12:55:23 -40.040774 3.108024 BFGS: 1 12:55:23 -40.597690 4.030733 BFGS: 2 12:55:23 -41.125559 4.183895 BFGS: 3 12:55:24 -41.779072 4.060144 BFGS: 4 12:55:24 -42.381290 4.058230 BFGS: 5 12:55:24 -42.981478 3.939733 BFGS: 6 12:55:25 -43.598554 4.139602 BFGS: 7 12:55:25 -44.216088 4.305648 BFGS: 8 12:55:25 -44.844200 4.432731 BFGS: 9 12:55:25 -45.486480 4.535303 BFGS: 10 12:55:26 -46.142748 4.623179 BFGS: 11 12:55:26 -46.812065 4.701736 BFGS: 12 12:55:26 -47.493524 4.773833 BFGS: 13 12:55:26 -48.186457 4.849983 BFGS: 14 12:55:27 -48.891284 4.912074 BFGS: 15 12:55:27 -49.606516 4.973883 BFGS: 16 12:55:27 -50.331284 5.028294 BFGS: 17 12:55:28 -51.064793 5.078412 BFGS: 18 12:55:28 -51.806320 5.123826 BFGS: 19 12:55:28 -52.555227 5.165461 BFGS: 20 12:55:28 -53.310499 5.199277 BFGS: 21 12:55:29 -54.070985 5.226173 BFGS: 22 12:55:29 -54.835497 5.245267 BFGS: 23 12:55:29 -55.602696 5.255592 BFGS: 24 12:55:30 -56.371078 5.256080 BFGS: 25 12:55:30 -57.139225 5.249159 BFGS: 26 12:55:30 -57.905293 5.226148 BFGS: 27 12:55:31 -58.666990 5.188747 BFGS: 28 12:55:31 -59.422308 5.138761 BFGS: 29 12:55:31 -60.171656 5.106552 BFGS: 30 12:55:32 -60.911604 5.015180 BFGS: 31 12:55:32 -61.636470 4.901649 BFGS: 32 12:55:32 -62.344171 4.786680 BFGS: 33 12:55:33 -63.031474 4.621704 BFGS: 34 12:55:33 -63.692236 4.427270 BFGS: 35 12:55:33 -64.322580 4.222663 BFGS: 36 12:55:34 -64.919665 3.959513 BFGS: 37 12:55:34 -65.475129 3.657408 BFGS: 38 12:55:35 -65.984731 3.333018 BFGS: 39 12:55:35 -66.441166 2.937007 BFGS: 40 12:55:35 -66.835352 2.486284 BFGS: 41 12:55:36 -67.159014 1.975338 BFGS: 42 12:55:36 -67.407765 1.440103 BFGS: 43 12:55:37 -67.568573 0.791063 BFGS: 44 12:55:37 -67.629199 0.093857 BFGS: 45 12:55:37 -67.629568 0.049466 BFGS: 46 12:55:38 -67.629650 0.015497 BFGS: 47 12:55:38 -67.629664 0.001100 BFGS: 48 12:55:39 -67.629664 0.000107 BFGS: 49 12:55:39 -67.629664 0.000003 BFGS: 50 12:55:39 -67.629664 0.000000 BFGS: 51 12:55:40 -67.629664 0.000000 Minimization converged after 51 steps. Maximum force component: 8.725555107481642e-10 eV/Angstrom Maximum stress component: 7.834664145163376e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 2.24131167e-52 5.00000000e-01] [1.44084322e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.84456815e-01 3.84456815e-01 3.84456815e-01] [1.15543185e-01 6.15543185e-01 8.84456815e-01] [6.15543185e-01 8.84456815e-01 1.15543185e-01] [8.84456815e-01 1.15543185e-01 6.15543185e-01] [6.15543185e-01 6.15543185e-01 6.15543185e-01] [8.84456815e-01 3.84456815e-01 1.15543185e-01] [3.84456815e-01 1.15543185e-01 8.84456815e-01] [1.15543185e-01 8.84456815e-01 3.84456815e-01]] cellpar = Cell([[5.217188550673277, 1.5852466579131745e-36, 0.0], [1.2944859212814892e-36, 5.217188550673277, 0.0], [0.0, 0.0, 5.217188550673277]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.72555511e-10 -8.72555511e-10 -8.72555511e-10] [ 8.72555511e-10 8.72555511e-10 -8.72555511e-10] [ 8.72555511e-10 -8.72555511e-10 8.72555511e-10] [-8.72555511e-10 8.72555511e-10 8.72555511e-10] [ 8.72555511e-10 8.72555511e-10 8.72555511e-10] [-8.72555511e-10 -8.72555511e-10 8.72555511e-10] [-8.72555511e-10 8.72555511e-10 -8.72555511e-10] [ 8.72555511e-10 -8.72555511e-10 -8.72555511e-10]] stress = [ 7.83466415e-12 7.83466415e-12 7.83466415e-12 0.00000000e+00 0.00000000e+00 -8.41531611e-64] energy per atom = -5.635805310367356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0