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 17:23:05 -40.040774 3.1080 BFGS: 1 17:23:05 -40.597690 4.0307 BFGS: 2 17:23:05 -41.125559 4.1839 BFGS: 3 17:23:05 -41.779072 4.0601 BFGS: 4 17:23:05 -42.381290 4.0582 BFGS: 5 17:23:05 -42.981478 3.9397 BFGS: 6 17:23:05 -43.598554 4.1396 BFGS: 7 17:23:05 -44.216088 4.3056 BFGS: 8 17:23:05 -44.844200 4.4327 BFGS: 9 17:23:05 -45.486480 4.5353 BFGS: 10 17:23:05 -46.142748 4.6232 BFGS: 11 17:23:05 -46.812065 4.7017 BFGS: 12 17:23:05 -47.493524 4.7738 BFGS: 13 17:23:05 -48.186457 4.8500 BFGS: 14 17:23:05 -48.891284 4.9121 BFGS: 15 17:23:05 -49.606516 4.9739 BFGS: 16 17:23:05 -50.331284 5.0283 BFGS: 17 17:23:05 -51.064793 5.0784 BFGS: 18 17:23:06 -51.806320 5.1238 BFGS: 19 17:23:06 -52.555227 5.1655 BFGS: 20 17:23:06 -53.310499 5.1993 BFGS: 21 17:23:06 -54.070985 5.2262 BFGS: 22 17:23:06 -54.835497 5.2453 BFGS: 23 17:23:06 -55.602696 5.2556 BFGS: 24 17:23:06 -56.371078 5.2561 BFGS: 25 17:23:06 -57.139225 5.2492 BFGS: 26 17:23:06 -57.905293 5.2261 BFGS: 27 17:23:06 -58.666990 5.1887 BFGS: 28 17:23:06 -59.422308 5.1388 BFGS: 29 17:23:06 -60.171656 5.1066 BFGS: 30 17:23:06 -60.911604 5.0152 BFGS: 31 17:23:06 -61.636470 4.9016 BFGS: 32 17:23:06 -62.344171 4.7867 BFGS: 33 17:23:07 -63.031474 4.6217 BFGS: 34 17:23:07 -63.692236 4.4273 BFGS: 35 17:23:07 -64.322580 4.2227 BFGS: 36 17:23:07 -64.919665 3.9595 BFGS: 37 17:23:07 -65.475129 3.6574 BFGS: 38 17:23:07 -65.984731 3.3330 BFGS: 39 17:23:07 -66.441166 2.9370 BFGS: 40 17:23:07 -66.835352 2.4863 BFGS: 41 17:23:07 -67.159014 1.9753 BFGS: 42 17:23:07 -67.407765 1.4401 BFGS: 43 17:23:08 -67.568573 0.7911 BFGS: 44 17:23:08 -67.629199 0.0939 BFGS: 45 17:23:08 -67.629568 0.0495 BFGS: 46 17:23:08 -67.629650 0.0155 BFGS: 47 17:23:08 -67.629664 0.0011 BFGS: 48 17:23:08 -67.629664 0.0001 BFGS: 49 17:23:08 -67.629664 0.0000 BFGS: 50 17:23:08 -67.629664 0.0000 BFGS: 51 17:23:08 -67.629664 0.0000 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