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 14:07:24 -40.040774 3.108024 BFGS: 1 14:07:25 -40.597690 4.030733 BFGS: 2 14:07:25 -41.125559 4.183895 BFGS: 3 14:07:25 -41.779072 4.060144 BFGS: 4 14:07:25 -42.381290 4.058230 BFGS: 5 14:07:25 -42.981478 3.939733 BFGS: 6 14:07:25 -43.598554 4.139602 BFGS: 7 14:07:25 -44.216088 4.305648 BFGS: 8 14:07:25 -44.844200 4.432731 BFGS: 9 14:07:25 -45.486480 4.535303 BFGS: 10 14:07:25 -46.142748 4.623179 BFGS: 11 14:07:25 -46.812065 4.701736 BFGS: 12 14:07:25 -47.493524 4.773833 BFGS: 13 14:07:25 -48.186457 4.849983 BFGS: 14 14:07:25 -48.891284 4.912074 BFGS: 15 14:07:25 -49.606516 4.973883 BFGS: 16 14:07:25 -50.331284 5.028294 BFGS: 17 14:07:25 -51.064793 5.078412 BFGS: 18 14:07:25 -51.806320 5.123826 BFGS: 19 14:07:25 -52.555227 5.165461 BFGS: 20 14:07:25 -53.310499 5.199277 BFGS: 21 14:07:25 -54.070985 5.226173 BFGS: 22 14:07:25 -54.835497 5.245267 BFGS: 23 14:07:25 -55.602696 5.255592 BFGS: 24 14:07:25 -56.371078 5.256080 BFGS: 25 14:07:26 -57.139225 5.249159 BFGS: 26 14:07:26 -57.905293 5.226148 BFGS: 27 14:07:26 -58.666990 5.188747 BFGS: 28 14:07:26 -59.422308 5.138761 BFGS: 29 14:07:26 -60.171656 5.106552 BFGS: 30 14:07:26 -60.911604 5.015180 BFGS: 31 14:07:27 -61.636470 4.901649 BFGS: 32 14:07:27 -62.344171 4.786680 BFGS: 33 14:07:27 -63.031474 4.621704 BFGS: 34 14:07:28 -63.692236 4.427270 BFGS: 35 14:07:28 -64.322580 4.222663 BFGS: 36 14:07:28 -64.919665 3.959513 BFGS: 37 14:07:29 -65.475129 3.657408 BFGS: 38 14:07:29 -65.984731 3.333018 BFGS: 39 14:07:29 -66.441166 2.937007 BFGS: 40 14:07:29 -66.835352 2.486284 BFGS: 41 14:07:29 -67.159014 1.975338 BFGS: 42 14:07:29 -67.407765 1.440103 BFGS: 43 14:07:30 -67.568573 0.791063 BFGS: 44 14:07:30 -67.629199 0.093857 BFGS: 45 14:07:31 -67.629568 0.049466 BFGS: 46 14:07:31 -67.629650 0.015497 BFGS: 47 14:07:32 -67.629664 0.001100 BFGS: 48 14:07:33 -67.629664 0.000107 BFGS: 49 14:07:33 -67.629664 0.000003 BFGS: 50 14:07:33 -67.629664 0.000000 BFGS: 51 14:07:33 -67.629664 0.000000 Minimization converged after 51 steps. Maximum force component: 8.726242564714884e-10 eV/Angstrom Maximum stress component: 7.832406665741638e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0. 0. 0. ] [0.5 0. 0.5 ] [0. 0.5 0.5 ] [0.5 0.5 0. ] [0.38445682 0.38445682 0.38445682] [0.11554318 0.61554318 0.88445682] [0.61554318 0.88445682 0.11554318] [0.88445682 0.11554318 0.61554318] [0.61554318 0.61554318 0.61554318] [0.88445682 0.38445682 0.11554318] [0.38445682 0.11554318 0.88445682] [0.11554318 0.88445682 0.38445682]] cellpar = Cell([[5.217188550673277, -1.99147109978474e-36, 0.0], [-2.3788584725830795e-37, 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] [-8.72624256e-10 -8.72624256e-10 -8.72624256e-10] [ 8.72624256e-10 8.72624256e-10 -8.72624256e-10] [ 8.72624256e-10 -8.72624256e-10 8.72624256e-10] [-8.72624256e-10 8.72624256e-10 8.72624256e-10] [ 8.72624256e-10 8.72624256e-10 8.72624256e-10] [-8.72624256e-10 -8.72624256e-10 8.72624256e-10] [-8.72624256e-10 8.72624256e-10 -8.72624256e-10] [ 8.72624256e-10 -8.72624256e-10 -8.72624256e-10]] stress = [ 7.83240667e-12 7.83240667e-12 7.83240667e-12 0.00000000e+00 0.00000000e+00 -3.86425792e-32] energy per atom = -5.63580531036735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0