element(s): ['As'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7069', '3.081119', '1.2628072', '0.89382466', '0.06854721'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['As'] representative atom coordinates = [[0. 0.89382466 0.06854721]] spacegroup = 64 cell = [[3.7069, 0, 0], [0, 11.4214, 0], [0, 0, 4.6811]] ========================================= Step Time Energy fmax BFGS: 0 16:41:10 -74.137467 13.4240 BFGS: 1 16:41:10 -76.337322 13.2379 BFGS: 2 16:41:10 -78.218302 13.0713 BFGS: 3 16:41:10 -79.899378 12.9343 BFGS: 4 16:41:10 -81.480561 12.8118 BFGS: 5 16:41:10 -83.017565 12.7129 BFGS: 6 16:41:10 -84.541518 12.6760 BFGS: 7 16:41:10 -86.057742 12.5697 BFGS: 8 16:41:10 -87.573640 12.4464 BFGS: 9 16:41:10 -89.086030 12.2987 BFGS: 10 16:41:10 -90.593821 12.1292 BFGS: 11 16:41:11 -92.094017 11.9349 BFGS: 12 16:41:11 -93.584907 11.7187 BFGS: 13 16:41:11 -95.064171 11.4747 BFGS: 14 16:41:11 -96.528526 11.2184 BFGS: 15 16:41:11 -97.972751 10.9465 BFGS: 16 16:41:11 -99.403883 10.7017 BFGS: 17 16:41:11 -100.808066 11.6023 BFGS: 18 16:41:11 -102.196316 13.0690 BFGS: 19 16:41:11 -103.528256 14.5075 BFGS: 20 16:41:11 -104.867250 16.1269 BFGS: 21 16:41:11 -106.146186 17.6860 BFGS: 22 16:41:11 -107.395224 19.3325 BFGS: 23 16:41:11 -108.594883 20.9591 BFGS: 24 16:41:11 -109.757919 22.6160 BFGS: 25 16:41:11 -110.879951 24.2680 BFGS: 26 16:41:11 -111.968644 25.9297 BFGS: 27 16:41:11 -113.026640 27.5926 BFGS: 28 16:41:11 -114.060715 29.2761 BFGS: 29 16:41:11 -115.076336 30.9705 BFGS: 30 16:41:11 -116.076830 32.6880 BFGS: 31 16:41:11 -117.066039 34.4408 BFGS: 32 16:41:11 -118.046448 36.2307 BFGS: 33 16:41:11 -119.032157 38.1002 BFGS: 34 16:41:11 -120.021948 40.0402 BFGS: 35 16:41:11 -121.019057 42.0792 BFGS: 36 16:41:11 -122.020900 44.1798 BFGS: 37 16:41:11 -123.038264 46.4274 BFGS: 38 16:41:11 -124.062395 48.6575 BFGS: 39 16:41:11 -125.116565 51.1292 BFGS: 40 16:41:11 -126.194537 53.5426 BFGS: 41 16:41:11 -127.340101 56.1751 BFGS: 42 16:41:11 -128.566055 58.8104 BFGS: 43 16:41:11 -129.881334 61.6069 BFGS: 44 16:41:11 -131.276931 64.3294 BFGS: 45 16:41:11 -132.631527 66.7874 BFGS: 46 16:41:11 -133.987254 69.0268 BFGS: 47 16:41:11 -135.357378 71.1165 BFGS: 48 16:41:11 -136.758629 73.0928 BFGS: 49 16:41:11 -138.205671 74.9897 BFGS: 50 16:41:11 -139.693887 76.8505 BFGS: 51 16:41:11 -141.207768 78.6938 BFGS: 52 16:41:11 -142.792189 80.5034 BFGS: 53 16:41:11 -144.454308 82.2840 BFGS: 54 16:41:11 -146.213144 84.0075 BFGS: 55 16:41:11 -148.089720 85.6521 BFGS: 56 16:41:11 -150.104045 87.2023 BFGS: 57 16:41:11 -152.267493 88.6219 BFGS: 58 16:41:11 -154.645917 89.8348 BFGS: 59 16:41:12 -157.269633 90.7723 BFGS: 60 16:41:12 -160.186140 91.3252 BFGS: 61 16:41:12 -163.434673 91.3560 BFGS: 62 16:41:12 -167.163448 90.5610 BFGS: 63 16:41:12 -171.310534 88.7148 BFGS: 64 16:41:12 -176.212938 84.9500 BFGS: 65 16:41:12 -181.494266 82.7119 BFGS: 66 16:41:12 -188.119917 78.8103 BFGS: 67 16:41:12 -195.085511 81.8403 BFGS: 68 16:41:13 -203.587260 81.2346 BFGS: 69 16:41:13 -211.674076 65.1337 BFGS: 70 16:41:13 -216.471363 52.8649 BFGS: 71 16:41:13 -220.585721 40.7802 BFGS: 72 16:41:13 -223.266644 30.9046 BFGS: 73 16:41:13 -225.336943 21.7237 BFGS: 74 16:41:13 -226.557889 13.9403 BFGS: 75 16:41:13 -227.211682 7.1760 BFGS: 76 16:41:13 -227.377627 9.4794 BFGS: 77 16:41:13 -227.427357 10.1511 BFGS: 78 16:41:14 -227.511852 11.3680 BFGS: 79 16:41:14 -227.567601 11.8469 BFGS: 80 16:41:14 -227.791589 12.3812 BFGS: 81 16:41:14 -228.108006 11.4344 BFGS: 82 16:41:14 -228.436280 8.5233 BFGS: 83 16:41:14 -228.750313 5.1660 BFGS: 84 16:41:14 -228.892828 1.5272 BFGS: 85 16:41:14 -228.914846 0.7241 BFGS: 86 16:41:14 -228.918258 0.5229 BFGS: 87 16:41:14 -228.919814 0.1011 BFGS: 88 16:41:14 -228.919874 0.0173 BFGS: 89 16:41:14 -228.919877 0.0059 BFGS: 90 16:41:14 -228.919878 0.0013 BFGS: 91 16:41:14 -228.919878 0.0002 BFGS: 92 16:41:14 -228.919878 0.0000 BFGS: 93 16:41:14 -228.919878 0.0000 BFGS: 94 16:41:14 -228.919878 0.0000 BFGS: 95 16:41:14 -228.919878 0.0000 Minimization converged after 95 steps. Maximum force component: 1.2506318197931185e-09 eV/Angstrom Maximum stress component: 1.220384654762837e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'] basis = [[1.91426903e-33 8.66765604e-01 7.19341333e-14] [3.37281845e-33 6.33234396e-01 5.00000000e-01] [0.00000000e+00 3.66765604e-01 5.00000000e-01] [0.00000000e+00 1.33234396e-01 1.00000000e+00] [5.00000000e-01 3.66765604e-01 7.19302567e-14] [5.00000000e-01 1.33234396e-01 5.00000000e-01] [5.00000000e-01 8.66765604e-01 5.00000000e-01] [5.00000000e-01 6.33234396e-01 1.00000000e+00]] cellpar = Cell([[2.334755178076032, 7.735352830359231e-35, 0.0], [3.385774566173794e-33, 8.42068500375063, 0.0], [0.0, 0.0, 3.9360581355505198]]) forces = [[ 2.30224635e-31 -1.25063182e-09 -1.73392228e-10] [-4.60449271e-31 1.25063182e-09 -1.73392228e-10] [-2.30224635e-31 -1.25063182e-09 1.73392228e-10] [ 4.60449271e-31 1.25063182e-09 1.73392228e-10] [-5.02851894e-43 -1.25063182e-09 -1.73392228e-10] [-4.60449271e-31 1.25063182e-09 -1.73392228e-10] [-5.02851894e-43 -1.25063182e-09 1.73392228e-10] [ 4.60449271e-31 1.25063182e-09 1.73392228e-10]] stress = [ 3.44445593e-11 -1.22038465e-10 -7.70079901e-12 0.00000000e+00 0.00000000e+00 -6.52141560e-43] energy per atom = -28.614984723862044 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.