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 15:50:09 -74.137467 13.424024 BFGS: 1 15:50:09 -76.337322 13.237890 BFGS: 2 15:50:09 -78.218302 13.071302 BFGS: 3 15:50:09 -79.899378 12.934321 BFGS: 4 15:50:09 -81.480561 12.811768 BFGS: 5 15:50:09 -83.017565 12.712933 BFGS: 6 15:50:09 -84.541518 12.676042 BFGS: 7 15:50:09 -86.057742 12.569688 BFGS: 8 15:50:09 -87.573640 12.446423 BFGS: 9 15:50:09 -89.086030 12.298656 BFGS: 10 15:50:09 -90.593821 12.129233 BFGS: 11 15:50:09 -92.094017 11.934914 BFGS: 12 15:50:09 -93.584907 11.718706 BFGS: 13 15:50:09 -95.064171 11.474731 BFGS: 14 15:50:09 -96.528526 11.218376 BFGS: 15 15:50:09 -97.972751 10.946532 BFGS: 16 15:50:09 -99.403883 10.701663 BFGS: 17 15:50:09 -100.808066 11.602287 BFGS: 18 15:50:09 -102.196316 13.068969 BFGS: 19 15:50:09 -103.528256 14.507543 BFGS: 20 15:50:09 -104.867250 16.126900 BFGS: 21 15:50:09 -106.146186 17.685958 BFGS: 22 15:50:09 -107.395224 19.332498 BFGS: 23 15:50:09 -108.594883 20.959059 BFGS: 24 15:50:09 -109.757919 22.616021 BFGS: 25 15:50:09 -110.879951 24.268048 BFGS: 26 15:50:09 -111.968644 25.929699 BFGS: 27 15:50:09 -113.026640 27.592556 BFGS: 28 15:50:09 -114.060715 29.276132 BFGS: 29 15:50:09 -115.076336 30.970457 BFGS: 30 15:50:09 -116.076830 32.687951 BFGS: 31 15:50:09 -117.066039 34.440834 BFGS: 32 15:50:09 -118.046448 36.230741 BFGS: 33 15:50:09 -119.032157 38.100160 BFGS: 34 15:50:09 -120.021948 40.040225 BFGS: 35 15:50:09 -121.019057 42.079165 BFGS: 36 15:50:09 -122.020900 44.179838 BFGS: 37 15:50:09 -123.038264 46.427358 BFGS: 38 15:50:09 -124.062395 48.657465 BFGS: 39 15:50:10 -125.116565 51.129230 BFGS: 40 15:50:10 -126.194537 53.542617 BFGS: 41 15:50:10 -127.340101 56.175096 BFGS: 42 15:50:10 -128.566055 58.810359 BFGS: 43 15:50:10 -129.881334 61.606905 BFGS: 44 15:50:10 -131.276931 64.329351 BFGS: 45 15:50:10 -132.631527 66.787444 BFGS: 46 15:50:10 -133.987254 69.026797 BFGS: 47 15:50:10 -135.357378 71.116480 BFGS: 48 15:50:10 -136.758629 73.092781 BFGS: 49 15:50:10 -138.205671 74.989710 BFGS: 50 15:50:10 -139.693887 76.850507 BFGS: 51 15:50:10 -141.207768 78.693780 BFGS: 52 15:50:10 -142.792189 80.503427 BFGS: 53 15:50:10 -144.454308 82.284031 BFGS: 54 15:50:10 -146.213144 84.007456 BFGS: 55 15:50:10 -148.089720 85.652140 BFGS: 56 15:50:10 -150.104045 87.202320 BFGS: 57 15:50:10 -152.267493 88.621942 BFGS: 58 15:50:10 -154.645917 89.834799 BFGS: 59 15:50:10 -157.269633 90.772312 BFGS: 60 15:50:10 -160.186140 91.325152 BFGS: 61 15:50:10 -163.434673 91.355988 BFGS: 62 15:50:10 -167.163448 90.561036 BFGS: 63 15:50:10 -171.310534 88.714812 BFGS: 64 15:50:10 -176.212938 84.950021 BFGS: 65 15:50:10 -181.494266 82.711885 BFGS: 66 15:50:10 -188.119917 78.810296 BFGS: 67 15:50:10 -195.085511 81.840261 BFGS: 68 15:50:10 -203.587260 81.234599 BFGS: 69 15:50:10 -211.674076 65.133651 BFGS: 70 15:50:10 -216.471363 52.864927 BFGS: 71 15:50:10 -220.585721 40.780187 BFGS: 72 15:50:10 -223.266644 30.904572 BFGS: 73 15:50:10 -225.336943 21.723739 BFGS: 74 15:50:10 -226.557889 13.940318 BFGS: 75 15:50:10 -227.211682 7.176017 BFGS: 76 15:50:10 -227.377627 9.479404 BFGS: 77 15:50:10 -227.427357 10.151064 BFGS: 78 15:50:10 -227.511852 11.367951 BFGS: 79 15:50:10 -227.567601 11.846872 BFGS: 80 15:50:10 -227.791589 12.381157 BFGS: 81 15:50:10 -228.108006 11.434423 BFGS: 82 15:50:10 -228.436280 8.523322 BFGS: 83 15:50:10 -228.750313 5.165978 BFGS: 84 15:50:10 -228.892828 1.527197 BFGS: 85 15:50:11 -228.914846 0.724129 BFGS: 86 15:50:11 -228.918258 0.522919 BFGS: 87 15:50:11 -228.919814 0.101058 BFGS: 88 15:50:11 -228.919874 0.017290 BFGS: 89 15:50:11 -228.919877 0.005891 BFGS: 90 15:50:11 -228.919878 0.001321 BFGS: 91 15:50:11 -228.919878 0.000227 BFGS: 92 15:50:11 -228.919878 0.000034 BFGS: 93 15:50:11 -228.919878 0.000002 BFGS: 94 15:50:11 -228.919878 0.000000 BFGS: 95 15:50:11 -228.919878 0.000000 Minimization converged after 95 steps. Maximum force component: 1.250787455594195e-09 eV/Angstrom Maximum stress component: 1.2202770128674428e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'] basis = [[0.00000000e+00 8.66765604e-01 7.19078510e-14] [0.00000000e+00 6.33234396e-01 5.00000000e-01] [0.00000000e+00 3.66765604e-01 5.00000000e-01] [2.20871498e-33 1.33234396e-01 1.00000000e+00] [5.00000000e-01 3.66765604e-01 7.19069966e-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, 1.7161200127642435e-34, 0.0], [1.1056307759632065e-33, 8.42068500375063, 0.0], [0.0, 0.0, 3.936058135550519]]) forces = [[-1.64227626e-43 -1.25078746e-09 -1.73275432e-10] [ 1.64227626e-43 1.25078746e-09 -1.73275432e-10] [-1.64227626e-43 -1.25078746e-09 1.73275432e-10] [ 1.64227626e-43 1.25078746e-09 1.73275432e-10] [-1.64227626e-43 -1.25078746e-09 -1.73275432e-10] [ 1.64227626e-43 1.25078746e-09 -1.73275432e-10] [-1.64227626e-43 -1.25078746e-09 1.73275432e-10] [ 1.64227626e-43 1.25078746e-09 1.73275432e-10]] stress = [ 3.44409539e-11 -1.22027701e-10 -7.71539098e-12 0.00000000e+00 0.00000000e+00 -2.12939142e-43] energy per atom = -28.614984723862037 =============================================== 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.