element(s): ['Al', 'Ca'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0144'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[8.0144, 0, 0], [0, 8.0144, 0], [0, 0, 8.0144]] ========================================= Step Time Energy fmax BFGS: 0 17:12:59 -147.407012 9.412612 BFGS: 1 17:13:00 -148.823361 9.471848 BFGS: 2 17:13:01 -150.248507 9.529898 BFGS: 3 17:13:01 -151.682267 9.586676 BFGS: 4 17:13:01 -153.124442 9.642090 BFGS: 5 17:13:01 -154.574845 9.697092 BFGS: 6 17:13:01 -156.033359 9.749502 BFGS: 7 17:13:01 -157.499612 9.800249 BFGS: 8 17:13:01 -158.973346 9.849224 BFGS: 9 17:13:01 -160.454285 9.896313 BFGS: 10 17:13:01 -161.942139 9.941398 BFGS: 11 17:13:01 -163.436598 9.984355 BFGS: 12 17:13:02 -164.937333 10.025054 BFGS: 13 17:13:02 -166.443995 10.063362 BFGS: 14 17:13:02 -167.956215 10.099137 BFGS: 15 17:13:02 -169.473602 10.132232 BFGS: 16 17:13:03 -170.995743 10.162494 BFGS: 17 17:13:03 -172.522200 10.189763 BFGS: 18 17:13:04 -174.052514 10.213873 BFGS: 19 17:13:05 -175.586196 10.234648 BFGS: 20 17:13:05 -177.122732 10.251909 BFGS: 21 17:13:05 -178.661583 10.265465 BFGS: 22 17:13:06 -180.202199 10.275663 BFGS: 23 17:13:06 -181.744386 10.291068 BFGS: 24 17:13:06 -183.288206 10.292451 BFGS: 25 17:13:06 -184.831894 10.289289 BFGS: 26 17:13:06 -186.374754 10.281350 BFGS: 27 17:13:07 -187.916048 10.268389 BFGS: 28 17:13:07 -189.455007 10.250153 BFGS: 29 17:13:07 -190.990817 10.226376 BFGS: 30 17:13:07 -192.522629 10.196783 BFGS: 31 17:13:07 -194.049547 10.161085 BFGS: 32 17:13:07 -195.570634 10.118982 BFGS: 33 17:13:08 -197.084906 10.070162 BFGS: 34 17:13:08 -198.591330 10.014298 BFGS: 35 17:13:08 -200.088826 9.951051 BFGS: 36 17:13:08 -201.576259 9.880064 BFGS: 37 17:13:08 -203.052440 9.800969 BFGS: 38 17:13:09 -204.516125 9.713381 BFGS: 39 17:13:09 -205.966009 9.616897 BFGS: 40 17:13:09 -207.402376 9.534254 BFGS: 41 17:13:10 -208.824001 9.419077 BFGS: 42 17:13:10 -210.227589 9.293700 BFGS: 43 17:13:10 -211.611577 9.157651 BFGS: 44 17:13:10 -212.974326 9.010434 BFGS: 45 17:13:10 -214.314123 8.851534 BFGS: 46 17:13:11 -215.629175 8.680413 BFGS: 47 17:13:11 -216.917651 8.496899 BFGS: 48 17:13:11 -218.177563 8.299640 BFGS: 49 17:13:11 -219.406845 8.088409 BFGS: 50 17:13:12 -220.603658 7.878251 BFGS: 51 17:13:12 -221.767527 7.637402 BFGS: 52 17:13:12 -222.894081 7.380599 BFGS: 53 17:13:13 -223.980873 7.107123 BFGS: 54 17:13:13 -225.025347 6.816227 BFGS: 55 17:13:13 -226.024831 6.507127 BFGS: 56 17:13:13 -226.976534 6.179010 BFGS: 57 17:13:13 -227.877540 5.831026 BFGS: 58 17:13:13 -228.724804 5.462291 BFGS: 59 17:13:13 -229.520389 5.120465 BFGS: 60 17:13:13 -230.257973 4.709429 BFGS: 61 17:13:13 -230.932001 4.273589 BFGS: 62 17:13:13 -231.538816 3.813077 BFGS: 63 17:13:14 -232.074636 3.326801 BFGS: 64 17:13:14 -232.535511 2.813624 BFGS: 65 17:13:14 -232.917319 2.272358 BFGS: 66 17:13:14 -233.215753 1.701767 BFGS: 67 17:13:14 -233.426318 1.100560 BFGS: 68 17:13:14 -233.544322 0.467389 BFGS: 69 17:13:14 -233.569188 0.021325 BFGS: 70 17:13:14 -233.569239 0.000387 BFGS: 71 17:13:14 -233.569239 0.000000 BFGS: 72 17:13:15 -233.569239 0.000000 Minimization converged after 72 steps. Maximum force component: 8.577374489741204e-30 eV/Angstrom Maximum stress component: 2.9315361393890994e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.96703358e-33 4.05253250e-33] [0.00000000e+00 7.62830074e-33 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.867229844401732, 2.1932361443978084e-32, -9.516637642286893e-33], [-2.575038431360941e-32, 6.867229844401732, -2.5413240482227764e-17], [1.3918423709925594e-32, -2.5413240482227752e-17, 6.867229844401732]]) forces = [[ 4.51440763e-30 -2.25720381e-30 9.02881525e-31] [-5.86872991e-30 -4.06296686e-30 2.93436496e-30] [-4.51440763e-31 7.22305220e-30 -4.51440763e-30] [-3.16008534e-30 4.28868724e-30 2.25720381e-30] [ 5.41728915e-30 2.03148343e-30 -3.61152610e-30] [ 1.35432229e-30 -4.06296686e-30 -6.32017068e-30] [-1.80576305e-30 5.41728915e-30 -3.61152610e-30] [ 3.16008534e-30 4.51440763e-31 4.74012801e-30] [-9.02881525e-31 6.77161144e-31 -2.70864458e-30] [-9.02881525e-31 -1.35432229e-30 -7.67449296e-30] [ 1.80576305e-30 -2.25720381e-30 -4.51440763e-31] [-4.51440763e-31 6.32017068e-30 -8.57737449e-30] [ 1.80576305e-30 -2.25720381e-30 3.38580572e-30] [ 9.02881525e-31 6.54589106e-30 1.58004267e-30] [ 1.80576305e-30 -1.35432229e-30 4.96584839e-30] [ 4.51440763e-30 9.02881525e-31 2.70864458e-30] [ 1.01574172e-30 -1.12860191e-31 -5.64300953e-31] [ 2.25720381e-31 2.20077372e-30 5.07870858e-31] [ 5.64300953e-31 -1.86219315e-30 -9.02881525e-31] [-4.51440763e-31 7.90021335e-31 7.90021335e-31] [-1.35432229e-30 5.64300953e-31 7.90021335e-31] [ 1.46718248e-30 -1.35432229e-30 1.01574172e-30] [-6.77161144e-31 6.77161144e-31 1.12860191e-30] [ 7.90021335e-31 -1.01574172e-30 1.35432229e-30]] stress = [-2.93153614e-13 -2.93153614e-13 -2.93153614e-13 -2.65407115e-29 -2.17809113e-35 2.50628731e-51] energy per atom = -9.7320516182818 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0