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 16:10:01 -147.407012 9.4126 BFGS: 1 16:10:02 -148.823361 9.4718 BFGS: 2 16:10:02 -150.248507 9.5299 BFGS: 3 16:10:02 -151.682267 9.5867 BFGS: 4 16:10:02 -153.124442 9.6421 BFGS: 5 16:10:02 -154.574845 9.6971 BFGS: 6 16:10:02 -156.033359 9.7495 BFGS: 7 16:10:03 -157.499612 9.8002 BFGS: 8 16:10:03 -158.973346 9.8492 BFGS: 9 16:10:03 -160.454285 9.8963 BFGS: 10 16:10:03 -161.942139 9.9414 BFGS: 11 16:10:03 -163.436598 9.9844 BFGS: 12 16:10:03 -164.937333 10.0251 BFGS: 13 16:10:03 -166.443995 10.0634 BFGS: 14 16:10:03 -167.956215 10.0991 BFGS: 15 16:10:03 -169.473602 10.1322 BFGS: 16 16:10:03 -170.995743 10.1625 BFGS: 17 16:10:03 -172.522200 10.1898 BFGS: 18 16:10:03 -174.052514 10.2139 BFGS: 19 16:10:03 -175.586196 10.2346 BFGS: 20 16:10:03 -177.122732 10.2519 BFGS: 21 16:10:03 -178.661583 10.2655 BFGS: 22 16:10:03 -180.202199 10.2757 BFGS: 23 16:10:04 -181.744386 10.2911 BFGS: 24 16:10:04 -183.288206 10.2925 BFGS: 25 16:10:04 -184.831894 10.2893 BFGS: 26 16:10:04 -186.374754 10.2814 BFGS: 27 16:10:05 -187.916048 10.2684 BFGS: 28 16:10:05 -189.455007 10.2502 BFGS: 29 16:10:05 -190.990817 10.2264 BFGS: 30 16:10:05 -192.522629 10.1968 BFGS: 31 16:10:06 -194.049547 10.1611 BFGS: 32 16:10:06 -195.570634 10.1190 BFGS: 33 16:10:06 -197.084906 10.0702 BFGS: 34 16:10:07 -198.591330 10.0143 BFGS: 35 16:10:07 -200.088826 9.9511 BFGS: 36 16:10:07 -201.576259 9.8801 BFGS: 37 16:10:07 -203.052440 9.8010 BFGS: 38 16:10:08 -204.516125 9.7134 BFGS: 39 16:10:08 -205.966009 9.6169 BFGS: 40 16:10:08 -207.402376 9.5343 BFGS: 41 16:10:08 -208.824001 9.4191 BFGS: 42 16:10:09 -210.227589 9.2937 BFGS: 43 16:10:09 -211.611577 9.1577 BFGS: 44 16:10:09 -212.974326 9.0104 BFGS: 45 16:10:09 -214.314123 8.8515 BFGS: 46 16:10:10 -215.629175 8.6804 BFGS: 47 16:10:10 -216.917651 8.4969 BFGS: 48 16:10:10 -218.177563 8.2996 BFGS: 49 16:10:10 -219.406845 8.0884 BFGS: 50 16:10:10 -220.603658 7.8783 BFGS: 51 16:10:10 -221.767527 7.6374 BFGS: 52 16:10:10 -222.894081 7.3806 BFGS: 53 16:10:11 -223.980873 7.1071 BFGS: 54 16:10:11 -225.025347 6.8162 BFGS: 55 16:10:11 -226.024831 6.5071 BFGS: 56 16:10:11 -226.976534 6.1790 BFGS: 57 16:10:11 -227.877540 5.8310 BFGS: 58 16:10:11 -228.724804 5.4623 BFGS: 59 16:10:11 -229.520389 5.1205 BFGS: 60 16:10:11 -230.257973 4.7094 BFGS: 61 16:10:11 -230.932001 4.2736 BFGS: 62 16:10:11 -231.538816 3.8131 BFGS: 63 16:10:11 -232.074636 3.3268 BFGS: 64 16:10:11 -232.535511 2.8136 BFGS: 65 16:10:11 -232.917319 2.2724 BFGS: 66 16:10:11 -233.215753 1.7018 BFGS: 67 16:10:12 -233.426318 1.1006 BFGS: 68 16:10:12 -233.544322 0.4674 BFGS: 69 16:10:12 -233.569188 0.0213 BFGS: 70 16:10:12 -233.569239 0.0004 BFGS: 71 16:10:12 -233.569239 0.0000 BFGS: 72 16:10:12 -233.569239 0.0000 Minimization converged after 72 steps. Maximum force component: 7.223052201887331e-30 eV/Angstrom Maximum stress component: 2.9300460174242223e-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 8.45243632e-33 9.49916369e-33] [0.00000000e+00 4.03851216e-33 5.00000000e-01] [3.70853453e-33 5.00000000e-01 7.17957716e-33] [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, -1.9193827016130186e-33, -1.9009759807687667e-32], [5.059871845417998e-33, 6.867229844401732, 3.6068148926692973e-17], [9.069870262593979e-33, 3.6068148926692955e-17, 6.867229844401732]]) forces = [[-4.51440763e-31 2.25720381e-31 -1.80576305e-30] [ 1.12860191e-30 -1.80576305e-30 -1.58004267e-30] [-3.38580572e-30 -1.06697822e-47 -2.03148343e-30] [ 9.02881525e-31 1.80576305e-30 4.51440763e-31] [-1.58004267e-30 -3.38580572e-31 2.37006400e-30] [ 2.70864458e-30 -1.58004267e-30 1.80576305e-30] [-9.02881525e-31 -7.22305220e-30 -2.48292419e-30] [ 1.12860191e-31 -6.77161144e-31 -5.64300953e-31] [ 2.09306450e-63 2.03148343e-30 4.51440763e-31] [ 2.25720381e-30 -2.70864458e-30 6.77161144e-31] [-4.51440763e-31 4.96584839e-30 -2.25720381e-30] [-3.16008534e-30 1.12860191e-30 -4.51440763e-31] [ 2.25720381e-31 4.51440763e-31 -6.77161144e-31] [ 1.01574172e-30 9.02881525e-31 -2.48292419e-30] [ 4.62564813e-63 -3.83724648e-30 5.64300953e-30] [ 4.51440763e-31 -4.51440763e-31 -1.80576305e-30] [-4.51440763e-31 -9.02881525e-31 3.80903143e-31] [ 9.02881525e-31 9.87526668e-32 -2.25720381e-31] [-4.93763334e-31 5.64300953e-32 1.97505334e-31] [ 5.14924620e-31 4.51440763e-31 -3.38580572e-31] [ 3.66795620e-31 -9.02881525e-31 2.25720381e-31] [ 4.51440763e-31 6.77161144e-31 -1.12860191e-31] [-7.62552801e-64 -2.25720381e-31 -4.51440763e-31] [ 4.23225715e-31 4.51440763e-31 2.37106272e-48]] stress = [-2.93004602e-13 -2.93004602e-13 -2.93004602e-13 1.18785321e-28 4.35618226e-35 -7.93890695e-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