element(s): ['Al', 'Li'] AFLOW prototype label: A2B3_hR5_166_c_ac Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4631793', '3.1571619', '0.19703494', '0.5976076'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Li', 'Li'] representative atom coordinates = [[0. 0. 0.19703494] [0. 0. 0. ] [0. 0. 0.5976076 ]] spacegroup = 166 cell = [[4.4632, 0, 0], [-2.2316, 3.8652445821707, 0], [0, 0, 14.091]] ========================================= Step Time Energy fmax BFGS: 0 16:51:03 -123.245131 12.3341 BFGS: 1 16:51:03 -125.140349 12.4413 BFGS: 2 16:51:03 -127.047994 12.5420 BFGS: 3 16:51:03 -128.965565 12.6353 BFGS: 4 16:51:03 -130.890630 12.7204 BFGS: 5 16:51:03 -132.820974 12.7964 BFGS: 6 16:51:03 -134.754763 12.8625 BFGS: 7 16:51:03 -136.691367 12.9232 BFGS: 8 16:51:03 -138.631616 12.9746 BFGS: 9 16:51:03 -140.572288 13.0061 BFGS: 10 16:51:03 -142.515912 13.0244 BFGS: 11 16:51:03 -144.451684 13.0386 BFGS: 12 16:51:03 -146.362040 13.0805 BFGS: 13 16:51:04 -148.231179 13.1653 BFGS: 14 16:51:04 -150.047722 13.2424 BFGS: 15 16:51:04 -151.798226 13.3209 BFGS: 16 16:51:04 -153.463015 13.3917 BFGS: 17 16:51:04 -155.065196 13.4455 BFGS: 18 16:51:04 -156.610485 13.4829 BFGS: 19 16:51:04 -158.123375 13.5077 BFGS: 20 16:51:04 -159.624490 13.5042 BFGS: 21 16:51:04 -161.107854 13.4783 BFGS: 22 16:51:04 -162.586786 13.4356 BFGS: 23 16:51:04 -164.057504 13.3474 BFGS: 24 16:51:04 -165.519865 13.2340 BFGS: 25 16:51:04 -166.969463 13.1046 BFGS: 26 16:51:04 -168.400537 12.9413 BFGS: 27 16:51:04 -169.815932 12.7513 BFGS: 28 16:51:04 -171.219052 12.5325 BFGS: 29 16:51:04 -172.598642 12.2849 BFGS: 30 16:51:04 -173.958360 12.0053 BFGS: 31 16:51:04 -175.295042 11.6920 BFGS: 32 16:51:04 -176.608811 11.3611 BFGS: 33 16:51:04 -177.883633 10.9807 BFGS: 34 16:51:04 -179.154622 10.5538 BFGS: 35 16:51:04 -180.369687 10.0825 BFGS: 36 16:51:04 -181.576998 9.5725 BFGS: 37 16:51:04 -182.691170 9.0079 BFGS: 38 16:51:04 -183.839110 8.3491 BFGS: 39 16:51:04 -184.793015 7.6944 BFGS: 40 16:51:04 -185.874270 6.8629 BFGS: 41 16:51:04 -186.665524 6.1152 BFGS: 42 16:51:04 -187.516669 5.1843 BFGS: 43 16:51:04 -188.164724 4.3222 BFGS: 44 16:51:04 -188.725946 3.2845 BFGS: 45 16:51:04 -189.118929 2.1634 BFGS: 46 16:51:04 -189.334356 0.9362 BFGS: 47 16:51:04 -189.377484 0.1792 BFGS: 48 16:51:04 -189.378637 0.1407 BFGS: 49 16:51:04 -189.379585 0.0287 BFGS: 50 16:51:04 -189.379619 0.0221 BFGS: 51 16:51:04 -189.379636 0.0016 BFGS: 52 16:51:04 -189.379636 0.0001 BFGS: 53 16:51:04 -189.379636 0.0000 BFGS: 54 16:51:05 -189.379636 0.0000 BFGS: 55 16:51:05 -189.379636 0.0000 BFGS: 56 16:51:05 -189.379636 0.0000 Minimization converged after 56 steps. Maximum force component: 2.832836445993373e-09 eV/Angstrom Maximum stress component: 1.731829490860513e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[3.36043469e-31 4.69002777e-31 1.99022409e-01] [4.61274974e-17 9.22549949e-17 8.00977591e-01] [6.66666667e-01 3.33333333e-01 5.32355742e-01] [6.66666667e-01 3.33333333e-01 1.34310925e-01] [3.33333333e-01 6.66666667e-01 8.65689075e-01] [3.33333333e-01 6.66666667e-01 4.67644258e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.62507925e-17 6.86608780e-17 5.99631353e-01] [2.69716763e-17 1.61124948e-16 4.00368647e-01] [6.66666667e-01 3.33333333e-01 9.32964686e-01] [6.66666667e-01 3.33333333e-01 7.33701981e-01] [3.33333333e-01 6.66666667e-01 2.66298019e-01] [3.33333333e-01 6.66666667e-01 6.70353140e-02]] cellpar = Cell([[3.8844039133001176, 1.0711868510822431e-16, 8.464299294309075e-16], [-1.9422019566500588, 3.3639924674775825, 3.0374166810635223e-15], [2.726478875076428e-15, 1.2341616291520872e-14, 11.920394974551709]]) forces = [[-5.00505504e-25 -2.26556755e-24 -2.18824565e-09] [ 5.00502908e-25 2.26557227e-24 2.18824565e-09] [-5.00503333e-25 -2.26556873e-24 -2.18824565e-09] [ 5.00502823e-25 2.26557227e-24 2.18824565e-09] [-5.00504014e-25 -2.26556932e-24 -2.18824565e-09] [ 5.00505376e-25 2.26557050e-24 2.18824565e-09] [-4.25590887e-32 -5.89716032e-31 2.08967413e-30] [ 1.36189084e-30 5.89716032e-31 -2.08967413e-30] [ 4.77958354e-46 2.16351524e-45 2.08967413e-30] [ 6.47940721e-25 2.93293809e-24 2.83283645e-09] [-6.47938338e-25 -2.93293750e-24 -2.83283645e-09] [ 6.47939359e-25 2.93293691e-24 2.83283645e-09] [-6.47937997e-25 -2.93293809e-24 -2.83283645e-09] [ 6.47940721e-25 2.93293809e-24 2.83283645e-09] [-6.47938338e-25 -2.93293750e-24 -2.83283645e-09]] stress = [ 1.73182949e-11 1.73182949e-11 -5.44780120e-12 -9.35040198e-27 -7.92781381e-27 -5.30526521e-27] energy per atom = -12.625309067634998 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0