element(s): ['Al', 'V'] AFLOW prototype label: A23B4_hP54_194_fh3k_ah Parameter names: ['a', 'c/a', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6938', '2.2159141', '0.11445006', '0.87405923', '0.21884376', '0.21089361', '0.97059118', '0.12531853', '0.38376743', '0.45776658', '0.83409073'] model name: MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'V', 'V'] representative atom coordinates = [[0.33333333 0.66666667 0.11445006] [0.87405923 0.74811846 0.25 ] [0.21089361 0.42178722 0.97059118] [0.12531853 0.25063706 0.38376743] [0.45776658 0.91553316 0.83409073] [0. 0. 0. ] [0.21884376 0.43768752 0.25 ]] spacegroup = 194 cell = [[7.6938, 0, 0], [-3.8469, 6.6630262516367, 0], [0, 0, 17.0488]] ========================================= Step Time Energy fmax BFGS: 0 12:55:52 -197.509082 3.296245 BFGS: 1 12:55:52 -198.455422 2.251003 BFGS: 2 12:55:52 -199.202834 1.218280 BFGS: 3 12:55:52 -199.711129 1.047500 BFGS: 4 12:55:52 -199.983790 0.928544 BFGS: 5 12:55:52 -200.094478 0.859612 BFGS: 6 12:55:53 -200.218056 0.785619 BFGS: 7 12:55:53 -200.294148 0.736384 BFGS: 8 12:55:53 -200.339625 0.703926 BFGS: 9 12:55:53 -200.382727 0.675418 BFGS: 10 12:55:53 -200.427704 0.648165 BFGS: 11 12:55:53 -200.474040 0.621568 BFGS: 12 12:55:53 -200.520577 0.595594 BFGS: 13 12:55:53 -200.566364 0.570283 BFGS: 14 12:55:53 -200.610745 0.545658 BFGS: 15 12:55:53 -200.653322 0.521712 BFGS: 16 12:55:53 -200.693890 0.498420 BFGS: 17 12:55:54 -200.732368 0.475744 BFGS: 18 12:55:54 -200.768748 0.453643 BFGS: 19 12:55:54 -200.803064 0.432074 BFGS: 20 12:55:54 -200.835371 0.410996 BFGS: 21 12:55:54 -200.865728 0.390373 BFGS: 22 12:55:54 -200.894199 0.370169 BFGS: 23 12:55:54 -200.920841 0.350353 BFGS: 24 12:55:54 -200.945710 0.330896 BFGS: 25 12:55:54 -200.968856 0.311773 BFGS: 26 12:55:54 -200.990325 0.292960 BFGS: 27 12:55:54 -201.010161 0.274437 BFGS: 28 12:55:54 -201.028404 0.256184 BFGS: 29 12:55:54 -201.045095 0.238185 BFGS: 30 12:55:54 -201.060273 0.220425 BFGS: 31 12:55:54 -201.073980 0.202891 BFGS: 32 12:55:54 -201.086261 0.185573 BFGS: 33 12:55:54 -201.097170 0.168462 BFGS: 34 12:55:54 -201.106773 0.151555 BFGS: 35 12:55:54 -201.115159 0.134854 BFGS: 36 12:55:55 -201.122465 0.118374 BFGS: 37 12:55:55 -201.128935 0.128207 BFGS: 38 12:55:55 -201.135120 0.142553 BFGS: 39 12:55:55 -201.139782 0.144316 BFGS: 40 12:55:55 -201.145936 0.132981 BFGS: 41 12:55:55 -201.149260 0.115898 BFGS: 42 12:55:55 -201.151288 0.118694 BFGS: 43 12:55:55 -201.153646 0.126897 BFGS: 44 12:55:55 -201.159012 0.133871 BFGS: 45 12:55:55 -201.168785 0.131372 BFGS: 46 12:55:55 -201.176400 0.122247 BFGS: 47 12:55:55 -201.183064 0.111702 BFGS: 48 12:55:55 -201.189262 0.100672 BFGS: 49 12:55:55 -201.195090 0.089532 BFGS: 50 12:55:55 -201.200569 0.081513 BFGS: 51 12:55:55 -201.205713 0.081219 BFGS: 52 12:55:56 -201.210528 0.079677 BFGS: 53 12:55:56 -201.215022 0.076972 BFGS: 54 12:55:56 -201.219204 0.073139 BFGS: 55 12:55:56 -201.223081 0.068180 BFGS: 56 12:55:56 -201.226661 0.062072 BFGS: 57 12:55:56 -201.229953 0.057705 BFGS: 58 12:55:56 -201.232970 0.061932 BFGS: 59 12:55:56 -201.235728 0.065975 BFGS: 60 12:55:57 -201.238261 0.069714 BFGS: 61 12:55:57 -201.240627 0.072936 BFGS: 62 12:55:57 -201.242954 0.075188 BFGS: 63 12:55:57 -201.245554 0.075009 BFGS: 64 12:55:57 -201.247888 0.070474 BFGS: 65 12:55:57 -201.251723 0.062382 BFGS: 66 12:55:58 -201.254325 0.059889 BFGS: 67 12:55:58 -201.257009 0.046950 BFGS: 68 12:55:58 -201.260314 0.045736 BFGS: 69 12:55:58 -201.266358 0.062538 BFGS: 70 12:55:58 -201.270768 0.072969 BFGS: 71 12:55:58 -201.274660 0.080979 BFGS: 72 12:55:58 -201.278536 0.088318 BFGS: 73 12:55:58 -201.282534 0.095474 BFGS: 74 12:55:58 -201.286686 0.102573 BFGS: 75 12:55:58 -201.290960 0.109547 BFGS: 76 12:55:59 -201.295303 0.116221 BFGS: 77 12:55:59 -201.299649 0.122320 BFGS: 78 12:55:59 -201.303921 0.127543 BFGS: 79 12:55:59 -201.308049 0.131642 BFGS: 80 12:55:59 -201.311988 0.134462 BFGS: 81 12:55:59 -201.315720 0.135942 BFGS: 82 12:55:59 -201.319251 0.136085 BFGS: 83 12:55:59 -201.322601 0.134924 BFGS: 84 12:55:59 -201.325797 0.132480 BFGS: 85 12:55:59 -201.328878 0.128890 BFGS: 86 12:55:59 -201.331917 0.124297 BFGS: 87 12:56:00 -201.334934 0.118386 BFGS: 88 12:56:00 -201.337996 0.110576 BFGS: 89 12:56:00 -201.341227 0.100148 BFGS: 90 12:56:00 -201.344870 0.088707 BFGS: 91 12:56:00 -201.349536 0.072113 BFGS: 92 12:56:00 -201.355143 0.056581 BFGS: 93 12:56:00 -201.360248 0.042673 BFGS: 94 12:56:00 -201.363071 0.037006 BFGS: 95 12:56:00 -201.365214 0.031395 BFGS: 96 12:56:00 -201.366808 0.024747 BFGS: 97 12:56:01 -201.367865 0.017218 BFGS: 98 12:56:01 -201.368375 0.008672 BFGS: 99 12:56:01 -201.368426 0.004469 BFGS: 100 12:56:01 -201.368432 0.003467 BFGS: 101 12:56:01 -201.368447 0.001407 BFGS: 102 12:56:01 -201.368449 0.001225 BFGS: 103 12:56:01 -201.368451 0.000889 BFGS: 104 12:56:01 -201.368451 0.000639 BFGS: 105 12:56:01 -201.368451 0.000329 BFGS: 106 12:56:01 -201.368451 0.000260 BFGS: 107 12:56:01 -201.368452 0.000156 BFGS: 108 12:56:01 -201.368452 0.000087 BFGS: 109 12:56:01 -201.368452 0.000076 BFGS: 110 12:56:02 -201.368452 0.000111 BFGS: 111 12:56:02 -201.368452 0.000123 BFGS: 112 12:56:02 -201.368452 0.000086 BFGS: 113 12:56:02 -201.368452 0.000028 BFGS: 114 12:56:02 -201.368452 0.000004 BFGS: 115 12:56:02 -201.368452 0.000001 BFGS: 116 12:56:02 -201.368452 0.000000 BFGS: 117 12:56:02 -201.368452 0.000000 BFGS: 118 12:56:02 -201.368452 0.000000 BFGS: 119 12:56:02 -201.368452 0.000000 Minimization converged after 119 steps. Maximum force component: 3.4590542420823704e-09 eV/Angstrom Maximum stress component: 1.82510650379346e-10 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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[3.33333330e-01 6.66666670e-01 1.09221521e-01] [6.66666663e-01 3.33333337e-01 6.09221521e-01] [6.66666663e-01 3.33333337e-01 8.90778479e-01] [3.33333330e-01 6.66666670e-01 3.90778479e-01] [8.42998097e-01 6.85996204e-01 2.50000000e-01] [3.14003796e-01 1.57001903e-01 2.50000000e-01] [8.42998097e-01 1.57001903e-01 2.50000000e-01] [1.57001896e-01 3.14003803e-01 7.50000000e-01] [6.85996197e-01 8.42998104e-01 7.50000000e-01] [1.57001896e-01 8.42998104e-01 7.50000000e-01] [2.09090857e-01 4.18181723e-01 9.71163757e-01] [5.81818277e-01 7.90909143e-01 9.71163757e-01] [2.09090857e-01 7.90909143e-01 9.71163757e-01] [7.90909137e-01 5.81818284e-01 4.71163757e-01] [4.18181716e-01 2.09090863e-01 4.71163757e-01] [7.90909137e-01 2.09090863e-01 4.71163757e-01] [4.18181716e-01 2.09090863e-01 2.88362429e-02] [7.90909137e-01 5.81818284e-01 2.88362429e-02] [7.90909137e-01 2.09090863e-01 2.88362429e-02] [5.81818277e-01 7.90909143e-01 5.28836243e-01] [2.09090857e-01 4.18181723e-01 5.28836243e-01] [2.09090857e-01 7.90909143e-01 5.28836243e-01] [1.23319104e-01 2.46638217e-01 3.80170613e-01] [7.53361783e-01 8.76680896e-01 3.80170613e-01] [1.23319104e-01 8.76680896e-01 3.80170613e-01] [8.76680890e-01 7.53361790e-01 8.80170613e-01] [2.46638210e-01 1.23319110e-01 8.80170613e-01] [8.76680890e-01 1.23319110e-01 8.80170613e-01] [2.46638210e-01 1.23319110e-01 6.19829387e-01] [8.76680890e-01 7.53361790e-01 6.19829387e-01] [8.76680890e-01 1.23319110e-01 6.19829387e-01] [7.53361783e-01 8.76680896e-01 1.19829387e-01] [1.23319104e-01 2.46638217e-01 1.19829387e-01] [1.23319104e-01 8.76680896e-01 1.19829387e-01] [4.59658011e-01 9.19316032e-01 8.46626087e-01] [8.06839679e-02 5.40341989e-01 8.46626087e-01] [4.59658011e-01 5.40341989e-01 8.46626087e-01] [5.40341982e-01 8.06839746e-02 3.46626087e-01] [9.19316025e-01 4.59658018e-01 3.46626087e-01] [5.40341982e-01 4.59658018e-01 3.46626087e-01] [9.19316025e-01 4.59658018e-01 1.53373913e-01] [5.40341982e-01 8.06839746e-02 1.53373913e-01] [5.40341982e-01 4.59658018e-01 1.53373913e-01] [8.06839679e-02 5.40341989e-01 6.53373913e-01] [4.59658011e-01 9.19316032e-01 6.53373913e-01] [4.59658011e-01 5.40341989e-01 6.53373913e-01] [9.99999997e-01 3.33333301e-09 1.30240606e-17] [9.99999997e-01 3.33333301e-09 5.00000000e-01] [2.28418081e-01 4.56836171e-01 2.50000000e-01] [5.43163829e-01 7.71581919e-01 2.50000000e-01] [2.28418081e-01 7.71581919e-01 2.50000000e-01] [7.71581913e-01 5.43163836e-01 7.50000000e-01] [4.56836164e-01 2.28418087e-01 7.50000000e-01] [7.71581913e-01 2.28418087e-01 7.50000000e-01]] cellpar = Cell([[7.674782289258072, -5.139459804066763e-18, -4.6660992312031736e-37], [-3.837391144629036, 6.646556431012386, -2.8137923658518838e-36], [1.3234635817427715e-36, 5.017072797577494e-36, 18.100095021033365]]) forces = [[ 7.48908713e-31 -3.41354722e-31 3.01071043e-09] [-3.78395982e-31 2.18467022e-31 3.01071043e-09] [-6.62192968e-31 2.73083777e-31 -3.01071043e-09] [ 6.93725966e-31 -4.36934044e-31 -3.01071043e-09] [ 1.28207868e-25 1.40476272e-09 -6.44009990e-46] [-1.21656020e-09 -7.02381361e-10 3.95969186e-46] [ 1.21656020e-09 -7.02381361e-10 2.48040804e-46] [-2.90136315e-26 -1.40476272e-09 2.78876120e-32] [ 1.21656020e-09 7.02381361e-10 -1.85917413e-32] [-1.21656020e-09 7.02381361e-10 2.78876120e-32] [ 9.75547797e-26 -3.25236962e-09 -1.35811825e-10] [ 2.81663471e-09 1.62618481e-09 -1.35811825e-10] [-2.81663471e-09 1.62618481e-09 -1.35811825e-10] [-5.11145086e-25 3.25236962e-09 -1.35811825e-10] [-2.81663471e-09 -1.62618481e-09 -1.35811825e-10] [ 2.81663471e-09 -1.62618481e-09 -1.35811825e-10] [-2.81663471e-09 -1.62618481e-09 1.35811825e-10] [ 3.16035527e-25 3.25236962e-09 1.35811825e-10] [ 2.81663471e-09 -1.62618481e-09 1.35811825e-10] [ 2.81663471e-09 1.62618481e-09 1.35811825e-10] [ 5.11145086e-25 -3.25236962e-09 1.35811825e-10] [-2.81663471e-09 1.62618481e-09 1.35811825e-10] [ 2.71862447e-25 -1.73205961e-09 3.45905424e-09] [ 1.50000763e-09 8.66029807e-10 3.45905424e-09] [-1.50000763e-09 8.66029807e-10 3.45905424e-09] [ 3.31709650e-25 1.73205961e-09 3.45905424e-09] [-1.50000763e-09 -8.66029807e-10 3.45905424e-09] [ 1.50000763e-09 -8.66029807e-10 3.45905424e-09] [-1.50000763e-09 -8.66029807e-10 -3.45905424e-09] [-7.34739750e-26 1.73205961e-09 -3.45905424e-09] [ 1.50000763e-09 -8.66029807e-10 -3.45905424e-09] [ 1.50000763e-09 8.66029807e-10 -3.45905424e-09] [-1.33321178e-25 -1.73205961e-09 -3.45905424e-09] [-1.50000763e-09 8.66029807e-10 -3.45905424e-09] [ 1.30384110e-25 2.44845755e-09 8.68977020e-10] [-2.12042644e-09 -1.22422877e-09 8.68977020e-10] [ 2.12042644e-09 -1.22422877e-09 8.68977020e-10] [ 6.80043622e-26 -2.44845755e-09 8.68977020e-10] [ 2.12042644e-09 1.22422877e-09 8.68977020e-10] [-2.12042644e-09 1.22422877e-09 8.68977020e-10] [ 2.12042644e-09 1.22422877e-09 -8.68977020e-10] [ 2.74799515e-25 -2.44845755e-09 -8.68977020e-10] [-2.12042644e-09 1.22422877e-09 -8.68977020e-10] [-2.12042644e-09 -1.22422877e-09 -8.68977020e-10] [-6.80043622e-26 2.44845755e-09 -8.68977020e-10] [ 2.12042644e-09 -1.22422877e-09 -8.68977020e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.84435077e-27 2.60581181e-09 2.60284379e-31] [-2.25669922e-09 -1.30290590e-09 -1.58029801e-31] [ 2.25669922e-09 -1.30290590e-09 -1.48733931e-31] [ 1.93544122e-25 -2.60581181e-09 2.97467861e-31] [ 2.25669922e-09 1.30290590e-09 -5.94935723e-31] [-2.25669922e-09 1.30290590e-09 -2.97467861e-31]] stress = [ 1.58423999e-10 1.58423999e-10 1.82510650e-10 -2.04914601e-34 1.18307500e-34 -1.29362257e-26] energy per atom = -3.7290453989336934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0