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_002 ==== 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 17:30:57 -197.509082 3.2962 BFGS: 1 17:30:57 -198.455422 2.2510 BFGS: 2 17:30:57 -199.202834 1.2183 BFGS: 3 17:30:57 -199.711129 1.0475 BFGS: 4 17:30:57 -199.983790 0.9285 BFGS: 5 17:30:57 -200.094478 0.8596 BFGS: 6 17:30:57 -200.218056 0.7856 BFGS: 7 17:30:57 -200.294148 0.7364 BFGS: 8 17:30:57 -200.339625 0.7039 BFGS: 9 17:30:57 -200.382727 0.6754 BFGS: 10 17:30:57 -200.427704 0.6482 BFGS: 11 17:30:57 -200.474040 0.6216 BFGS: 12 17:30:57 -200.520577 0.5956 BFGS: 13 17:30:57 -200.566364 0.5703 BFGS: 14 17:30:57 -200.610745 0.5457 BFGS: 15 17:30:57 -200.653322 0.5217 BFGS: 16 17:30:57 -200.693890 0.4984 BFGS: 17 17:30:57 -200.732368 0.4757 BFGS: 18 17:30:57 -200.768748 0.4536 BFGS: 19 17:30:58 -200.803064 0.4321 BFGS: 20 17:30:58 -200.835371 0.4110 BFGS: 21 17:30:58 -200.865728 0.3904 BFGS: 22 17:30:58 -200.894199 0.3702 BFGS: 23 17:30:58 -200.920841 0.3504 BFGS: 24 17:30:58 -200.945710 0.3309 BFGS: 25 17:30:58 -200.968856 0.3118 BFGS: 26 17:30:58 -200.990325 0.2930 BFGS: 27 17:30:58 -201.010161 0.2744 BFGS: 28 17:30:58 -201.028404 0.2562 BFGS: 29 17:30:58 -201.045095 0.2382 BFGS: 30 17:30:58 -201.060273 0.2204 BFGS: 31 17:30:58 -201.073980 0.2029 BFGS: 32 17:30:58 -201.086261 0.1856 BFGS: 33 17:30:58 -201.097170 0.1685 BFGS: 34 17:30:58 -201.106773 0.1516 BFGS: 35 17:30:58 -201.115159 0.1349 BFGS: 36 17:30:58 -201.122465 0.1184 BFGS: 37 17:30:58 -201.128935 0.1282 BFGS: 38 17:30:58 -201.135120 0.1426 BFGS: 39 17:30:58 -201.139782 0.1443 BFGS: 40 17:30:58 -201.145936 0.1330 BFGS: 41 17:30:58 -201.149260 0.1159 BFGS: 42 17:30:58 -201.151288 0.1187 BFGS: 43 17:30:58 -201.153646 0.1269 BFGS: 44 17:30:58 -201.159012 0.1339 BFGS: 45 17:30:58 -201.168785 0.1314 BFGS: 46 17:30:58 -201.176400 0.1222 BFGS: 47 17:30:58 -201.183064 0.1117 BFGS: 48 17:30:58 -201.189262 0.1007 BFGS: 49 17:30:58 -201.195090 0.0895 BFGS: 50 17:30:58 -201.200569 0.0815 BFGS: 51 17:30:58 -201.205713 0.0812 BFGS: 52 17:30:58 -201.210528 0.0797 BFGS: 53 17:30:58 -201.215022 0.0770 BFGS: 54 17:30:58 -201.219204 0.0731 BFGS: 55 17:30:58 -201.223081 0.0682 BFGS: 56 17:30:58 -201.226661 0.0621 BFGS: 57 17:30:58 -201.229953 0.0577 BFGS: 58 17:30:58 -201.232970 0.0619 BFGS: 59 17:30:58 -201.235728 0.0660 BFGS: 60 17:30:58 -201.238261 0.0697 BFGS: 61 17:30:58 -201.240627 0.0729 BFGS: 62 17:30:58 -201.242954 0.0752 BFGS: 63 17:30:58 -201.245554 0.0750 BFGS: 64 17:30:58 -201.247888 0.0705 BFGS: 65 17:30:58 -201.251723 0.0624 BFGS: 66 17:30:58 -201.254325 0.0599 BFGS: 67 17:30:58 -201.257009 0.0470 BFGS: 68 17:30:58 -201.260314 0.0457 BFGS: 69 17:30:58 -201.266358 0.0625 BFGS: 70 17:30:58 -201.270768 0.0730 BFGS: 71 17:30:58 -201.274660 0.0810 BFGS: 72 17:30:58 -201.278536 0.0883 BFGS: 73 17:30:58 -201.282534 0.0955 BFGS: 74 17:30:58 -201.286686 0.1026 BFGS: 75 17:30:58 -201.290960 0.1095 BFGS: 76 17:30:58 -201.295303 0.1162 BFGS: 77 17:30:58 -201.299649 0.1223 BFGS: 78 17:30:58 -201.303921 0.1275 BFGS: 79 17:30:58 -201.308049 0.1316 BFGS: 80 17:30:58 -201.311988 0.1345 BFGS: 81 17:30:58 -201.315720 0.1359 BFGS: 82 17:30:59 -201.319251 0.1361 BFGS: 83 17:30:59 -201.322601 0.1349 BFGS: 84 17:30:59 -201.325797 0.1325 BFGS: 85 17:30:59 -201.328878 0.1289 BFGS: 86 17:30:59 -201.331917 0.1243 BFGS: 87 17:30:59 -201.334934 0.1184 BFGS: 88 17:30:59 -201.337996 0.1106 BFGS: 89 17:30:59 -201.341227 0.1001 BFGS: 90 17:30:59 -201.344870 0.0887 BFGS: 91 17:30:59 -201.349536 0.0721 BFGS: 92 17:30:59 -201.355143 0.0566 BFGS: 93 17:30:59 -201.360248 0.0427 BFGS: 94 17:30:59 -201.363071 0.0370 BFGS: 95 17:30:59 -201.365214 0.0314 BFGS: 96 17:30:59 -201.366808 0.0247 BFGS: 97 17:30:59 -201.367865 0.0172 BFGS: 98 17:30:59 -201.368375 0.0087 BFGS: 99 17:30:59 -201.368426 0.0045 BFGS: 100 17:30:59 -201.368432 0.0035 BFGS: 101 17:30:59 -201.368447 0.0014 BFGS: 102 17:30:59 -201.368449 0.0012 BFGS: 103 17:30:59 -201.368451 0.0009 BFGS: 104 17:30:59 -201.368451 0.0006 BFGS: 105 17:30:59 -201.368451 0.0003 BFGS: 106 17:30:59 -201.368451 0.0003 BFGS: 107 17:30:59 -201.368452 0.0002 BFGS: 108 17:30:59 -201.368452 0.0001 BFGS: 109 17:30:59 -201.368452 0.0001 BFGS: 110 17:30:59 -201.368452 0.0001 BFGS: 111 17:30:59 -201.368452 0.0001 BFGS: 112 17:30:59 -201.368452 0.0001 BFGS: 113 17:30:59 -201.368452 0.0000 BFGS: 114 17:30:59 -201.368452 0.0000 BFGS: 115 17:30:59 -201.368452 0.0000 BFGS: 116 17:30:59 -201.368452 0.0000 BFGS: 117 17:30:59 -201.368452 0.0000 BFGS: 118 17:30:59 -201.368452 0.0000 BFGS: 119 17:30:59 -201.368452 0.0000 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