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 11:05:20 -197.509082 3.2962 BFGS: 1 11:05:20 -198.455422 2.2510 BFGS: 2 11:05:21 -199.202834 1.2183 BFGS: 3 11:05:21 -199.711129 1.0475 BFGS: 4 11:05:22 -199.983790 0.9285 BFGS: 5 11:05:22 -200.094478 0.8596 BFGS: 6 11:05:22 -200.218056 0.7856 BFGS: 7 11:05:23 -200.294148 0.7364 BFGS: 8 11:05:23 -200.339625 0.7039 BFGS: 9 11:05:23 -200.382727 0.6754 BFGS: 10 11:05:24 -200.427704 0.6482 BFGS: 11 11:05:24 -200.474040 0.6216 BFGS: 12 11:05:24 -200.520577 0.5956 BFGS: 13 11:05:25 -200.566364 0.5703 BFGS: 14 11:05:25 -200.610745 0.5457 BFGS: 15 11:05:26 -200.653322 0.5217 BFGS: 16 11:05:26 -200.693890 0.4984 BFGS: 17 11:05:26 -200.732368 0.4757 BFGS: 18 11:05:27 -200.768748 0.4536 BFGS: 19 11:05:27 -200.803064 0.4321 BFGS: 20 11:05:28 -200.835371 0.4110 BFGS: 21 11:05:28 -200.865728 0.3904 BFGS: 22 11:05:29 -200.894199 0.3702 BFGS: 23 11:05:29 -200.920841 0.3504 BFGS: 24 11:05:30 -200.945710 0.3309 BFGS: 25 11:05:31 -200.968856 0.3118 BFGS: 26 11:05:32 -200.990325 0.2930 BFGS: 27 11:05:33 -201.010161 0.2744 BFGS: 28 11:05:33 -201.028404 0.2562 BFGS: 29 11:05:34 -201.045095 0.2382 BFGS: 30 11:05:34 -201.060273 0.2204 BFGS: 31 11:05:35 -201.073980 0.2029 BFGS: 32 11:05:35 -201.086261 0.1856 BFGS: 33 11:05:35 -201.097170 0.1685 BFGS: 34 11:05:35 -201.106773 0.1516 BFGS: 35 11:05:35 -201.115159 0.1349 BFGS: 36 11:05:35 -201.122465 0.1184 BFGS: 37 11:05:35 -201.128935 0.1282 BFGS: 38 11:05:35 -201.135120 0.1426 BFGS: 39 11:05:36 -201.139782 0.1443 BFGS: 40 11:05:36 -201.145936 0.1330 BFGS: 41 11:05:36 -201.149260 0.1159 BFGS: 42 11:05:36 -201.151288 0.1187 BFGS: 43 11:05:36 -201.153646 0.1269 BFGS: 44 11:05:36 -201.159012 0.1339 BFGS: 45 11:05:37 -201.168785 0.1314 BFGS: 46 11:05:37 -201.176400 0.1222 BFGS: 47 11:05:37 -201.183064 0.1117 BFGS: 48 11:05:38 -201.189262 0.1007 BFGS: 49 11:05:38 -201.195090 0.0895 BFGS: 50 11:05:39 -201.200569 0.0815 BFGS: 51 11:05:39 -201.205713 0.0812 BFGS: 52 11:05:40 -201.210528 0.0797 BFGS: 53 11:05:40 -201.215022 0.0770 BFGS: 54 11:05:41 -201.219204 0.0731 BFGS: 55 11:05:42 -201.223081 0.0682 BFGS: 56 11:05:43 -201.226661 0.0621 BFGS: 57 11:05:43 -201.229953 0.0577 BFGS: 58 11:05:44 -201.232970 0.0619 BFGS: 59 11:05:45 -201.235728 0.0660 BFGS: 60 11:05:46 -201.238261 0.0697 BFGS: 61 11:05:47 -201.240627 0.0729 BFGS: 62 11:05:47 -201.242954 0.0752 BFGS: 63 11:05:48 -201.245554 0.0750 BFGS: 64 11:05:49 -201.247888 0.0705 BFGS: 65 11:05:49 -201.251723 0.0624 BFGS: 66 11:05:50 -201.254325 0.0599 BFGS: 67 11:05:50 -201.257009 0.0470 BFGS: 68 11:05:50 -201.260314 0.0457 BFGS: 69 11:05:51 -201.266358 0.0625 BFGS: 70 11:05:51 -201.270768 0.0730 BFGS: 71 11:05:51 -201.274660 0.0810 BFGS: 72 11:05:51 -201.278536 0.0883 BFGS: 73 11:05:51 -201.282534 0.0955 BFGS: 74 11:05:52 -201.286686 0.1026 BFGS: 75 11:05:52 -201.290960 0.1095 BFGS: 76 11:05:53 -201.295303 0.1162 BFGS: 77 11:05:53 -201.299649 0.1223 BFGS: 78 11:05:54 -201.303921 0.1275 BFGS: 79 11:05:54 -201.308049 0.1316 BFGS: 80 11:05:55 -201.311988 0.1345 BFGS: 81 11:05:56 -201.315720 0.1359 BFGS: 82 11:05:56 -201.319251 0.1361 BFGS: 83 11:05:57 -201.322601 0.1349 BFGS: 84 11:05:57 -201.325797 0.1325 BFGS: 85 11:05:58 -201.328878 0.1289 BFGS: 86 11:05:58 -201.331917 0.1243 BFGS: 87 11:05:58 -201.334934 0.1184 BFGS: 88 11:05:59 -201.337996 0.1106 BFGS: 89 11:05:59 -201.341227 0.1001 BFGS: 90 11:06:00 -201.344870 0.0887 BFGS: 91 11:06:02 -201.349536 0.0721 BFGS: 92 11:06:02 -201.355143 0.0566 BFGS: 93 11:06:03 -201.360248 0.0427 BFGS: 94 11:06:03 -201.363071 0.0370 BFGS: 95 11:06:04 -201.365214 0.0314 BFGS: 96 11:06:04 -201.366808 0.0247 BFGS: 97 11:06:04 -201.367865 0.0172 BFGS: 98 11:06:05 -201.368375 0.0087 BFGS: 99 11:06:05 -201.368426 0.0045 BFGS: 100 11:06:05 -201.368432 0.0035 BFGS: 101 11:06:06 -201.368447 0.0014 BFGS: 102 11:06:06 -201.368449 0.0012 BFGS: 103 11:06:06 -201.368451 0.0009 BFGS: 104 11:06:07 -201.368451 0.0006 BFGS: 105 11:06:07 -201.368451 0.0003 BFGS: 106 11:06:07 -201.368451 0.0003 BFGS: 107 11:06:08 -201.368452 0.0002 BFGS: 108 11:06:08 -201.368452 0.0001 BFGS: 109 11:06:08 -201.368452 0.0001 BFGS: 110 11:06:08 -201.368452 0.0001 BFGS: 111 11:06:09 -201.368452 0.0001 BFGS: 112 11:06:09 -201.368452 0.0001 BFGS: 113 11:06:09 -201.368452 0.0000 BFGS: 114 11:06:10 -201.368452 0.0000 BFGS: 115 11:06:10 -201.368452 0.0000 BFGS: 116 11:06:10 -201.368452 0.0000 BFGS: 117 11:06:11 -201.368452 0.0000 BFGS: 118 11:06:11 -201.368452 0.0000 BFGS: 119 11:06:11 -201.368452 0.0000 Minimization converged after 119 steps. Maximum force component: 3.4590569170286595e-09 eV/Angstrom Maximum stress component: 1.8251103516297995e-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([[7.6747822892580775, -1.4083737292353676e-17, 1.2938938951505776e-36], [-3.8373911446290387, 6.646556431012388, 4.990401172398477e-36], [9.424676697886366e-37, 2.2049155599523887e-36, 18.100095021033365]]) forces = [[-1.26131994e-31 2.18467022e-31 3.01070666e-09] [-3.15329985e-31 -1.09233511e-31 3.01070666e-09] [ 1.89197991e-31 -3.27700533e-31 -3.01070666e-09] [-3.78395982e-31 2.18467022e-31 -3.01070666e-09] [ 1.45945895e-25 1.40476576e-09 1.19146714e-45] [-1.21656283e-09 -7.02382879e-10 -8.00834273e-46] [ 1.21656283e-09 -7.02382879e-10 -3.90632872e-46] [-5.09549990e-26 -1.40476576e-09 -1.11550448e-31] [ 1.21656283e-09 7.02382879e-10 -2.04509155e-31] [-1.21656283e-09 7.02382879e-10 3.71834827e-32] [-2.33295900e-25 -3.25237695e-09 -1.35816011e-10] [ 2.81664106e-09 1.62618848e-09 -1.35816011e-10] [-2.81664106e-09 1.62618848e-09 -1.35816011e-10] [-9.73848296e-25 3.25237695e-09 -1.35816011e-10] [-2.81664106e-09 -1.62618848e-09 -1.35816011e-10] [ 2.81664106e-09 -1.62618848e-09 -1.35816011e-10] [-2.81664106e-09 -1.62618848e-09 1.35816011e-10] [ 2.33295900e-25 3.25237695e-09 1.35816011e-10] [ 2.81664106e-09 -1.62618848e-09 1.35816011e-10] [ 2.81664106e-09 1.62618848e-09 1.35816011e-10] [ 1.46667683e-25 -3.25237695e-09 1.35816011e-10] [-2.81664106e-09 1.62618848e-09 1.35816011e-10] [-1.89597993e-25 -1.73206545e-09 3.45905692e-09] [ 1.50001268e-09 8.66032724e-10 3.45905692e-09] [-1.50001268e-09 8.66032724e-10 3.45905692e-09] [ 1.89597993e-25 1.73206545e-09 3.45905692e-09] [-1.50001268e-09 -8.66032724e-10 3.45905692e-09] [ 1.50001268e-09 -8.66032724e-10 3.45905692e-09] [-1.50001268e-09 -8.66032724e-10 -3.45905692e-09] [ 5.94781619e-25 1.73206545e-09 -3.45905692e-09] [ 1.50001268e-09 -8.66032724e-10 -3.45905692e-09] [ 1.50001268e-09 8.66032724e-10 -3.45905692e-09] [-1.98004674e-25 -1.73206545e-09 -3.45905692e-09] [-1.50001268e-09 8.66032724e-10 -3.45905692e-09] [ 5.58739620e-27 2.44846517e-09 8.68972739e-10] [-2.12043304e-09 -1.22423258e-09 8.68972739e-10] [ 2.12043304e-09 -1.22423258e-09 8.68972739e-10] [ 1.75987715e-25 -2.44846517e-09 8.68972739e-10] [ 2.12043304e-09 1.22423258e-09 8.68972739e-10] [-2.12043304e-09 1.22423258e-09 8.68972739e-10] [ 2.12043304e-09 1.22423258e-09 -8.68972739e-10] [-2.24007578e-26 -2.44846517e-09 -8.68972739e-10] [-2.12043304e-09 1.22423258e-09 -8.68972739e-10] [-2.12043304e-09 -1.22423258e-09 -8.68972739e-10] [ 2.24007578e-26 2.44846517e-09 -8.68972739e-10] [ 2.12043304e-09 -1.22423258e-09 -8.68972739e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.09034963e-26 2.60580343e-09 -8.92403584e-31] [-2.25669197e-09 -1.30290171e-09 -2.97467861e-31] [ 2.25669197e-09 -1.30290171e-09 -7.24613673e-46] [-7.09034963e-26 -2.60580343e-09 1.18987145e-30] [ 2.25669197e-09 1.30290171e-09 -5.94935723e-31] [-2.25669197e-09 1.30290171e-09 -5.94935723e-31]] stress = [ 1.58424753e-10 1.58424753e-10 1.82511035e-10 2.73219468e-34 -6.41494311e-47 1.00466970e-27] energy per atom = -3.7290453989336942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0