element(s): ['Al', 'Ni'] AFLOW prototype label: A4B3_cI112_230_af_g Parameter names: ['a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3441', '0.74197065', '0.3690198'] model name: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.74197065 0. 0.25 ] [0.125 0.3690198 0.8809802 ]] spacegroup = 230 cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]] ========================================= Step Time Energy fmax BFGS: 0 15:41:37 -480.766681 0.939422 BFGS: 1 15:41:38 -481.532658 0.797510 BFGS: 2 15:41:39 -483.731175 0.530935 BFGS: 3 15:41:39 -484.708994 0.410405 BFGS: 4 15:41:40 -484.883121 0.314178 BFGS: 5 15:41:40 -485.159970 0.287896 BFGS: 6 15:41:40 -485.172854 0.280182 BFGS: 7 15:41:41 -485.178713 0.274882 BFGS: 8 15:41:41 -485.190451 0.265067 BFGS: 9 15:41:41 -485.216916 0.244916 BFGS: 10 15:41:42 -485.243902 0.227264 BFGS: 11 15:41:42 -485.272465 0.210878 BFGS: 12 15:41:43 -485.302026 0.195282 BFGS: 13 15:41:44 -485.331903 0.180247 BFGS: 14 15:41:44 -485.361461 0.165643 BFGS: 15 15:41:45 -485.390143 0.151382 BFGS: 16 15:41:45 -485.417476 0.137401 BFGS: 17 15:41:46 -485.443083 0.126435 BFGS: 18 15:41:46 -485.466670 0.115435 BFGS: 19 15:41:47 -485.488016 0.103581 BFGS: 20 15:41:47 -485.506961 0.091094 BFGS: 21 15:41:47 -485.523390 0.078135 BFGS: 22 15:41:48 -485.537220 0.064820 BFGS: 23 15:41:49 -485.548396 0.051231 BFGS: 24 15:41:49 -485.556879 0.037419 BFGS: 25 15:41:50 -485.562639 0.023403 BFGS: 26 15:41:51 -485.565652 0.009153 BFGS: 27 15:41:51 -485.566131 0.000595 BFGS: 28 15:41:52 -485.566131 0.000358 BFGS: 29 15:41:52 -485.566131 0.000014 BFGS: 30 15:41:52 -485.566131 0.000002 BFGS: 31 15:41:53 -485.566131 0.000000 BFGS: 32 15:41:53 -485.566131 0.000000 Minimization converged after 32 steps. Maximum force component: 3.5752555019901016e-09 eV/Angstrom Maximum stress component: 1.0629751390673388e-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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[6.58957614e-66 0.00000000e+00 3.59506923e-33] [5.00000000e-01 5.84570986e-33 5.00000000e-01] [7.19013846e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.35274080e-33] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.10865055e-33 5.00000000e-01 6.39032815e-33] [5.00000000e-01 4.36544121e-33 1.54074396e-33] [7.19013846e-33 1.23222517e-33 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.52387045e-01 1.41737436e-32 2.50000000e-01] [7.47612955e-01 0.00000000e+00 7.50000000e-01] [2.47612955e-01 5.00000000e-01 2.50000000e-01] [2.52387045e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.52387045e-01 7.01064629e-33] [7.50000000e-01 7.47612955e-01 0.00000000e+00] [2.50000000e-01 2.47612955e-01 5.00000000e-01] [7.50000000e-01 2.52387045e-01 5.00000000e-01] [1.25826214e-32 2.50000000e-01 7.52387045e-01] [0.00000000e+00 7.50000000e-01 7.47612955e-01] [5.00000000e-01 2.50000000e-01 2.47612955e-01] [5.00000000e-01 7.50000000e-01 2.52387045e-01] [7.50000000e-01 2.38704504e-03 2.43921706e-33] [7.50000000e-01 9.97612955e-01 5.00000000e-01] [2.50000000e-01 4.97612955e-01 0.00000000e+00] [2.50000000e-01 5.02387045e-01 5.00000000e-01] [5.02387045e-01 5.00000000e-01 2.50000000e-01] [4.97612955e-01 0.00000000e+00 2.50000000e-01] [9.97612955e-01 5.00000000e-01 7.50000000e-01] [2.38704504e-03 7.46484532e-33 7.50000000e-01] [0.00000000e+00 2.50000000e-01 4.97612955e-01] [5.00000000e-01 2.50000000e-01 5.02387045e-01] [5.90613184e-33 7.50000000e-01 2.38704504e-03] [5.00000000e-01 7.50000000e-01 9.97612955e-01] [2.47612955e-01 3.16677664e-33 7.50000000e-01] [2.52387045e-01 0.00000000e+00 2.50000000e-01] [7.52387045e-01 5.00000000e-01 7.50000000e-01] [7.47612955e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.47612955e-01 0.00000000e+00] [2.50000000e-01 2.52387045e-01 0.00000000e+00] [7.50000000e-01 7.52387045e-01 5.00000000e-01] [2.50000000e-01 7.47612955e-01 5.00000000e-01] [4.87897485e-33 7.50000000e-01 2.47612955e-01] [1.79759131e-33 2.50000000e-01 2.52387045e-01] [5.00000000e-01 7.50000000e-01 7.52387045e-01] [5.00000000e-01 2.50000000e-01 7.47612955e-01] [7.50000000e-01 4.97612955e-01 5.00000000e-01] [7.50000000e-01 5.02387045e-01 1.28058896e-33] [2.50000000e-01 2.38704504e-03 5.00000000e-01] [2.50000000e-01 9.97612955e-01 9.03302961e-33] [9.97612955e-01 1.03172573e-32 2.50000000e-01] [2.38704504e-03 5.00000000e-01 2.50000000e-01] [5.02387045e-01 1.20699189e-33 7.50000000e-01] [4.97612955e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.38704504e-03] [0.00000000e+00 2.50000000e-01 9.97612955e-01] [5.00000000e-01 7.50000000e-01 4.97612955e-01] [6.41967067e-33 7.50000000e-01 5.02387045e-01] [1.25000000e-01 3.77168246e-01 8.72831754e-01] [3.75000000e-01 6.22831754e-01 3.72831754e-01] [8.75000000e-01 8.77168246e-01 6.27168246e-01] [6.25000000e-01 1.22831754e-01 1.27168246e-01] [8.72831754e-01 1.25000000e-01 3.77168246e-01] [3.72831754e-01 3.75000000e-01 6.22831754e-01] [6.27168246e-01 8.75000000e-01 8.77168246e-01] [1.27168246e-01 6.25000000e-01 1.22831754e-01] [3.77168246e-01 8.72831754e-01 1.25000000e-01] [6.22831754e-01 3.72831754e-01 3.75000000e-01] [8.77168246e-01 6.27168246e-01 8.75000000e-01] [1.22831754e-01 1.27168246e-01 6.25000000e-01] [1.27168246e-01 3.75000000e-01 3.77168246e-01] [3.72831754e-01 6.25000000e-01 8.77168246e-01] [6.27168246e-01 1.25000000e-01 6.22831754e-01] [8.72831754e-01 8.75000000e-01 1.22831754e-01] [8.75000000e-01 1.22831754e-01 8.72831754e-01] [1.25000000e-01 6.22831754e-01 6.27168246e-01] [6.25000000e-01 8.77168246e-01 3.72831754e-01] [3.75000000e-01 3.77168246e-01 1.27168246e-01] [6.22831754e-01 6.27168246e-01 1.25000000e-01] [1.22831754e-01 8.72831754e-01 8.75000000e-01] [3.77168246e-01 1.27168246e-01 3.75000000e-01] [8.77168246e-01 3.72831754e-01 6.25000000e-01] [8.75000000e-01 6.22831754e-01 1.27168246e-01] [6.25000000e-01 3.77168246e-01 6.27168246e-01] [1.25000000e-01 1.22831754e-01 3.72831754e-01] [3.75000000e-01 8.77168246e-01 8.72831754e-01] [1.27168246e-01 8.75000000e-01 6.22831754e-01] [6.27168246e-01 6.25000000e-01 3.77168246e-01] [3.72831754e-01 1.25000000e-01 1.22831754e-01] [8.72831754e-01 3.75000000e-01 8.77168246e-01] [6.22831754e-01 1.27168246e-01 8.75000000e-01] [3.77168246e-01 6.27168246e-01 6.25000000e-01] [1.22831754e-01 3.72831754e-01 1.25000000e-01] [8.77168246e-01 8.72831754e-01 3.75000000e-01] [3.75000000e-01 1.22831754e-01 6.27168246e-01] [1.25000000e-01 8.77168246e-01 1.27168246e-01] [6.25000000e-01 6.22831754e-01 8.72831754e-01] [8.75000000e-01 3.77168246e-01 3.72831754e-01] [6.27168246e-01 3.75000000e-01 1.22831754e-01] [1.27168246e-01 1.25000000e-01 8.77168246e-01] [8.72831754e-01 6.25000000e-01 6.22831754e-01] [3.72831754e-01 8.75000000e-01 3.77168246e-01] [1.22831754e-01 6.27168246e-01 3.75000000e-01] [8.77168246e-01 1.27168246e-01 1.25000000e-01] [6.22831754e-01 8.72831754e-01 6.25000000e-01] [3.77168246e-01 3.72831754e-01 8.75000000e-01]] cellpar = Cell([[11.4487491118492, 4.349370124189447e-32, 2.617370884701183e-35], [3.258642989484646e-32, 11.4487491118492, -2.1869079935604144e-19], [-3.65463610662526e-35, -2.186907993560409e-19, 11.4487491118492]]) forces = [[ 2.11675092e-31 4.46869638e-31 -9.40778186e-32] [ 4.70389093e-31 3.29272365e-31 -7.52622549e-31] [-1.64636183e-31 -6.23265548e-31 2.35194547e-31] [-4.23350184e-31 -2.35194547e-32 3.05752911e-31] [-4.70389093e-31 -5.39114444e-51 2.82233456e-31] [-9.40778186e-32 1.88155637e-31 2.82233456e-31] [-3.76311275e-31 5.64466912e-31 -1.88155637e-31] [-3.29272365e-31 2.35194547e-31 -5.64466912e-31] [ 1.12893382e-30 1.10541437e-30 6.02686026e-31] [-2.11675092e-31 1.17597273e-32 4.70389093e-31] [-5.64466912e-31 -4.70389093e-32 -2.82233456e-31] [-1.52876455e-31 -3.99830729e-31 -9.40778186e-32] [ 5.64466912e-31 1.88155637e-31 -1.03485600e-30] [-4.70389093e-31 3.59409629e-51 -1.88155637e-31] [ 2.82233456e-31 -1.22301164e-30 9.64297641e-31] [-2.82233456e-31 -4.70389093e-32 7.52622549e-31] [-1.66732367e-09 -2.82233456e-31 3.29272365e-31] [ 1.66732367e-09 9.40778186e-32 2.35194547e-31] [ 1.66732367e-09 -6.35025276e-31 -5.64466912e-31] [-1.66732367e-09 4.88028684e-31 -2.35194547e-31] [ 3.52791820e-31 -1.66732367e-09 3.15900358e-29] [ 2.35194547e-31 1.66732367e-09 -3.21309832e-29] [-4.23350184e-31 1.66732367e-09 -3.20369054e-29] [-5.64466912e-31 -1.66732367e-09 3.22485805e-29] [-3.35152229e-31 3.21780221e-29 -1.66732367e-09] [ 1.41116728e-31 -3.12372440e-29 1.66732367e-09] [ 1.64636183e-31 -3.24484959e-29 1.66732367e-09] [ 4.70389093e-31 3.18017109e-29 -1.66732367e-09] [ 4.70389093e-31 -1.66732367e-09 3.10490883e-29] [-9.40778186e-32 1.66732367e-09 -3.21133436e-29] [ 2.35194547e-31 1.66732367e-09 -3.15194774e-29] [ 9.40778186e-32 -1.66732367e-09 3.22250611e-29] [-1.66732367e-09 1.99915365e-31 -2.35194547e-31] [ 1.66732367e-09 2.93993183e-31 -9.40778186e-32] [ 1.66732367e-09 -2.11675092e-31 -4.70389093e-31] [-1.66732367e-09 -9.40778186e-32 1.64636183e-31] [ 3.29272365e-31 -3.17546720e-29 1.66732367e-09] [ 1.41116728e-31 3.20369054e-29 -1.66732367e-09] [-2.35194547e-31 3.19898665e-29 -1.66732367e-09] [ 4.93908548e-31 -3.23191389e-29 1.66732367e-09] [ 1.66732367e-09 8.46700368e-31 -8.93739277e-31] [-1.66732367e-09 -1.41116728e-31 -5.64466912e-31] [-1.66732367e-09 6.82064185e-31 -7.52622549e-31] [ 1.66732367e-09 -7.76142004e-31 -1.41116728e-31] [-1.41116728e-31 1.66732367e-09 -3.06727771e-29] [-5.64466912e-31 -1.66732367e-09 3.20839443e-29] [-3.76311275e-31 -1.66732367e-09 3.26013723e-29] [ 6.82064185e-31 1.66732367e-09 -3.33304754e-29] [ 8.46700368e-31 -3.23191389e-29 1.66732367e-09] [-4.93908548e-31 3.16370747e-29 -1.66732367e-09] [ 2.82233456e-31 3.15665163e-29 -1.66732367e-09] [-7.99661458e-31 -3.21780221e-29 1.66732367e-09] [-1.12893382e-30 1.66732367e-09 -3.22250611e-29] [-5.17428002e-31 -1.66732367e-09 3.24132167e-29] [-5.17428002e-31 -1.66732367e-09 3.21427430e-29] [-5.17428002e-31 1.66732367e-09 -3.25072945e-29] [ 1.66732367e-09 -6.58544730e-31 -9.87817096e-31] [-1.66732367e-09 3.76311274e-31 -1.41116728e-31] [-1.66732367e-09 5.40947457e-31 2.35194547e-31] [ 1.66732367e-09 3.99830729e-31 -7.99661458e-31] [ 7.76142004e-31 3.17546720e-29 -1.66732367e-09] [-6.11505821e-31 -3.17076331e-29 1.66732367e-09] [ 3.29272365e-31 -3.15194774e-29 1.66732367e-09] [ 9.40778186e-32 3.24602556e-29 -1.66732367e-09] [ 1.01876174e-41 3.57525550e-09 -3.57525550e-09] [ 4.70389093e-32 -3.57525550e-09 -3.57525550e-09] [-5.87986365e-33 3.57525550e-09 3.57525550e-09] [-2.35194547e-32 -3.57525550e-09 3.57525550e-09] [-3.57525550e-09 -6.82229710e-29 3.57525550e-09] [-3.57525550e-09 6.83405683e-29 -3.57525550e-09] [ 3.57525550e-09 -6.82700099e-29 3.57525550e-09] [ 3.57525550e-09 6.82935294e-29 -3.57525550e-09] [ 3.57525550e-09 -3.57525550e-09 6.82229710e-29] [-3.57525550e-09 -3.57525550e-09 6.83346884e-29] [ 3.57525550e-09 3.57525550e-09 -6.83170488e-29] [-3.57525550e-09 3.57525550e-09 -6.82464905e-29] [ 3.57525550e-09 -6.82347307e-29 3.57525550e-09] [-3.57525550e-09 -6.83170488e-29 3.57525550e-09] [ 3.57525550e-09 6.82700099e-29 -3.57525550e-09] [-3.57525550e-09 6.83346884e-29 -3.57525550e-09] [ 4.70389093e-32 -3.57525550e-09 -3.57525550e-09] [-1.01876174e-41 -3.57525550e-09 3.57525550e-09] [-6.39435173e-32 3.57525550e-09 -3.57525550e-09] [ 7.05583640e-32 3.57525550e-09 3.57525550e-09] [-3.57525550e-09 3.57525550e-09 -6.82700099e-29] [-3.57525550e-09 -3.57525550e-09 6.83170488e-29] [ 3.57525550e-09 3.57525550e-09 -6.82347307e-29] [ 3.57525550e-09 -3.57525550e-09 6.82582502e-29] [ 2.79293524e-32 -3.57525550e-09 3.57525550e-09] [ 9.40778186e-32 3.57525550e-09 3.57525550e-09] [ 2.35194546e-32 -3.57525550e-09 -3.57525550e-09] [ 1.01876174e-41 3.57525550e-09 -3.57525550e-09] [ 3.57525550e-09 6.81876918e-29 -3.57525550e-09] [ 3.57525550e-09 -6.82854445e-29 3.57525550e-09] [-3.57525550e-09 6.82700099e-29 -3.57525550e-09] [-3.57525550e-09 -6.83170488e-29 3.57525550e-09] [-3.57525550e-09 3.57525550e-09 -6.83288085e-29] [ 3.57525550e-09 3.57525550e-09 -6.82464905e-29] [-3.57525550e-09 -3.57525550e-09 6.83288085e-29] [ 3.57525550e-09 -3.57525550e-09 6.83560029e-29] [ 4.70389093e-32 -3.57525550e-09 3.57525550e-09] [-2.35194546e-32 3.57525550e-09 3.57525550e-09] [-1.69046080e-32 -3.57525550e-09 -3.57525550e-09] [ 1.01876174e-41 3.57525550e-09 -3.57525550e-09] [ 3.57525550e-09 6.82935294e-29 -3.57525550e-09] [ 3.57525550e-09 -6.82935294e-29 3.57525550e-09] [-3.57525550e-09 6.83876072e-29 -3.57525550e-09] [-3.57525550e-09 -6.82700099e-29 3.57525550e-09] [-3.57525550e-09 3.57525550e-09 -6.81994515e-29] [ 3.57525550e-09 3.57525550e-09 -6.82523703e-29] [-3.57525550e-09 -3.57525550e-09 6.83170488e-29] [ 3.57525550e-09 -3.57525550e-09 6.82935294e-29]] stress = [-1.06297514e-10 -1.06297514e-10 -1.06297514e-10 3.52332955e-31 -3.88454305e-61 -1.47176662e-59] energy per atom = -4.3354118861082656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0