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_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_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 16:43:52 -480.766681 0.939422 BFGS: 1 16:43:52 -481.532658 0.797509 BFGS: 2 16:43:53 -483.731175 0.530935 BFGS: 3 16:43:53 -484.708995 0.410405 BFGS: 4 16:43:54 -484.883121 0.314178 BFGS: 5 16:43:54 -485.159970 0.287896 BFGS: 6 16:43:55 -485.172854 0.280182 BFGS: 7 16:43:56 -485.178713 0.274882 BFGS: 8 16:43:57 -485.190451 0.265067 BFGS: 9 16:43:57 -485.216916 0.244916 BFGS: 10 16:43:58 -485.243901 0.227264 BFGS: 11 16:43:58 -485.272465 0.210878 BFGS: 12 16:43:58 -485.302026 0.195282 BFGS: 13 16:43:59 -485.331903 0.180247 BFGS: 14 16:44:00 -485.361461 0.165643 BFGS: 15 16:44:00 -485.390142 0.151382 BFGS: 16 16:44:00 -485.417476 0.137402 BFGS: 17 16:44:01 -485.443083 0.126435 BFGS: 18 16:44:02 -485.466670 0.115436 BFGS: 19 16:44:02 -485.488016 0.103582 BFGS: 20 16:44:03 -485.506961 0.091094 BFGS: 21 16:44:03 -485.523389 0.078135 BFGS: 22 16:44:03 -485.537220 0.064820 BFGS: 23 16:44:04 -485.548396 0.051231 BFGS: 24 16:44:05 -485.556879 0.037419 BFGS: 25 16:44:05 -485.562639 0.023404 BFGS: 26 16:44:06 -485.565652 0.009153 BFGS: 27 16:44:07 -485.566131 0.000595 BFGS: 28 16:44:08 -485.566131 0.000358 BFGS: 29 16:44:09 -485.566131 0.000015 BFGS: 30 16:44:09 -485.566131 0.000002 BFGS: 31 16:44:10 -485.566131 0.000000 BFGS: 32 16:44:10 -485.566131 0.000000 Minimization converged after 32 steps. Maximum force component: 3.5940281779945813e-09 eV/Angstrom Maximum stress component: 1.0705561623834392e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.03732480e-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] [0.00000000e+00 5.00000000e-01 7.63727274e-33] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 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 0.00000000e+00 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 0.00000000e+00] [7.50000000e-01 7.47612955e-01 1.14390869e-33] [2.50000000e-01 2.47612955e-01 5.00000000e-01] [7.50000000e-01 2.52387045e-01 5.00000000e-01] [3.33770956e-33 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 2.38704509e-03 0.00000000e+00] [7.50000000e-01 9.97612955e-01 5.00000000e-01] [2.50000000e-01 4.97612955e-01 5.13076693e-33] [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] [2.38704509e-03 0.00000000e+00 7.50000000e-01] [0.00000000e+00 2.50000000e-01 4.97612955e-01] [5.00000000e-01 2.50000000e-01 5.02387045e-01] [0.00000000e+00 7.50000000e-01 2.38704509e-03] [5.00000000e-01 7.50000000e-01 9.97612955e-01] [2.47612955e-01 0.00000000e+00 7.50000000e-01] [2.52387045e-01 3.54948138e-33 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] [0.00000000e+00 7.50000000e-01 2.47612955e-01] [1.64312220e-32 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 0.00000000e+00] [2.50000000e-01 2.38704509e-03 5.00000000e-01] [2.50000000e-01 9.97612955e-01 1.22171788e-32] [9.97612955e-01 0.00000000e+00 2.50000000e-01] [2.38704509e-03 5.00000000e-01 2.50000000e-01] [5.02387045e-01 0.00000000e+00 7.50000000e-01] [4.97612955e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.38704509e-03] [0.00000000e+00 2.50000000e-01 9.97612955e-01] [5.00000000e-01 7.50000000e-01 4.97612955e-01] [0.00000000e+00 7.50000000e-01 5.02387045e-01] [1.25000000e-01 3.77168245e-01 8.72831755e-01] [3.75000000e-01 6.22831755e-01 3.72831755e-01] [8.75000000e-01 8.77168245e-01 6.27168245e-01] [6.25000000e-01 1.22831755e-01 1.27168245e-01] [8.72831755e-01 1.25000000e-01 3.77168245e-01] [3.72831755e-01 3.75000000e-01 6.22831755e-01] [6.27168245e-01 8.75000000e-01 8.77168245e-01] [1.27168245e-01 6.25000000e-01 1.22831755e-01] [3.77168245e-01 8.72831755e-01 1.25000000e-01] [6.22831755e-01 3.72831755e-01 3.75000000e-01] [8.77168245e-01 6.27168245e-01 8.75000000e-01] [1.22831755e-01 1.27168245e-01 6.25000000e-01] [1.27168245e-01 3.75000000e-01 3.77168245e-01] [3.72831755e-01 6.25000000e-01 8.77168245e-01] [6.27168245e-01 1.25000000e-01 6.22831755e-01] [8.72831755e-01 8.75000000e-01 1.22831755e-01] [8.75000000e-01 1.22831755e-01 8.72831755e-01] [1.25000000e-01 6.22831755e-01 6.27168245e-01] [6.25000000e-01 8.77168245e-01 3.72831755e-01] [3.75000000e-01 3.77168245e-01 1.27168245e-01] [6.22831755e-01 6.27168245e-01 1.25000000e-01] [1.22831755e-01 8.72831755e-01 8.75000000e-01] [3.77168245e-01 1.27168245e-01 3.75000000e-01] [8.77168245e-01 3.72831755e-01 6.25000000e-01] [8.75000000e-01 6.22831755e-01 1.27168245e-01] [6.25000000e-01 3.77168245e-01 6.27168245e-01] [1.25000000e-01 1.22831755e-01 3.72831755e-01] [3.75000000e-01 8.77168245e-01 8.72831755e-01] [1.27168245e-01 8.75000000e-01 6.22831755e-01] [6.27168245e-01 6.25000000e-01 3.77168245e-01] [3.72831755e-01 1.25000000e-01 1.22831755e-01] [8.72831755e-01 3.75000000e-01 8.77168245e-01] [6.22831755e-01 1.27168245e-01 8.75000000e-01] [3.77168245e-01 6.27168245e-01 6.25000000e-01] [1.22831755e-01 3.72831755e-01 1.25000000e-01] [8.77168245e-01 8.72831755e-01 3.75000000e-01] [3.75000000e-01 1.22831755e-01 6.27168245e-01] [1.25000000e-01 8.77168245e-01 1.27168245e-01] [6.25000000e-01 6.22831755e-01 8.72831755e-01] [8.75000000e-01 3.77168245e-01 3.72831755e-01] [6.27168245e-01 3.75000000e-01 1.22831755e-01] [1.27168245e-01 1.25000000e-01 8.77168245e-01] [8.72831755e-01 6.25000000e-01 6.22831755e-01] [3.72831755e-01 8.75000000e-01 3.77168245e-01] [1.22831755e-01 6.27168245e-01 3.75000000e-01] [8.77168245e-01 1.27168245e-01 1.25000000e-01] [6.22831755e-01 8.72831755e-01 6.25000000e-01] [3.77168245e-01 3.72831755e-01 8.75000000e-01]] cellpar = Cell([[11.448749105904144, -6.323776635603623e-34, 4.202643916956265e-32], [1.2171304869156506e-31, 11.448749105904144, 2.2078406643744855e-18], [-5.595120141906172e-32, 2.2078406643745757e-18, 11.448749105904144]]) forces = [[ 2.58714001e-31 1.76395910e-31 -9.40778186e-32] [-8.23180913e-32 -2.35194546e-31 9.40778186e-32] [ 6.11505821e-31 -4.70389093e-32 -4.70389093e-32] [ 9.40778186e-32 9.40778186e-32 -2.41074410e-31] [-2.82233456e-31 -5.87986366e-31 2.35194546e-32] [ 2.29314683e-31 -1.41116728e-31 -9.40778186e-32] [ 1.17854930e-63 2.35194546e-31 2.70473728e-31] [-9.40778186e-32 -1.88155637e-31 -5.17428002e-31] [ 1.17597273e-31 9.40778186e-32 -1.64636183e-31] [ 4.70389093e-31 1.41116728e-31 -1.41116728e-31] [-1.05837546e-31 -2.93993183e-31 2.82233456e-31] [-2.82233456e-31 4.70389093e-32 9.40778186e-32] [ 2.35194546e-32 1.36068686e-50 7.05583639e-32] [ 7.99661458e-31 -2.82233456e-31 -9.40778186e-32] [-7.05583639e-31 4.70389093e-31 -9.40778186e-32] [-1.88155637e-31 -1.05837546e-31 1.05837546e-31] [-1.67925046e-09 2.58714001e-31 -6.16424696e-42] [ 1.67925046e-09 -1.64636183e-31 1.41116728e-31] [ 1.67925046e-09 -3.11632774e-31 -2.58714001e-31] [-1.67925046e-09 6.05442211e-31 -5.20367934e-31] [-3.52791820e-32 -1.67925046e-09 -3.23953627e-28] [ 1.49936523e-31 1.67925046e-09 3.24424016e-28] [-2.70473728e-31 1.67925046e-09 3.23559676e-28] [-1.41116728e-31 -1.67925046e-09 -3.23377400e-28] [ 2.53936612e-31 -3.23747832e-28 -1.67925046e-09] [ 2.35194546e-32 3.24065344e-28 1.67925046e-09] [-5.17428002e-31 3.23465598e-28 1.67925046e-09] [ 5.64466911e-31 -3.24318179e-28 -1.67925046e-09] [-2.23434819e-31 -1.67925046e-09 -3.23883069e-28] [-4.70389093e-32 1.67925046e-09 3.23741952e-28] [-1.64636182e-31 1.67925046e-09 3.23883069e-28] [ 1.64636182e-31 -1.67925046e-09 -3.23694913e-28] [-1.67925046e-09 3.26332433e-31 1.88155637e-31] [ 1.67925046e-09 2.35194546e-31 2.11675092e-31] [ 1.67925046e-09 8.81979549e-32 3.05752910e-31] [-1.67925046e-09 -9.40778186e-32 1.64636183e-31] [ 2.11675092e-31 3.24188822e-28 1.67925046e-09] [ 3.05752910e-31 -3.23412680e-28 -1.67925046e-09] [-9.40778186e-32 -3.23483238e-28 -1.67925046e-09] [ 9.40778186e-32 3.24529854e-28 1.67925046e-09] [ 1.67925046e-09 7.05583639e-32 -2.93993183e-32] [-1.67925046e-09 1.41116728e-31 1.70516046e-31] [-1.67925046e-09 8.81979549e-32 2.84805896e-32] [ 1.67925046e-09 5.87986366e-32 -1.41116728e-31] [ 1.64636183e-31 1.67925046e-09 3.24153542e-28] [ 1.52876455e-31 -1.67925046e-09 -3.23806630e-28] [ 2.35194546e-32 -1.67925046e-09 -3.24153542e-28] [ 5.29187730e-32 1.67925046e-09 3.23880129e-28] [-2.38134478e-31 3.23718433e-28 1.67925046e-09] [ 6.76184321e-32 -3.23788991e-28 -1.67925046e-09] [ 8.20666782e-42 -3.23694913e-28 -1.67925046e-09] [-2.35194547e-32 3.23921288e-28 1.67925046e-09] [-1.64636182e-31 1.67925046e-09 3.24165302e-28] [-4.70389093e-32 -1.67925046e-09 -3.23788991e-28] [-1.29357001e-31 -1.67925046e-09 -3.23671394e-28] [-1.78784604e-31 1.67925046e-09 3.23796341e-28] [ 1.67925046e-09 -1.41116728e-31 6.16424698e-42] [-1.67925046e-09 6.76184321e-32 -1.64636183e-31] [-1.67925046e-09 5.87986366e-32 -7.64382276e-32] [ 1.67925046e-09 8.52580231e-32 -1.70516046e-31] [ 2.11675092e-31 -3.23953627e-28 -1.67925046e-09] [-5.29187730e-32 3.23883069e-28 1.67925046e-09] [ 7.05583639e-32 3.23812510e-28 1.67925046e-09] [ 6.46785003e-32 -3.23930108e-28 -1.67925046e-09] [-8.23180912e-32 3.59402818e-09 -3.59402818e-09] [ 1.52876455e-30 -3.59402818e-09 -3.59402818e-09] [-6.58544730e-31 3.59402818e-09 3.59402818e-09] [ 9.40778185e-32 -3.59402818e-09 3.59402818e-09] [-3.59402818e-09 6.93586358e-28 3.59402818e-09] [-3.59402818e-09 -6.93815673e-28 -3.59402818e-09] [ 3.59402818e-09 6.94221383e-28 3.59402818e-09] [ 3.59402818e-09 -6.92968972e-28 -3.59402818e-09] [ 3.59402818e-09 -3.59402818e-09 -6.92692619e-28] [-3.59402818e-09 -3.59402818e-09 -6.94080266e-28] [ 3.59402818e-09 3.59402818e-09 6.94197864e-28] [-3.59402818e-09 3.59402818e-09 6.93151248e-28] [ 3.59402818e-09 6.93327644e-28 3.59402818e-09] [-3.59402818e-09 6.93374683e-28 3.59402818e-09] [ 3.59402818e-09 -6.93068930e-28 -3.59402818e-09] [-3.59402818e-09 -6.94150825e-28 -3.59402818e-09] [ 6.46785003e-31 -3.59402818e-09 -3.59402818e-09] [-5.57729334e-41 -3.59402818e-09 3.59402818e-09] [-1.88155637e-31 3.59402818e-09 -3.59402818e-09] [-1.24653110e-30 3.59402818e-09 3.59402818e-09] [-3.59402818e-09 3.59402818e-09 6.92927813e-28] [-3.59402818e-09 -3.59402818e-09 -6.94480097e-28] [ 3.59402818e-09 3.59402818e-09 6.93445241e-28] [ 3.59402818e-09 -3.59402818e-09 -6.92833735e-28] [-3.52791820e-31 -3.59402818e-09 3.59402818e-09] [-2.35194546e-32 3.59402818e-09 3.59402818e-09] [ 1.99915364e-31 -3.59402818e-09 -3.59402818e-09] [-9.40778185e-32 3.59402818e-09 -3.59402818e-09] [ 3.59402818e-09 -6.93163008e-28 -3.59402818e-09] [ 3.59402818e-09 6.93068930e-28 3.59402818e-09] [-3.59402818e-09 -6.93421722e-28 -3.59402818e-09] [-3.59402818e-09 6.93539319e-28 3.59402818e-09] [-3.59402818e-09 3.59402818e-09 6.93068930e-28] [ 3.59402818e-09 3.59402818e-09 6.92880774e-28] [-3.59402818e-09 -3.59402818e-09 -6.93327644e-28] [ 3.59402818e-09 -3.59402818e-09 -6.92880774e-28] [-3.76311274e-31 -3.59402818e-09 3.59402818e-09] [ 3.88071002e-31 3.59402818e-09 3.59402818e-09] [-1.41116728e-31 -3.59402818e-09 -3.59402818e-09] [ 2.82233456e-31 3.59402818e-09 -3.59402818e-09] [ 3.59402818e-09 -6.92739658e-28 -3.59402818e-09] [ 3.59402818e-09 6.92669099e-28 3.59402818e-09] [-3.59402818e-09 -6.93280605e-28 -3.59402818e-09] [-3.59402818e-09 6.91892957e-28 3.59402818e-09] [-3.59402818e-09 3.59402818e-09 6.92880774e-28] [ 3.59402818e-09 3.59402818e-09 6.93468761e-28] [-3.59402818e-09 -3.59402818e-09 -6.93633397e-28] [ 3.59402818e-09 -3.59402818e-09 -6.92151671e-28]] stress = [-1.07055616e-10 -1.07055616e-10 -1.07055616e-10 -6.23390804e-27 3.13460721e-34 1.58566577e-50] energy per atom = -4.33541188613322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0