element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467'] model name: MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0.24988557] [0. 0. 0.4138066 ] [0. 0. 0.07834467]] spacegroup = 141 cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]] ========================================= Step Time Energy fmax BFGS: 0 09:48:00 -100.716740 1.0511 BFGS: 1 09:48:00 -100.838105 0.8620 BFGS: 2 09:48:00 -101.087653 0.2694 BFGS: 3 09:48:00 -101.132639 0.2198 BFGS: 4 09:48:00 -101.139764 0.1984 BFGS: 5 09:48:01 -101.161391 0.1116 BFGS: 6 09:48:01 -101.168108 0.0993 BFGS: 7 09:48:01 -101.169788 0.0999 BFGS: 8 09:48:01 -101.170186 0.0979 BFGS: 9 09:48:01 -101.171054 0.0933 BFGS: 10 09:48:01 -101.172765 0.0852 BFGS: 11 09:48:01 -101.175903 0.0747 BFGS: 12 09:48:01 -101.179617 0.0635 BFGS: 13 09:48:01 -101.182259 0.0751 BFGS: 14 09:48:01 -101.183601 0.0682 BFGS: 15 09:48:01 -101.184709 0.0523 BFGS: 16 09:48:01 -101.186130 0.0442 BFGS: 17 09:48:01 -101.187289 0.0314 BFGS: 18 09:48:01 -101.187717 0.0208 BFGS: 19 09:48:01 -101.187788 0.0182 BFGS: 20 09:48:01 -101.187810 0.0173 BFGS: 21 09:48:02 -101.187855 0.0152 BFGS: 22 09:48:02 -101.187934 0.0106 BFGS: 23 09:48:02 -101.188027 0.0077 BFGS: 24 09:48:02 -101.188078 0.0034 BFGS: 25 09:48:02 -101.188088 0.0007 BFGS: 26 09:48:02 -101.188089 0.0001 BFGS: 27 09:48:02 -101.188089 0.0000 BFGS: 28 09:48:02 -101.188089 0.0000 BFGS: 29 09:48:02 -101.188089 0.0000 Minimization converged after 29 steps. Maximum force component: 3.804837917008394e-09 eV/Angstrom Maximum stress component: 1.4251372230574873e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 6.85656113e-33 2.49327175e-01] [5.00000000e-01 5.00000000e-01 7.49327175e-01] [0.00000000e+00 5.00000000e-01 4.99327175e-01] [5.00000000e-01 0.00000000e+00 9.99327175e-01] [5.00000000e-01 1.37131223e-32 5.00672825e-01] [0.00000000e+00 5.00000000e-01 6.72824944e-04] [5.00000000e-01 5.00000000e-01 2.50672825e-01] [1.07040057e-32 0.00000000e+00 7.50672825e-01] [0.00000000e+00 4.57104075e-33 4.16481448e-01] [5.00000000e-01 5.00000000e-01 9.16481448e-01] [1.63207930e-32 5.00000000e-01 6.66481448e-01] [5.00000000e-01 0.00000000e+00 1.66481448e-01] [5.00000000e-01 2.28552038e-33 3.33518552e-01] [2.84975802e-33 5.00000000e-01 8.33518552e-01] [5.00000000e-01 5.00000000e-01 8.35185519e-02] [0.00000000e+00 0.00000000e+00 5.83518552e-01] [0.00000000e+00 2.47598041e-33 8.23351787e-02] [5.00000000e-01 5.00000000e-01 5.82335179e-01] [1.45216971e-32 5.00000000e-01 3.32335179e-01] [5.00000000e-01 9.14208150e-33 8.32335179e-01] [5.00000000e-01 0.00000000e+00 6.67664821e-01] [0.00000000e+00 5.00000000e-01 1.67664821e-01] [5.00000000e-01 5.00000000e-01 4.17664821e-01] [0.00000000e+00 0.00000000e+00 9.17664821e-01]] cellpar = Cell([[4.044796025088122, -2.101555432855066e-37, 1.9919580629811705e-38], [3.322838709694292e-37, 4.044796025088122, -1.201120519954143e-17], [-2.553928840708748e-37, -7.210689598298944e-17, 24.174986327744158]]) forces = [[-3.07006204e-47 -8.66798139e-27 2.90606013e-09] [-3.07006204e-47 -8.66795023e-27 2.90606013e-09] [-2.49279801e-32 -8.66792531e-27 2.90606013e-09] [-6.23199503e-33 -8.66793777e-27 2.90606013e-09] [ 3.07006204e-47 8.66791284e-27 -2.90606013e-09] [ 3.07006204e-47 8.66793777e-27 -2.90606013e-09] [-2.49279801e-32 8.66792531e-27 -2.90606013e-09] [-2.49279801e-32 8.66791284e-27 -2.90606013e-09] [-1.24639901e-32 -2.06813335e-27 6.93374672e-10] [-2.49279801e-32 -2.06813335e-27 6.93374672e-10] [-7.32504891e-48 -2.06813335e-27 6.93374672e-10] [-7.32504891e-48 -2.06810842e-27 6.93374672e-10] [ 3.73919702e-32 2.06813335e-27 -6.93374672e-10] [-2.49279801e-32 2.06813335e-27 -6.93374672e-10] [ 7.32504891e-48 2.06815827e-27 -6.93374672e-10] [ 7.32504891e-48 2.06815827e-27 -6.93374672e-10] [-1.24639901e-32 1.13486910e-26 -3.80483792e-09] [ 4.01956186e-47 1.13487658e-26 -3.80483792e-09] [ 4.01956186e-47 1.13487159e-26 -3.80483792e-09] [ 2.49279801e-32 1.13487159e-26 -3.80483792e-09] [ 2.49279801e-32 -1.13486910e-26 3.80483792e-09] [-2.49279801e-32 -1.13487159e-26 3.80483792e-09] [ 2.49279801e-32 -1.13487408e-26 3.80483792e-09] [ 2.49279801e-32 -1.13487159e-26 3.80483792e-09]] stress = [ 1.42513722e-10 1.42513722e-10 1.10470822e-10 1.84027912e-25 -4.01841929e-47 -6.17807057e-62] energy per atom = -4.21617036999567 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0