element(s): ['Ta'] AFLOW prototype label: A_tP30_136_af2ij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385'] model name: Sim_LAMMPS_Hybrid_DuanXieGuo_2019_TaHe__SM_016305073020_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60437979 0.60437979 0. ] [0.06743562 0.73877911 0. ] [0.87124792 0.5347056 0. ] [0.81892311 0.81892311 0.25057385]] spacegroup = 136 cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]] ========================================= Step Time Energy fmax BFGS: 0 16:56:30 -238.797874 0.839727 BFGS: 1 16:56:30 -238.837021 0.827115 BFGS: 2 16:56:30 -238.970529 0.769550 BFGS: 3 16:56:30 -239.069909 0.706667 BFGS: 4 16:56:30 -239.144557 0.639428 BFGS: 5 16:56:30 -239.201611 0.568582 BFGS: 6 16:56:30 -239.246611 0.494624 BFGS: 7 16:56:30 -239.283846 0.417844 BFGS: 8 16:56:30 -239.316489 0.338328 BFGS: 9 16:56:30 -239.346645 0.275060 BFGS: 10 16:56:30 -239.375316 0.253308 BFGS: 11 16:56:30 -239.401981 0.190587 BFGS: 12 16:56:30 -239.418854 0.186590 BFGS: 13 16:56:30 -239.424377 0.164530 BFGS: 14 16:56:30 -239.427286 0.129517 BFGS: 15 16:56:30 -239.428358 0.116141 BFGS: 16 16:56:30 -239.430275 0.101676 BFGS: 17 16:56:30 -239.432045 0.099144 BFGS: 18 16:56:30 -239.433550 0.105734 BFGS: 19 16:56:30 -239.434769 0.112310 BFGS: 20 16:56:30 -239.436264 0.112591 BFGS: 21 16:56:30 -239.438081 0.098693 BFGS: 22 16:56:30 -239.439896 0.069061 BFGS: 23 16:56:30 -239.441350 0.055907 BFGS: 24 16:56:30 -239.442528 0.043526 BFGS: 25 16:56:30 -239.443500 0.021847 BFGS: 26 16:56:30 -239.444038 0.013879 BFGS: 27 16:56:30 -239.444187 0.010732 BFGS: 28 16:56:30 -239.444219 0.008148 BFGS: 29 16:56:30 -239.444238 0.005499 BFGS: 30 16:56:30 -239.444254 0.002736 BFGS: 31 16:56:31 -239.444260 0.001649 BFGS: 32 16:56:31 -239.444261 0.001604 BFGS: 33 16:56:31 -239.444262 0.001405 BFGS: 34 16:56:31 -239.444263 0.001099 BFGS: 35 16:56:31 -239.444264 0.000957 BFGS: 36 16:56:31 -239.444264 0.001038 BFGS: 37 16:56:31 -239.444265 0.001023 BFGS: 38 16:56:31 -239.444265 0.000865 BFGS: 39 16:56:31 -239.444265 0.000549 BFGS: 40 16:56:31 -239.444266 0.000470 BFGS: 41 16:56:31 -239.444266 0.000266 BFGS: 42 16:56:31 -239.444266 0.000094 BFGS: 43 16:56:31 -239.444266 0.000018 BFGS: 44 16:56:31 -239.444266 0.000005 BFGS: 45 16:56:31 -239.444266 0.000001 BFGS: 46 16:56:31 -239.444266 0.000000 BFGS: 47 16:56:31 -239.444266 0.000000 Minimization converged after 47 steps. Maximum force component: 3.262357570229322e-09 eV/Angstrom Maximum stress component: 1.6060442297453767e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.01249004e-01 6.01249004e-01 0.00000000e+00] [3.98750996e-01 3.98750996e-01 5.71715188e-33] [8.98750996e-01 1.01249004e-01 5.00000000e-01] [1.01249004e-01 8.98750996e-01 5.00000000e-01] [6.57002886e-02 7.35592001e-01 2.66081282e-33] [9.34299711e-01 2.64407999e-01 1.79784650e-34] [7.64407999e-01 5.65700289e-01 5.00000000e-01] [2.35592001e-01 4.34299711e-01 5.00000000e-01] [4.34299711e-01 2.35592001e-01 5.00000000e-01] [5.65700289e-01 7.64407999e-01 5.00000000e-01] [7.35592001e-01 6.57002886e-02 0.00000000e+00] [2.64407999e-01 9.34299711e-01 6.75990285e-33] [8.68318352e-01 5.36399536e-01 0.00000000e+00] [1.31681648e-01 4.63600464e-01 1.19377008e-32] [9.63600464e-01 3.68318352e-01 5.00000000e-01] [3.63995358e-02 6.31681648e-01 5.00000000e-01] [6.31681648e-01 3.63995358e-02 5.00000000e-01] [3.68318352e-01 9.63600464e-01 5.00000000e-01] [5.36399536e-01 8.68318352e-01 1.43827720e-34] [4.63600464e-01 1.31681648e-01 7.19138601e-35] [8.16944600e-01 8.16944600e-01 2.50396515e-01] [1.83055400e-01 1.83055400e-01 2.50396515e-01] [6.83055400e-01 3.16944600e-01 7.50396515e-01] [3.16944600e-01 6.83055400e-01 7.50396515e-01] [6.83055400e-01 3.16944600e-01 2.49603485e-01] [3.16944600e-01 6.83055400e-01 2.49603485e-01] [8.16944600e-01 8.16944600e-01 7.49603485e-01] [1.83055400e-01 1.83055400e-01 7.49603485e-01]] cellpar = Cell([[10.147194363415498, -1.0305747076891628e-35, 1.181710981873152e-31], [-1.2566258137054684e-35, 10.147194363415506, -4.169233292894308e-18], [-7.385508192201876e-33, -2.1920481882515435e-18, 5.356213509145574]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.37332689e-10 4.37332689e-10 -1.79672771e-28] [-4.37332689e-10 -4.37332689e-10 1.79689276e-28] [-4.37332689e-10 4.37332689e-10 -1.79689276e-28] [ 4.37332689e-10 -4.37332689e-10 1.79656266e-28] [ 3.26235757e-09 3.11321461e-10 -1.27930858e-28] [-3.26235757e-09 -3.11321461e-10 1.27926732e-28] [-3.11321461e-10 3.26235757e-09 -1.34042271e-27] [ 3.11321461e-10 -3.26235757e-09 1.34042271e-27] [-3.26235757e-09 3.11321461e-10 -1.27947363e-28] [ 3.26235757e-09 -3.11321461e-10 1.27947363e-28] [ 3.11321461e-10 3.26235757e-09 -1.34041446e-27] [-3.11321461e-10 -3.26235757e-09 1.34041446e-27] [-1.94438242e-09 -1.58888560e-09 6.52801113e-28] [ 1.94438242e-09 1.58888560e-09 -6.52873323e-28] [ 1.58888560e-09 -1.94438242e-09 7.98899048e-28] [-1.58888560e-09 1.94438242e-09 -7.98932058e-28] [ 1.94438242e-09 -1.58888560e-09 6.52867134e-28] [-1.94438242e-09 1.58888560e-09 -6.52801113e-28] [-1.58888560e-09 -1.94438242e-09 7.98915553e-28] [ 1.58888560e-09 1.94438242e-09 -7.98881511e-28] [-1.84987554e-09 -1.84987554e-09 1.51503938e-10] [ 1.84987554e-09 1.84987554e-09 1.51503938e-10] [ 1.84987554e-09 -1.84987554e-09 1.51503938e-10] [-1.84987554e-09 1.84987554e-09 1.51503938e-10] [ 1.84987554e-09 -1.84987554e-09 -1.51503938e-10] [-1.84987554e-09 1.84987554e-09 -1.51503938e-10] [-1.84987554e-09 -1.84987554e-09 -1.51503938e-10] [ 1.84987554e-09 1.84987554e-09 -1.51503938e-10]] stress = [-1.60604423e-10 -1.60604423e-10 -1.50632356e-10 -1.20287080e-26 2.26786187e-34 2.37758078e-50] energy per atom = -7.981475521092435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0