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_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 ==== 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 09:57:25 -238.797874 0.839730 BFGS: 1 09:57:26 -238.837021 0.827115 BFGS: 2 09:57:26 -238.970529 0.769547 BFGS: 3 09:57:26 -239.069910 0.706670 BFGS: 4 09:57:26 -239.144557 0.639424 BFGS: 5 09:57:26 -239.201611 0.568584 BFGS: 6 09:57:26 -239.246612 0.494631 BFGS: 7 09:57:26 -239.283847 0.417851 BFGS: 8 09:57:26 -239.316489 0.338337 BFGS: 9 09:57:26 -239.346644 0.275057 BFGS: 10 09:57:26 -239.375315 0.253307 BFGS: 11 09:57:26 -239.401981 0.190591 BFGS: 12 09:57:26 -239.418853 0.186568 BFGS: 13 09:57:26 -239.424377 0.164540 BFGS: 14 09:57:26 -239.427286 0.129506 BFGS: 15 09:57:26 -239.428358 0.116139 BFGS: 16 09:57:26 -239.430277 0.101681 BFGS: 17 09:57:26 -239.432046 0.099148 BFGS: 18 09:57:26 -239.433551 0.105750 BFGS: 19 09:57:26 -239.434769 0.112333 BFGS: 20 09:57:26 -239.436265 0.112574 BFGS: 21 09:57:26 -239.438083 0.098653 BFGS: 22 09:57:26 -239.439896 0.069055 BFGS: 23 09:57:26 -239.441352 0.055913 BFGS: 24 09:57:26 -239.442528 0.043510 BFGS: 25 09:57:26 -239.443500 0.021852 BFGS: 26 09:57:27 -239.444038 0.013870 BFGS: 27 09:57:27 -239.444187 0.010735 BFGS: 28 09:57:27 -239.444219 0.008143 BFGS: 29 09:57:27 -239.444238 0.005501 BFGS: 30 09:57:27 -239.444254 0.002729 BFGS: 31 09:57:27 -239.444260 0.001648 BFGS: 32 09:57:27 -239.444261 0.001602 BFGS: 33 09:57:27 -239.444262 0.001405 BFGS: 34 09:57:27 -239.444263 0.001101 BFGS: 35 09:57:27 -239.444264 0.000958 BFGS: 36 09:57:27 -239.444264 0.001035 BFGS: 37 09:57:27 -239.444265 0.001023 BFGS: 38 09:57:27 -239.444265 0.000865 BFGS: 39 09:57:27 -239.444265 0.000548 BFGS: 40 09:57:27 -239.444265 0.000470 BFGS: 41 09:57:27 -239.444265 0.000267 BFGS: 42 09:57:27 -239.444265 0.000094 BFGS: 43 09:57:27 -239.444265 0.000018 BFGS: 44 09:57:27 -239.444265 0.000005 BFGS: 45 09:57:27 -239.444265 0.000001 BFGS: 46 09:57:27 -239.444265 0.000000 BFGS: 47 09:57:27 -239.444265 0.000000 Minimization converged after 47 steps. Maximum force component: 3.278338608160359e-09 eV/Angstrom Maximum stress component: 1.599996258898636e-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] [6.01248988e-01 6.01248988e-01 5.75310959e-34] [3.98751012e-01 3.98751012e-01 0.00000000e+00] [8.98751012e-01 1.01248988e-01 5.00000000e-01] [1.01248988e-01 8.98751012e-01 5.00000000e-01] [6.57002681e-02 7.35592008e-01 0.00000000e+00] [9.34299732e-01 2.64407992e-01 1.13623914e-32] [7.64407992e-01 5.65700268e-01 5.00000000e-01] [2.35592008e-01 4.34299732e-01 5.00000000e-01] [4.34299732e-01 2.35592008e-01 5.00000000e-01] [5.65700268e-01 7.64407992e-01 5.00000000e-01] [7.35592008e-01 6.57002681e-02 1.83380368e-33] [2.64407992e-01 9.34299732e-01 0.00000000e+00] [8.68318353e-01 5.36399532e-01 0.00000000e+00] [1.31681647e-01 4.63600468e-01 9.20497535e-33] [9.63600468e-01 3.68318353e-01 5.00000000e-01] [3.63995317e-02 6.31681647e-01 5.00000000e-01] [6.31681647e-01 3.63995317e-02 5.00000000e-01] [3.68318353e-01 9.63600468e-01 5.00000000e-01] [5.36399532e-01 8.68318353e-01 0.00000000e+00] [4.63600468e-01 1.31681647e-01 0.00000000e+00] [8.16944623e-01 8.16944623e-01 2.50396504e-01] [1.83055377e-01 1.83055377e-01 2.50396504e-01] [6.83055377e-01 3.16944623e-01 7.50396504e-01] [3.16944623e-01 6.83055377e-01 7.50396504e-01] [6.83055377e-01 3.16944623e-01 2.49603496e-01] [3.16944623e-01 6.83055377e-01 2.49603496e-01] [8.16944623e-01 8.16944623e-01 7.49603496e-01] [1.83055377e-01 1.83055377e-01 7.49603496e-01]] cellpar = Cell([[10.147192957256726, -4.0115276418321274e-36, -1.4823127081111008e-31], [-2.751887044964735e-36, 10.147192957256731, -2.291014412443361e-17], [-5.414987678701684e-32, -1.1837624767135742e-17, 5.356212776819077]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.29421720e-10 4.29421720e-10 -9.69540399e-28] [-4.29421720e-10 -4.29421720e-10 9.69540399e-28] [-4.29421720e-10 4.29421720e-10 -9.69540399e-28] [ 4.29421720e-10 -4.29421720e-10 9.69540399e-28] [ 3.27833861e-09 3.34216369e-10 -7.54587521e-28] [-3.27833861e-09 -3.34216369e-10 7.54587521e-28] [-3.34216369e-10 3.27833861e-09 -7.40177213e-27] [ 3.34216369e-10 -3.27833861e-09 7.40177213e-27] [-3.27833861e-09 3.34216369e-10 -7.54587521e-28] [ 3.27833861e-09 -3.34216369e-10 7.54587521e-28] [ 3.34216369e-10 3.27833861e-09 -7.40177213e-27] [-3.34216369e-10 -3.27833861e-09 7.40177213e-27] [-1.95984685e-09 -1.58531531e-09 3.57942755e-27] [ 1.95984685e-09 1.58531531e-09 -3.57929551e-27] [ 1.58531531e-09 -1.95984685e-09 4.42490588e-27] [-1.58531531e-09 1.95984685e-09 -4.42503792e-27] [ 1.95984685e-09 -1.58531531e-09 3.57922949e-27] [-1.95984685e-09 1.58531531e-09 -3.57936153e-27] [-1.58531531e-09 -1.95984685e-09 4.42503792e-27] [ 1.58531531e-09 1.95984685e-09 -4.42490588e-27] [-1.84170359e-09 -1.84170359e-09 1.87163675e-10] [ 1.84170359e-09 1.84170359e-09 1.87163675e-10] [ 1.84170359e-09 -1.84170359e-09 1.87163675e-10] [-1.84170359e-09 1.84170359e-09 1.87163675e-10] [ 1.84170359e-09 -1.84170359e-09 -1.87163675e-10] [-1.84170359e-09 1.84170359e-09 -1.87163675e-10] [-1.84170359e-09 -1.84170359e-09 -1.87163675e-10] [ 1.84170359e-09 1.84170359e-09 -1.87163675e-10]] stress = [-1.59999626e-10 -1.59999626e-10 -1.50246919e-10 3.72480165e-26 7.08707019e-35 -8.30651515e-51] energy per atom = -7.981476516139602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0