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 17:56:35 -238.797874 0.839730 BFGS: 1 17:56:36 -238.837021 0.827115 BFGS: 2 17:56:36 -238.970529 0.769547 BFGS: 3 17:56:37 -239.069910 0.706670 BFGS: 4 17:56:37 -239.144557 0.639424 BFGS: 5 17:56:37 -239.201611 0.568584 BFGS: 6 17:56:38 -239.246612 0.494631 BFGS: 7 17:56:38 -239.283847 0.417851 BFGS: 8 17:56:39 -239.316489 0.338337 BFGS: 9 17:56:39 -239.346644 0.275057 BFGS: 10 17:56:39 -239.375315 0.253307 BFGS: 11 17:56:40 -239.401981 0.190591 BFGS: 12 17:56:40 -239.418853 0.186568 BFGS: 13 17:56:41 -239.424377 0.164540 BFGS: 14 17:56:41 -239.427286 0.129506 BFGS: 15 17:56:42 -239.428358 0.116139 BFGS: 16 17:56:42 -239.430277 0.101681 BFGS: 17 17:56:43 -239.432046 0.099148 BFGS: 18 17:56:44 -239.433551 0.105750 BFGS: 19 17:56:45 -239.434769 0.112333 BFGS: 20 17:56:45 -239.436265 0.112574 BFGS: 21 17:56:46 -239.438083 0.098653 BFGS: 22 17:56:47 -239.439896 0.069055 BFGS: 23 17:56:48 -239.441352 0.055913 BFGS: 24 17:56:49 -239.442528 0.043510 BFGS: 25 17:56:49 -239.443500 0.021852 BFGS: 26 17:56:50 -239.444038 0.013870 BFGS: 27 17:56:51 -239.444187 0.010735 BFGS: 28 17:56:51 -239.444219 0.008143 BFGS: 29 17:56:52 -239.444238 0.005501 BFGS: 30 17:56:52 -239.444254 0.002729 BFGS: 31 17:56:53 -239.444260 0.001648 BFGS: 32 17:56:54 -239.444261 0.001602 BFGS: 33 17:56:54 -239.444262 0.001405 BFGS: 34 17:56:55 -239.444263 0.001101 BFGS: 35 17:56:55 -239.444264 0.000958 BFGS: 36 17:56:56 -239.444264 0.001035 BFGS: 37 17:56:57 -239.444265 0.001023 BFGS: 38 17:56:57 -239.444265 0.000865 BFGS: 39 17:56:58 -239.444265 0.000548 BFGS: 40 17:57:00 -239.444265 0.000470 BFGS: 41 17:57:02 -239.444265 0.000267 BFGS: 42 17:57:03 -239.444265 0.000094 BFGS: 43 17:57:04 -239.444265 0.000018 BFGS: 44 17:57:05 -239.444265 0.000005 BFGS: 45 17:57:06 -239.444265 0.000001 BFGS: 46 17:57:07 -239.444265 0.000000 BFGS: 47 17:57:08 -239.444265 0.000000 Minimization converged after 47 steps. Maximum force component: 3.278332240730573e-09 eV/Angstrom Maximum stress component: 1.5999892599307397e-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 2.87655480e-33] [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 0.00000000e+00] [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 0.00000000e+00] [2.64407992e-01 9.34299732e-01 0.00000000e+00] [8.68318353e-01 5.36399532e-01 8.05435343e-33] [1.31681647e-01 4.63600468e-01 0.00000000e+00] [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 5.32162637e-33] [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([[10.147192957256733, -1.160147223485963e-36, 1.1448311268900799e-32], [2.005115156447558e-37, 10.147192957256731, 1.2370146682213953e-17], [8.158021070702778e-32, 6.341478424477575e-18, 5.356212776819076]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.29414535e-10 4.29414535e-10 5.23486723e-28] [-4.29414535e-10 -4.29414535e-10 -5.23420703e-28] [-4.29414535e-10 4.29414535e-10 5.23519733e-28] [ 4.29414535e-10 -4.29414535e-10 -5.23470218e-28] [ 3.27833224e-09 3.34207749e-10 4.07422909e-28] [-3.27833224e-09 -3.34207749e-10 -4.07422909e-28] [-3.34207749e-10 3.27833224e-09 3.99651912e-27] [ 3.34207749e-10 -3.27833224e-09 -3.99651912e-27] [-3.27833224e-09 3.34207749e-10 4.07389899e-28] [ 3.27833224e-09 -3.34207749e-10 -4.07455919e-28] [ 3.34207749e-10 3.27833224e-09 3.99658514e-27] [-3.34207749e-10 -3.27833224e-09 -3.99651912e-27] [-1.95983328e-09 -1.58532249e-09 -1.93262036e-27] [ 1.95983328e-09 1.58532249e-09 1.93268638e-27] [ 1.58532249e-09 -1.95983328e-09 -2.38917553e-27] [-1.58532249e-09 1.95983328e-09 2.38917553e-27] [ 1.95983328e-09 -1.58532249e-09 -1.93268638e-27] [-1.95983328e-09 1.58532249e-09 1.93262036e-27] [-1.58532249e-09 -1.95983328e-09 -2.38917553e-27] [ 1.58532249e-09 1.95983328e-09 2.38917553e-27] [-1.84169976e-09 -1.84169976e-09 1.87161597e-10] [ 1.84169976e-09 1.84169976e-09 1.87161597e-10] [ 1.84169976e-09 -1.84169976e-09 1.87161597e-10] [-1.84169976e-09 1.84169976e-09 1.87161597e-10] [ 1.84169976e-09 -1.84169976e-09 -1.87161597e-10] [-1.84169976e-09 1.84169976e-09 -1.87161597e-10] [-1.84169976e-09 -1.84169976e-09 -1.87161597e-10] [ 1.84169976e-09 1.84169976e-09 -1.87161597e-10]] stress = [-1.59998926e-10 -1.59998926e-10 -1.50246702e-10 -1.72100707e-27 1.79932476e-42 2.10893005e-58] energy per atom = -7.9814765161396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0