element(s): ['B'] AFLOW prototype label: A_tP48_134_2m2n Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6368', '0.58008753', '0.62458439', '0.13261251', '0.49453239', '0.66973562', '0.57898652', '0.83369612', '0.65429097', '0.47700353', '0.83295245', '0.34095524'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0.87458439 0.87458439 0.38261251] [0.74453239 0.74453239 0.91973562] [0.32898652 0.08369612 0.40429097] [0.22700353 0.08295245 0.09095524]] spacegroup = 134 cell = [[8.6368, 0, 0], [0, 8.6368, 0], [0, 0, 5.0101]] ========================================= Step Time Energy fmax BFGS: 0 17:56:34 -262.022321 3.212807 BFGS: 1 17:56:34 -263.188243 1.238070 BFGS: 2 17:56:35 -263.336703 0.402606 BFGS: 3 17:56:35 -263.378655 0.355476 BFGS: 4 17:56:36 -263.424260 0.192998 BFGS: 5 17:56:36 -263.431038 0.111258 BFGS: 6 17:56:36 -263.433902 0.092374 BFGS: 7 17:56:38 -263.434601 0.091252 BFGS: 8 17:56:38 -263.435092 0.090795 BFGS: 9 17:56:39 -263.435607 0.091614 BFGS: 10 17:56:40 -263.437027 0.093255 BFGS: 11 17:56:40 -263.439228 0.091343 BFGS: 12 17:56:41 -263.442777 0.082062 BFGS: 13 17:56:42 -263.446318 0.076615 BFGS: 14 17:56:42 -263.449555 0.056215 BFGS: 15 17:56:43 -263.451547 0.025772 BFGS: 16 17:56:43 -263.451777 0.026086 BFGS: 17 17:56:44 -263.451943 0.026288 BFGS: 18 17:56:45 -263.452078 0.026518 BFGS: 19 17:56:46 -263.452522 0.027314 BFGS: 20 17:56:46 -263.453318 0.034447 BFGS: 21 17:56:46 -263.454948 0.052347 BFGS: 22 17:56:47 -263.456749 0.057405 BFGS: 23 17:56:47 -263.458482 0.051673 BFGS: 24 17:56:47 -263.460019 0.037176 BFGS: 25 17:56:47 -263.461029 0.032362 BFGS: 26 17:56:48 -263.461205 0.030903 BFGS: 27 17:56:48 -263.461323 0.029106 BFGS: 28 17:56:48 -263.461434 0.027132 BFGS: 29 17:56:48 -263.461618 0.023977 BFGS: 30 17:56:48 -263.461935 0.025761 BFGS: 31 17:56:49 -263.462434 0.027195 BFGS: 32 17:56:49 -263.462995 0.021169 BFGS: 33 17:56:49 -263.463354 0.012338 BFGS: 34 17:56:50 -263.463461 0.005103 BFGS: 35 17:56:50 -263.463477 0.001850 BFGS: 36 17:56:50 -263.463479 0.000562 BFGS: 37 17:56:50 -263.463479 0.000127 BFGS: 38 17:56:51 -263.463479 0.000043 BFGS: 39 17:56:52 -263.463479 0.000017 BFGS: 40 17:56:52 -263.463479 0.000005 BFGS: 41 17:56:52 -263.463479 0.000001 BFGS: 42 17:56:53 -263.463479 0.000000 BFGS: 43 17:56:53 -263.463479 0.000000 BFGS: 44 17:56:53 -263.463479 0.000000 Minimization converged after 44 steps. Maximum force component: 5.680203023650938e-09 eV/Angstrom Maximum stress component: 8.625978762885822e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.87771527 0.87771527 0.38623277] [0.12228473 0.12228473 0.38623277] [0.62228473 0.37771527 0.88623277] [0.37771527 0.62228473 0.88623277] [0.12228473 0.87771527 0.61376723] [0.87771527 0.12228473 0.61376723] [0.37771527 0.37771527 0.11376723] [0.62228473 0.62228473 0.11376723] [0.74126468 0.74126468 0.92225004] [0.25873532 0.25873532 0.92225004] [0.75873532 0.24126468 0.42225004] [0.24126468 0.75873532 0.42225004] [0.25873532 0.74126468 0.07774996] [0.74126468 0.25873532 0.07774996] [0.24126468 0.24126468 0.57774996] [0.75873532 0.75873532 0.57774996] [0.32783579 0.08587243 0.39696774] [0.67216421 0.91412757 0.39696774] [0.41412757 0.82783579 0.89696774] [0.58587243 0.17216421 0.89696774] [0.67216421 0.08587243 0.60303226] [0.32783579 0.91412757 0.60303226] [0.58587243 0.82783579 0.10303226] [0.41412757 0.17216421 0.10303226] [0.17216421 0.41412757 0.10303226] [0.82783579 0.58587243 0.10303226] [0.08587243 0.67216421 0.60303226] [0.91412757 0.32783579 0.60303226] [0.82783579 0.41412757 0.89696774] [0.17216421 0.58587243 0.89696774] [0.91412757 0.67216421 0.39696774] [0.08587243 0.32783579 0.39696774] [0.22775485 0.08343404 0.0953599 ] [0.77224515 0.91656596 0.0953599 ] [0.41656596 0.72775485 0.5953599 ] [0.58343404 0.27224515 0.5953599 ] [0.77224515 0.08343404 0.9046401 ] [0.22775485 0.91656596 0.9046401 ] [0.58343404 0.72775485 0.4046401 ] [0.41656596 0.27224515 0.4046401 ] [0.27224515 0.41656596 0.4046401 ] [0.72775485 0.58343404 0.4046401 ] [0.08343404 0.77224515 0.9046401 ] [0.91656596 0.22775485 0.9046401 ] [0.72775485 0.41656596 0.5953599 ] [0.27224515 0.58343404 0.5953599 ] [0.91656596 0.77224515 0.0953599 ] [0.08343404 0.22775485 0.0953599 ]] cellpar = Cell([[8.59230480308502, 1.216538629047538e-36, 3.909601759456125e-39], [1.5978651146508117e-38, 8.592304803085021, -2.5522354939450997e-19], [3.491639456211164e-37, -1.5605797012843495e-19, 5.0667171548962875]]) forces = [[-1.86886192e-09 -1.86886192e-09 -4.10836653e-09] [ 1.86886192e-09 1.86886192e-09 -4.10836653e-09] [ 1.86886192e-09 -1.86886192e-09 -4.10836653e-09] [-1.86886192e-09 1.86886192e-09 -4.10836653e-09] [ 1.86886192e-09 -1.86886192e-09 4.10836653e-09] [-1.86886192e-09 1.86886192e-09 4.10836653e-09] [-1.86886192e-09 -1.86886192e-09 4.10836653e-09] [ 1.86886192e-09 1.86886192e-09 4.10836653e-09] [-5.34697854e-09 -5.34697854e-09 -7.43952352e-10] [ 5.34697854e-09 5.34697854e-09 -7.43952352e-10] [ 5.34697854e-09 -5.34697854e-09 -7.43952352e-10] [-5.34697854e-09 5.34697854e-09 -7.43952352e-10] [ 5.34697854e-09 -5.34697854e-09 7.43952352e-10] [-5.34697854e-09 5.34697854e-09 7.43952352e-10] [-5.34697854e-09 -5.34697854e-09 7.43952352e-10] [ 5.34697854e-09 5.34697854e-09 7.43952352e-10] [-1.16193195e-09 2.96422625e-09 4.83480256e-10] [ 1.16193195e-09 -2.96422625e-09 4.83480256e-10] [-2.96422625e-09 -1.16193195e-09 4.83480256e-10] [ 2.96422625e-09 1.16193195e-09 4.83480256e-10] [ 1.16193195e-09 2.96422625e-09 -4.83480256e-10] [-1.16193195e-09 -2.96422625e-09 -4.83480256e-10] [ 2.96422625e-09 -1.16193195e-09 -4.83480256e-10] [-2.96422625e-09 1.16193195e-09 -4.83480256e-10] [ 1.16193195e-09 -2.96422625e-09 -4.83480256e-10] [-1.16193195e-09 2.96422625e-09 -4.83480256e-10] [ 2.96422625e-09 1.16193195e-09 -4.83480256e-10] [-2.96422625e-09 -1.16193195e-09 -4.83480256e-10] [-1.16193195e-09 -2.96422625e-09 4.83480256e-10] [ 1.16193195e-09 2.96422625e-09 4.83480256e-10] [-2.96422625e-09 1.16193195e-09 4.83480256e-10] [ 2.96422625e-09 -1.16193195e-09 4.83480256e-10] [-5.68020302e-09 -1.18443704e-09 -1.80065199e-11] [ 5.68020302e-09 1.18443704e-09 -1.80065199e-11] [ 1.18443704e-09 -5.68020302e-09 -1.80065199e-11] [-1.18443704e-09 5.68020302e-09 -1.80065199e-11] [ 5.68020302e-09 -1.18443704e-09 1.80065199e-11] [-5.68020302e-09 1.18443704e-09 1.80065199e-11] [-1.18443704e-09 -5.68020302e-09 1.80065199e-11] [ 1.18443704e-09 5.68020302e-09 1.80065199e-11] [ 5.68020302e-09 1.18443704e-09 1.80065199e-11] [-5.68020302e-09 -1.18443704e-09 1.80065199e-11] [-1.18443704e-09 5.68020302e-09 1.80065199e-11] [ 1.18443704e-09 -5.68020302e-09 1.80065199e-11] [-5.68020302e-09 1.18443704e-09 -1.80065199e-11] [ 5.68020302e-09 -1.18443704e-09 -1.80065199e-11] [ 1.18443704e-09 5.68020302e-09 -1.80065199e-11] [-1.18443704e-09 -5.68020302e-09 -1.80065199e-11]] stress = [ 8.62597876e-10 8.62597876e-10 5.95662507e-10 7.40894595e-27 -4.51707098e-47 1.38897722e-63] energy per atom = -5.488822473655126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0