element(s): ['B', 'N'] AFLOW prototype label: AB_hP4_194_c_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.5126', '3.2197723'] Parameter values for parameter set 1: ['2.5123', '3.097759'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.75 ]] spacegroup = 194 cell = [[2.5126, 0, 0], [-1.2563, 2.1759754295488, 0], [0, 0, 8.09]] ========================================= Step Time Energy fmax BFGS: 0 15:50:06 -26.917827 3.9755 BFGS: 1 15:50:06 -27.384692 10.1114 BFGS: 2 15:50:06 -26.919326 10.4681 BFGS: 3 15:50:06 -27.477170 10.5203 BFGS: 4 15:50:06 -27.104057 3.8116 BFGS: 5 15:50:06 -27.213805 4.9220 BFGS: 6 15:50:06 -27.181546 11.0433 BFGS: 7 15:50:06 -27.456067 11.4149 BFGS: 8 15:50:06 -27.550414 8.7621 BFGS: 9 15:50:06 -27.619352 1.3231 BFGS: 10 15:50:06 -27.620227 0.4557 BFGS: 11 15:50:06 -27.620443 0.0827 BFGS: 12 15:50:06 -27.620640 0.1776 BFGS: 13 15:50:06 -27.621464 0.7911 BFGS: 14 15:50:06 -27.623316 1.6498 BFGS: 15 15:50:06 -27.626008 2.3461 BFGS: 16 15:50:06 -27.628901 2.7885 BFGS: 17 15:50:06 -27.631973 3.0844 BFGS: 18 15:50:06 -27.635179 3.2821 BFGS: 19 15:50:06 -27.638498 3.4098 BFGS: 20 15:50:06 -27.641928 3.4945 BFGS: 21 15:50:06 -27.645518 3.5553 BFGS: 22 15:50:06 -27.649457 3.5725 BFGS: 23 15:50:06 -27.653830 3.5425 BFGS: 24 15:50:06 -27.658638 3.4734 BFGS: 25 15:50:06 -27.663828 3.3771 BFGS: 26 15:50:07 -27.669318 3.2661 BFGS: 27 15:50:07 -27.675004 3.1520 BFGS: 28 15:50:07 -27.680774 3.0452 BFGS: 29 15:50:07 -27.686443 2.9528 BFGS: 30 15:50:07 -27.691856 2.8581 BFGS: 31 15:50:07 -27.696875 2.7361 BFGS: 32 15:50:07 -27.701423 2.5690 BFGS: 33 15:50:07 -27.705413 2.3433 BFGS: 34 15:50:07 -27.708561 2.0317 BFGS: 35 15:50:07 -27.710396 1.4568 BFGS: 36 15:50:07 -27.711019 0.9681 BFGS: 37 15:50:07 -27.711530 0.0093 BFGS: 38 15:50:07 -27.711529 0.0001 BFGS: 39 15:50:07 -27.711529 0.0000 BFGS: 40 15:50:07 -27.711529 0.0000 BFGS: 41 15:50:07 -27.711529 0.0000 Minimization converged after 41 steps. Maximum force component: 1.743983042535703e-30 eV/Angstrom Maximum stress component: 2.6658212737185203e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.75 ] [0.66666666 0.33333334 0.25 ]] cellpar = Cell([[2.552767090893001, 1.1573659862923226e-18, 2.3027647607137016e-29], [-1.2763835454465005, 2.2107611506582376, 4.605492693372863e-29], [5.758257259629076e-29, 1.6622621442429146e-28, 5.865734270445696]]) forces = [[-1.00688908e-30 1.16265536e-30 2.11930191e-59] [ 1.00688908e-30 -1.16265536e-30 1.50626577e-33] [ 3.35629693e-31 -1.74398304e-30 -4.23861350e-59] [ 0.00000000e+00 1.74398304e-30 4.54137368e-59]] stress = [ 2.66582127e-10 2.66582127e-10 3.85633396e-12 8.00010766e-33 5.07618051e-33 -6.53268410e-26] energy per atom = -6.872202699131026 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.75 ]] spacegroup = 194 cell = [[2.5123, 0, 0], [-1.25615, 2.1757156219276, 0], [0, 0, 7.7825]] ========================================= Step Time Energy fmax BFGS: 0 15:50:08 -26.926602 3.9884 BFGS: 1 15:50:08 -27.387819 9.8431 BFGS: 2 15:50:08 -26.942141 10.4930 BFGS: 3 15:50:08 -27.507601 10.2482 BFGS: 4 15:50:08 -27.110345 3.8003 BFGS: 5 15:50:08 -27.220524 4.8011 BFGS: 6 15:50:08 -27.207992 11.0726 BFGS: 7 15:50:08 -27.448176 11.1810 BFGS: 8 15:50:08 -27.579412 8.0078 BFGS: 9 15:50:08 -27.629580 2.4967 BFGS: 10 15:50:08 -27.632763 0.6111 BFGS: 11 15:50:08 -27.633074 0.0778 BFGS: 12 15:50:08 -27.633200 0.1133 BFGS: 13 15:50:08 -27.634048 0.7594 BFGS: 14 15:50:08 -27.635712 1.5362 BFGS: 15 15:50:09 -27.638211 2.1637 BFGS: 16 15:50:09 -27.640898 2.5416 BFGS: 17 15:50:09 -27.643780 2.7916 BFGS: 18 15:50:09 -27.646833 2.9843 BFGS: 19 15:50:09 -27.650193 3.1192 BFGS: 20 15:50:09 -27.653976 3.1906 BFGS: 21 15:50:09 -27.658210 3.2062 BFGS: 22 15:50:09 -27.662861 3.1790 BFGS: 23 15:50:09 -27.667862 3.1231 BFGS: 24 15:50:09 -27.673120 3.0513 BFGS: 25 15:50:09 -27.678528 2.9752 BFGS: 26 15:50:09 -27.683969 2.9038 BFGS: 27 15:50:09 -27.689247 2.8386 BFGS: 28 15:50:09 -27.694220 2.7605 BFGS: 29 15:50:09 -27.698808 2.6462 BFGS: 30 15:50:09 -27.702941 2.4840 BFGS: 31 15:50:09 -27.706510 2.2619 BFGS: 32 15:50:09 -27.709179 1.9347 BFGS: 33 15:50:09 -27.710569 1.2278 BFGS: 34 15:50:09 -27.711112 0.8705 BFGS: 35 15:50:09 -27.711533 0.0012 BFGS: 36 15:50:09 -27.711529 0.0003 BFGS: 37 15:50:09 -27.711529 0.0000 BFGS: 38 15:50:09 -27.711529 0.0000 BFGS: 39 15:50:09 -27.711529 0.0000 Minimization converged after 39 steps. Maximum force component: 8.39074232558239e-31 eV/Angstrom Maximum stress component: 5.312022317633775e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.75 ] [0.66666666 0.33333334 0.25 ]] cellpar = Cell([[2.5527670908923823, -1.9462631674987677e-17, 2.1756591340266616e-30], [-1.2763835454461911, 2.2107611506577025, 4.351363383533063e-30], [5.4462464274035025e-30, 1.572202452816792e-29, 5.865734270360676]]) forces = [[ 8.39074233e-31 -5.81327681e-31 -7.15133711e-61] [-8.39074233e-31 5.81327681e-31 7.15133711e-61] [ 2.51722270e-31 -1.45331920e-31 1.20501262e-32] [-2.51722270e-31 1.45331920e-31 -1.20501262e-32]] stress = [ 5.31202232e-11 5.31202232e-11 4.96076544e-13 -3.16836348e-32 -2.19510666e-33 2.60540345e-26] energy per atom = -6.872202699130979 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0