element(s): ['B', 'O'] AFLOW prototype label: A2B3_hP15_144_2a_3a Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4043', '2.0178462', '0.52180519', '0.07382448', '0.0061185509', '0.73470083', '0.85220824', '0.22465747', '0.21392514', '0.08076893', '0.98619766', '0.5150001', '0.84881803', '0.11451784', '0.45672875', '0.19630761', '0.57850847'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'O', 'O', 'O'] representative atom coordinates = [[0.52180519 0.07382448 0.00611855] [0.73470083 0.85220824 0.22465747] [0.21392514 0.08076893 0.98619766] [0.5150001 0.84881803 0.11451784] [0.45672875 0.19630761 0.57850847]] spacegroup = 144 cell = [[4.4043, 0, 0], [-2.20215, 3.8142356858878, 0], [0, 0, 8.8872]] ========================================= Step Time Energy fmax BFGS: 0 13:35:57 -42.045970 25.5432 BFGS: 1 13:35:57 -54.983952 24.5909 BFGS: 2 13:35:58 -66.230893 19.4329 BFGS: 3 13:35:58 -75.113313 21.4557 BFGS: 4 13:35:58 -82.239877 14.0860 BFGS: 5 13:35:58 -89.602564 10.4424 BFGS: 6 13:35:58 -88.802787 25.4750 BFGS: 7 13:35:58 -91.629700 11.5876 BFGS: 8 13:35:58 -93.662180 8.1907 BFGS: 9 13:35:58 -94.891396 5.6891 BFGS: 10 13:35:58 -95.396164 3.3412 BFGS: 11 13:35:58 -95.684729 2.2053 BFGS: 12 13:35:58 -95.887995 2.3748 BFGS: 13 13:35:58 -96.068128 2.4988 BFGS: 14 13:35:58 -96.234937 2.6271 BFGS: 15 13:35:58 -96.394675 2.7227 BFGS: 16 13:35:58 -96.548545 2.8208 BFGS: 17 13:35:58 -96.702055 2.8387 BFGS: 18 13:35:58 -96.849451 2.7904 BFGS: 19 13:35:58 -96.990827 2.6224 BFGS: 20 13:35:58 -97.130966 2.3431 BFGS: 21 13:35:58 -97.270439 2.1403 BFGS: 22 13:35:58 -97.401567 1.9311 BFGS: 23 13:35:58 -97.527436 1.9479 BFGS: 24 13:35:58 -97.647679 1.8925 BFGS: 25 13:35:58 -97.759843 1.7773 BFGS: 26 13:35:58 -97.832322 1.5544 BFGS: 27 13:35:59 -97.900688 0.9456 BFGS: 28 13:35:59 -97.929429 1.0743 BFGS: 29 13:35:59 -97.951250 0.9287 BFGS: 30 13:35:59 -98.006217 0.7097 BFGS: 31 13:35:59 -98.019711 0.5836 BFGS: 32 13:35:59 -98.058330 0.5505 BFGS: 33 13:35:59 -98.087414 0.6823 BFGS: 34 13:35:59 -98.109421 0.7934 BFGS: 35 13:35:59 -98.129093 0.9684 BFGS: 36 13:35:59 -98.150702 1.0237 BFGS: 37 13:35:59 -98.180141 0.8912 BFGS: 38 13:35:59 -98.219236 0.6347 BFGS: 39 13:35:59 -98.242204 1.1131 BFGS: 40 13:35:59 -98.270454 0.3424 BFGS: 41 13:35:59 -98.288623 0.3896 BFGS: 42 13:35:59 -98.298766 0.4764 BFGS: 43 13:35:59 -98.301150 0.4023 BFGS: 44 13:35:59 -98.305819 0.2268 BFGS: 45 13:35:59 -98.306801 0.1875 BFGS: 46 13:35:59 -98.307498 0.1146 BFGS: 47 13:35:59 -98.307795 0.0939 BFGS: 48 13:35:59 -98.308109 0.0859 BFGS: 49 13:35:59 -98.308343 0.0901 BFGS: 50 13:35:59 -98.308607 0.0753 BFGS: 51 13:35:59 -98.308859 0.1116 BFGS: 52 13:35:59 -98.309211 0.1375 BFGS: 53 13:35:59 -98.309744 0.1521 BFGS: 54 13:35:59 -98.310547 0.1603 BFGS: 55 13:36:00 -98.311466 0.1756 BFGS: 56 13:36:00 -98.312278 0.1730 BFGS: 57 13:36:00 -98.312866 0.1593 BFGS: 58 13:36:00 -98.313195 0.1108 BFGS: 59 13:36:00 -98.313343 0.0695 BFGS: 60 13:36:00 -98.313399 0.0223 BFGS: 61 13:36:00 -98.313419 0.0115 BFGS: 62 13:36:00 -98.313428 0.0105 BFGS: 63 13:36:00 -98.313434 0.0099 BFGS: 64 13:36:00 -98.313440 0.0117 BFGS: 65 13:36:00 -98.313448 0.0147 BFGS: 66 13:36:00 -98.313463 0.0182 BFGS: 67 13:36:00 -98.313484 0.0208 BFGS: 68 13:36:00 -98.313510 0.0201 BFGS: 69 13:36:00 -98.313530 0.0204 BFGS: 70 13:36:00 -98.313542 0.0172 BFGS: 71 13:36:00 -98.313550 0.0142 BFGS: 72 13:36:00 -98.313558 0.0135 BFGS: 73 13:36:00 -98.313565 0.0118 BFGS: 74 13:36:00 -98.313571 0.0078 BFGS: 75 13:36:00 -98.313573 0.0033 BFGS: 76 13:36:00 -98.313574 0.0014 BFGS: 77 13:36:00 -98.313574 0.0004 BFGS: 78 13:36:00 -98.313574 0.0002 BFGS: 79 13:36:00 -98.313574 0.0003 BFGS: 80 13:36:01 -98.313574 0.0003 BFGS: 81 13:36:01 -98.313574 0.0003 BFGS: 82 13:36:01 -98.313574 0.0004 BFGS: 83 13:36:01 -98.313574 0.0004 BFGS: 84 13:36:01 -98.313574 0.0004 BFGS: 85 13:36:01 -98.313574 0.0005 BFGS: 86 13:36:01 -98.313574 0.0005 BFGS: 87 13:36:01 -98.313574 0.0006 BFGS: 88 13:36:01 -98.313574 0.0006 BFGS: 89 13:36:01 -98.313574 0.0004 BFGS: 90 13:36:01 -98.313574 0.0002 BFGS: 91 13:36:01 -98.313574 0.0000 BFGS: 92 13:36:01 -98.313574 0.0000 BFGS: 93 13:36:01 -98.313574 0.0000 BFGS: 94 13:36:01 -98.313574 0.0000 BFGS: 95 13:36:01 -98.313574 0.0000 Minimization converged after 95 steps. Maximum force component: 9.860937494011556e-10 eV/Angstrom Maximum stress component: 6.155984471640654e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.52334428 0.07857245 0.99750971] [0.92142755 0.44477183 0.33084305] [0.55522817 0.47665572 0.66417638] [0.74523912 0.85667761 0.23315695] [0.14332239 0.8885615 0.56649028] [0.1114385 0.25476088 0.89982362] [0.17025362 0.05782341 0.98901616] [0.94217659 0.11243021 0.32234949] [0.88756979 0.82974638 0.65568282] [0.48317292 0.81650625 0.11533333] [0.18349375 0.66666667 0.44866666] [0.33333333 0.51682708 0.782 ] [0.49641304 0.22090312 0.57498384] [0.77909688 0.27550992 0.90831717] [0.72449008 0.50358696 0.24165051]] cellpar = Cell([[4.9182443094738, 2.035289601845244e-12, -4.559560543537715e-37], [-2.459122154738662, 4.259324514021551, 4.46866239955245e-36], [-8.481479051107108e-37, 2.1414892140676563e-36, 8.793434299166904]]) forces = [[ 6.34496081e-11 -3.87127101e-11 2.71763259e-10] [ 1.80138636e-12 7.43053276e-11 2.71763259e-10] [-6.52509945e-11 -3.55926174e-11 2.71763259e-10] [ 7.98164811e-10 2.59323549e-10 9.34435412e-10] [-6.23663187e-10 5.61569228e-10 9.34435412e-10] [-1.74501624e-10 -8.20892777e-10 9.34435412e-10] [-1.32035770e-10 8.87877333e-10 -9.86093749e-10] [-7.02906441e-10 -5.58284997e-10 -9.86093749e-10] [ 8.34942211e-10 -3.29592336e-10 -9.86093749e-10] [-3.18640263e-10 -2.40671734e-10 -6.09301967e-11] [ 3.67747967e-10 -1.55614696e-10 -6.09301967e-11] [-4.91077038e-11 3.96286429e-10 -6.09301967e-11] [-1.51670534e-10 -3.44309353e-10 -1.59174402e-10] [ 3.74015914e-10 4.08041409e-11 -1.59174402e-10] [-2.22345380e-10 3.03505212e-10 -1.59174402e-10]] stress = [ 1.98507472e-12 1.98507472e-12 6.15598447e-12 5.90332188e-47 2.35025038e-47 -2.82493185e-28] energy per atom = -6.493043686186876 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3_hP15_144_2a_3a, while relaxed is A2B3_hP15_152_c_ac. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.