element(s): ['B', 'N'] AFLOW prototype label: AB_oP8_62_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8893', '0.52995316', '0.87709897', '0.34049326', '0.092227347', '0.67766328', '0.10799456'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.34049326 0.25 0.09222735] [0.67766328 0.25 0.10799456]] spacegroup = 62 cell = [[4.8893, 0, 0], [0, 2.5911, 0], [0, 0, 4.2884]] ========================================= Step Time Energy fmax BFGS: 0 16:27:12 -5.056440 52.1019 BFGS: 1 16:27:12 -17.197906 12.3519 BFGS: 2 16:27:12 -21.174709 24.8834 BFGS: 3 16:27:12 -27.543600 36.0681 BFGS: 4 16:27:12 -37.024921 36.5055 BFGS: 5 16:27:12 -43.204604 22.6060 BFGS: 6 16:27:12 -46.704302 19.2005 BFGS: 7 16:27:12 -48.114642 13.3849 BFGS: 8 16:27:12 -49.164576 12.6563 BFGS: 9 16:27:12 -49.928890 10.8686 BFGS: 10 16:27:12 -50.555734 10.2992 BFGS: 11 16:27:12 -51.096828 9.3737 BFGS: 12 16:27:12 -51.575969 8.5953 BFGS: 13 16:27:12 -52.010322 7.7433 BFGS: 14 16:27:12 -52.406021 6.9145 BFGS: 15 16:27:12 -52.769340 6.0710 BFGS: 16 16:27:13 -53.101773 5.2502 BFGS: 17 16:27:13 -53.405178 4.4484 BFGS: 18 16:27:13 -53.680588 3.6864 BFGS: 19 16:27:13 -53.928092 2.9775 BFGS: 20 16:27:13 -54.147735 2.8367 BFGS: 21 16:27:13 -54.339450 2.6740 BFGS: 22 16:27:13 -54.503723 2.4202 BFGS: 23 16:27:13 -54.641385 2.1218 BFGS: 24 16:27:13 -54.754622 1.7063 BFGS: 25 16:27:13 -54.843780 1.4166 BFGS: 26 16:27:13 -54.917003 0.9988 BFGS: 27 16:27:13 -54.976808 1.3707 BFGS: 28 16:27:13 -55.030940 1.4399 BFGS: 29 16:27:13 -55.074673 1.1668 BFGS: 30 16:27:13 -55.116845 1.2750 BFGS: 31 16:27:13 -55.159783 1.3865 BFGS: 32 16:27:13 -55.204019 1.2792 BFGS: 33 16:27:13 -55.247620 0.6438 BFGS: 34 16:27:13 -55.268340 0.5297 BFGS: 35 16:27:13 -55.284092 0.6233 BFGS: 36 16:27:13 -55.308801 0.9058 BFGS: 37 16:27:13 -55.310191 1.5326 BFGS: 38 16:27:13 -55.313544 0.3197 BFGS: 39 16:27:13 -55.315161 0.4186 BFGS: 40 16:27:13 -55.319008 0.7518 BFGS: 41 16:27:14 -55.322112 0.5612 BFGS: 42 16:27:14 -55.325848 0.2992 BFGS: 43 16:27:14 -55.329600 0.3853 BFGS: 44 16:27:14 -55.332793 0.5802 BFGS: 45 16:27:14 -55.331608 1.0403 BFGS: 46 16:27:14 -55.333419 0.2152 BFGS: 47 16:27:14 -55.333504 0.1492 BFGS: 48 16:27:14 -55.333630 0.0722 BFGS: 49 16:27:14 -55.333796 0.0559 BFGS: 50 16:27:14 -55.334445 0.1928 BFGS: 51 16:27:14 -55.335653 0.4485 BFGS: 52 16:27:14 -55.337862 0.8213 BFGS: 53 16:27:14 -55.343263 0.6892 BFGS: 54 16:27:14 -55.348774 0.4211 BFGS: 55 16:27:14 -55.353373 1.2124 BFGS: 56 16:27:14 -55.364732 0.4144 BFGS: 57 16:27:14 -55.374288 0.6734 BFGS: 58 16:27:14 -55.380864 1.1802 BFGS: 59 16:27:14 -55.384271 1.3249 BFGS: 60 16:27:14 -55.387621 1.0280 BFGS: 61 16:27:14 -55.391019 0.8029 BFGS: 62 16:27:14 -55.394446 0.3629 BFGS: 63 16:27:14 -55.396568 0.1933 BFGS: 64 16:27:14 -55.397355 0.2684 BFGS: 65 16:27:14 -55.397532 0.2252 BFGS: 66 16:27:14 -55.397607 0.1321 BFGS: 67 16:27:14 -55.397691 0.0852 BFGS: 68 16:27:15 -55.397909 0.0999 BFGS: 69 16:27:15 -55.398393 0.1523 BFGS: 70 16:27:15 -55.399354 0.2267 BFGS: 71 16:27:15 -55.400539 0.3063 BFGS: 72 16:27:15 -55.401445 0.1999 BFGS: 73 16:27:15 -55.401629 0.1051 BFGS: 74 16:27:15 -55.401653 0.1096 BFGS: 75 16:27:15 -55.401662 0.1097 BFGS: 76 16:27:15 -55.401773 0.1383 BFGS: 77 16:27:15 -55.401873 0.1495 BFGS: 78 16:27:15 -55.402432 0.1148 BFGS: 79 16:27:15 -55.402474 0.1047 BFGS: 80 16:27:15 -55.402496 0.1257 BFGS: 81 16:27:15 -55.402509 0.1493 BFGS: 82 16:27:15 -55.402537 0.1778 BFGS: 83 16:27:15 -55.402603 0.2185 BFGS: 84 16:27:15 -55.402774 0.2736 BFGS: 85 16:27:15 -55.403201 0.3135 BFGS: 86 16:27:15 -55.404252 0.2985 BFGS: 87 16:27:15 -55.406883 0.2642 BFGS: 88 16:27:15 -55.409124 0.7389 BFGS: 89 16:27:15 -55.410810 0.1154 BFGS: 90 16:27:15 -55.413672 0.0972 BFGS: 91 16:27:15 -55.416393 0.6080 BFGS: 92 16:27:15 -55.418077 0.5017 BFGS: 93 16:27:15 -55.419857 0.7662 BFGS: 94 16:27:15 -55.421346 0.8348 BFGS: 95 16:27:15 -55.422907 1.0626 BFGS: 96 16:27:16 -55.424447 1.1313 BFGS: 97 16:27:16 -55.426332 1.3523 BFGS: 98 16:27:16 -55.428816 1.3953 BFGS: 99 16:27:16 -55.432042 1.4920 BFGS: 100 16:27:16 -55.436040 1.4392 BFGS: 101 16:27:16 -55.440523 1.1768 BFGS: 102 16:27:16 -55.444717 0.6107 BFGS: 103 16:27:16 -55.447275 0.2211 BFGS: 104 16:27:16 -55.448400 0.4237 BFGS: 105 16:27:16 -55.449259 0.3445 BFGS: 106 16:27:16 -55.449564 0.3175 BFGS: 107 16:27:16 -55.449643 0.1906 BFGS: 108 16:27:16 -55.449742 0.1323 BFGS: 109 16:27:16 -55.449849 0.0056 BFGS: 110 16:27:16 -55.449873 0.0279 BFGS: 111 16:27:16 -55.449888 0.0175 BFGS: 112 16:27:16 -55.449885 0.0019 BFGS: 113 16:27:16 -55.449885 0.0001 BFGS: 114 16:27:16 -55.449885 0.0000 BFGS: 115 16:27:16 -55.449885 0.0000 BFGS: 116 16:27:16 -55.449885 0.0000 BFGS: 117 16:27:16 -55.449885 0.0000 BFGS: 118 16:27:16 -55.449885 0.0000 Minimization converged after 118 steps. Maximum force component: 3.5022390054989716e-09 eV/Angstrom Maximum stress component: 2.151042937737416e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] basis = [[0.25000366 0.25 0.08588942] [0.24999634 0.75 0.58588942] [0.74999634 0.75 0.91411058] [0.75000366 0.25 0.41411058] [0.74999611 0.25 0.08964049] [0.75000389 0.75 0.58964049] [0.25000389 0.75 0.91035951] [0.24999611 0.25 0.41035951]] cellpar = Cell([[5.991889318563074, 1.59174926027486e-34, 0.0], [1.0518670232115844e-34, 2.595848919452499, 0.0], [0.0, 0.0, 4.3691635386613035]]) forces = [[ 1.14315398e-11 3.03679592e-46 3.50223901e-09] [-1.14315398e-11 1.02388186e-30 3.50223901e-09] [-1.14315398e-11 1.02388186e-30 -3.50223901e-09] [ 1.14315398e-11 3.03679592e-46 -3.50223901e-09] [-4.64042515e-10 -1.23273193e-44 3.37129754e-09] [ 4.64042515e-10 6.14329119e-30 3.37129754e-09] [ 4.64042515e-10 6.14329119e-30 -3.37129754e-09] [-4.64042515e-10 -3.07164559e-30 -3.37129754e-09]] stress = [-2.39598920e-11 -2.15104294e-10 1.66597070e-10 0.00000000e+00 0.00000000e+00 -6.33967875e-33] energy per atom = -6.875556050107532 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oP8_62_c_c, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.