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 11:04:31 -5.056440 52.101946 BFGS: 1 11:04:31 -17.197906 12.351921 BFGS: 2 11:04:31 -21.174709 24.883394 BFGS: 3 11:04:31 -27.543600 36.068060 BFGS: 4 11:04:31 -37.024921 36.505461 BFGS: 5 11:04:32 -43.204604 22.606039 BFGS: 6 11:04:32 -46.704302 19.200514 BFGS: 7 11:04:32 -48.114642 13.384860 BFGS: 8 11:04:32 -49.164576 12.656329 BFGS: 9 11:04:32 -49.928890 10.868582 BFGS: 10 11:04:32 -50.555734 10.299176 BFGS: 11 11:04:32 -51.096828 9.373722 BFGS: 12 11:04:32 -51.575969 8.595315 BFGS: 13 11:04:32 -52.010322 7.743313 BFGS: 14 11:04:32 -52.406021 6.914471 BFGS: 15 11:04:32 -52.769340 6.071045 BFGS: 16 11:04:32 -53.101773 5.250204 BFGS: 17 11:04:32 -53.405178 4.448377 BFGS: 18 11:04:32 -53.680588 3.686429 BFGS: 19 11:04:32 -53.928092 2.977526 BFGS: 20 11:04:32 -54.147735 2.836706 BFGS: 21 11:04:32 -54.339450 2.674031 BFGS: 22 11:04:32 -54.503723 2.420188 BFGS: 23 11:04:32 -54.641385 2.121810 BFGS: 24 11:04:32 -54.754622 1.706278 BFGS: 25 11:04:33 -54.843780 1.416640 BFGS: 26 11:04:33 -54.917003 0.998756 BFGS: 27 11:04:33 -54.976808 1.370680 BFGS: 28 11:04:33 -55.030940 1.439889 BFGS: 29 11:04:33 -55.074673 1.166761 BFGS: 30 11:04:33 -55.116845 1.274976 BFGS: 31 11:04:33 -55.159783 1.386549 BFGS: 32 11:04:33 -55.204019 1.279152 BFGS: 33 11:04:33 -55.247620 0.643773 BFGS: 34 11:04:33 -55.268340 0.529686 BFGS: 35 11:04:33 -55.284092 0.623278 BFGS: 36 11:04:33 -55.308801 0.905783 BFGS: 37 11:04:33 -55.310191 1.532640 BFGS: 38 11:04:33 -55.313544 0.319653 BFGS: 39 11:04:33 -55.315161 0.418601 BFGS: 40 11:04:33 -55.319008 0.751782 BFGS: 41 11:04:33 -55.322112 0.561220 BFGS: 42 11:04:33 -55.325848 0.299176 BFGS: 43 11:04:33 -55.329600 0.385257 BFGS: 44 11:04:33 -55.332793 0.580171 BFGS: 45 11:04:33 -55.331608 1.040320 BFGS: 46 11:04:33 -55.333419 0.215225 BFGS: 47 11:04:33 -55.333504 0.149179 BFGS: 48 11:04:33 -55.333630 0.072189 BFGS: 49 11:04:33 -55.333796 0.055895 BFGS: 50 11:04:33 -55.334445 0.192755 BFGS: 51 11:04:34 -55.335653 0.448514 BFGS: 52 11:04:34 -55.337862 0.821293 BFGS: 53 11:04:34 -55.343263 0.689156 BFGS: 54 11:04:34 -55.348774 0.421099 BFGS: 55 11:04:34 -55.353373 1.212427 BFGS: 56 11:04:34 -55.364732 0.414396 BFGS: 57 11:04:34 -55.374288 0.673406 BFGS: 58 11:04:34 -55.380864 1.180219 BFGS: 59 11:04:34 -55.384271 1.324924 BFGS: 60 11:04:34 -55.387621 1.028023 BFGS: 61 11:04:34 -55.391019 0.802852 BFGS: 62 11:04:34 -55.394446 0.362903 BFGS: 63 11:04:34 -55.396568 0.193286 BFGS: 64 11:04:34 -55.397355 0.268438 BFGS: 65 11:04:34 -55.397532 0.225191 BFGS: 66 11:04:34 -55.397607 0.132107 BFGS: 67 11:04:34 -55.397691 0.085165 BFGS: 68 11:04:34 -55.397909 0.099927 BFGS: 69 11:04:34 -55.398393 0.152339 BFGS: 70 11:04:34 -55.399354 0.226662 BFGS: 71 11:04:34 -55.400539 0.306265 BFGS: 72 11:04:34 -55.401445 0.199900 BFGS: 73 11:04:34 -55.401629 0.105066 BFGS: 74 11:04:34 -55.401653 0.109646 BFGS: 75 11:04:34 -55.401662 0.109654 BFGS: 76 11:04:34 -55.401773 0.138259 BFGS: 77 11:04:34 -55.401873 0.149479 BFGS: 78 11:04:35 -55.402432 0.114796 BFGS: 79 11:04:35 -55.402474 0.104655 BFGS: 80 11:04:35 -55.402496 0.125712 BFGS: 81 11:04:35 -55.402509 0.149309 BFGS: 82 11:04:35 -55.402537 0.177847 BFGS: 83 11:04:35 -55.402603 0.218494 BFGS: 84 11:04:35 -55.402774 0.273621 BFGS: 85 11:04:35 -55.403201 0.313476 BFGS: 86 11:04:35 -55.404252 0.298509 BFGS: 87 11:04:35 -55.406883 0.264150 BFGS: 88 11:04:35 -55.409124 0.738898 BFGS: 89 11:04:35 -55.410810 0.115352 BFGS: 90 11:04:35 -55.413672 0.097222 BFGS: 91 11:04:35 -55.416393 0.608033 BFGS: 92 11:04:35 -55.418077 0.501738 BFGS: 93 11:04:35 -55.419857 0.766158 BFGS: 94 11:04:35 -55.421346 0.834764 BFGS: 95 11:04:35 -55.422907 1.062608 BFGS: 96 11:04:35 -55.424447 1.131343 BFGS: 97 11:04:35 -55.426332 1.352272 BFGS: 98 11:04:35 -55.428816 1.395264 BFGS: 99 11:04:35 -55.432042 1.491983 BFGS: 100 11:04:35 -55.436040 1.439243 BFGS: 101 11:04:36 -55.440523 1.176771 BFGS: 102 11:04:36 -55.444717 0.610692 BFGS: 103 11:04:36 -55.447275 0.221107 BFGS: 104 11:04:36 -55.448400 0.423743 BFGS: 105 11:04:36 -55.449259 0.344456 BFGS: 106 11:04:36 -55.449564 0.317532 BFGS: 107 11:04:36 -55.449643 0.190588 BFGS: 108 11:04:36 -55.449742 0.132256 BFGS: 109 11:04:36 -55.449849 0.005648 BFGS: 110 11:04:36 -55.449873 0.027883 BFGS: 111 11:04:36 -55.449888 0.017525 BFGS: 112 11:04:36 -55.449885 0.001874 BFGS: 113 11:04:36 -55.449885 0.000066 BFGS: 114 11:04:36 -55.449885 0.000008 BFGS: 115 11:04:36 -55.449885 0.000005 BFGS: 116 11:04:36 -55.449885 0.000000 BFGS: 117 11:04:36 -55.449885 0.000000 BFGS: 118 11:04:36 -55.449885 0.000000 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.