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 14:47:45 -5.056440 52.101946 BFGS: 1 14:47:45 -17.197906 12.351921 BFGS: 2 14:47:45 -21.174709 24.883394 BFGS: 3 14:47:45 -27.543600 36.068060 BFGS: 4 14:47:45 -37.024921 36.505461 BFGS: 5 14:47:46 -43.204604 22.606039 BFGS: 6 14:47:46 -46.704302 19.200514 BFGS: 7 14:47:46 -48.114642 13.384860 BFGS: 8 14:47:46 -49.164576 12.656329 BFGS: 9 14:47:46 -49.928890 10.868582 BFGS: 10 14:47:46 -50.555734 10.299176 BFGS: 11 14:47:46 -51.096828 9.373722 BFGS: 12 14:47:46 -51.575969 8.595315 BFGS: 13 14:47:46 -52.010322 7.743313 BFGS: 14 14:47:46 -52.406021 6.914471 BFGS: 15 14:47:46 -52.769340 6.071045 BFGS: 16 14:47:46 -53.101773 5.250204 BFGS: 17 14:47:46 -53.405178 4.448377 BFGS: 18 14:47:46 -53.680588 3.686429 BFGS: 19 14:47:46 -53.928092 2.977526 BFGS: 20 14:47:46 -54.147735 2.836706 BFGS: 21 14:47:46 -54.339450 2.674031 BFGS: 22 14:47:46 -54.503723 2.420188 BFGS: 23 14:47:46 -54.641385 2.121810 BFGS: 24 14:47:46 -54.754622 1.706278 BFGS: 25 14:47:46 -54.843780 1.416640 BFGS: 26 14:47:46 -54.917003 0.998756 BFGS: 27 14:47:46 -54.976808 1.370680 BFGS: 28 14:47:47 -55.030940 1.439889 BFGS: 29 14:47:47 -55.074673 1.166761 BFGS: 30 14:47:47 -55.116845 1.274976 BFGS: 31 14:47:47 -55.159783 1.386549 BFGS: 32 14:47:47 -55.204019 1.279152 BFGS: 33 14:47:47 -55.247620 0.643773 BFGS: 34 14:47:47 -55.268340 0.529686 BFGS: 35 14:47:47 -55.284092 0.623278 BFGS: 36 14:47:47 -55.308801 0.905783 BFGS: 37 14:47:47 -55.310191 1.532640 BFGS: 38 14:47:47 -55.313544 0.319653 BFGS: 39 14:47:47 -55.315161 0.418601 BFGS: 40 14:47:47 -55.319008 0.751782 BFGS: 41 14:47:47 -55.322112 0.561220 BFGS: 42 14:47:47 -55.325848 0.299176 BFGS: 43 14:47:47 -55.329600 0.385257 BFGS: 44 14:47:47 -55.332793 0.580171 BFGS: 45 14:47:47 -55.331608 1.040320 BFGS: 46 14:47:47 -55.333419 0.215225 BFGS: 47 14:47:47 -55.333504 0.149179 BFGS: 48 14:47:47 -55.333630 0.072189 BFGS: 49 14:47:47 -55.333796 0.055895 BFGS: 50 14:47:47 -55.334445 0.192755 BFGS: 51 14:47:47 -55.335653 0.448514 BFGS: 52 14:47:47 -55.337862 0.821293 BFGS: 53 14:47:47 -55.343263 0.689156 BFGS: 54 14:47:47 -55.348774 0.421099 BFGS: 55 14:47:47 -55.353373 1.212427 BFGS: 56 14:47:48 -55.364732 0.414396 BFGS: 57 14:47:48 -55.374288 0.673405 BFGS: 58 14:47:48 -55.380864 1.180218 BFGS: 59 14:47:48 -55.384271 1.324924 BFGS: 60 14:47:48 -55.387621 1.028024 BFGS: 61 14:47:48 -55.391019 0.802853 BFGS: 62 14:47:48 -55.394446 0.362903 BFGS: 63 14:47:48 -55.396568 0.193286 BFGS: 64 14:47:48 -55.397355 0.268438 BFGS: 65 14:47:48 -55.397532 0.225191 BFGS: 66 14:47:48 -55.397607 0.132107 BFGS: 67 14:47:48 -55.397691 0.085165 BFGS: 68 14:47:48 -55.397909 0.099927 BFGS: 69 14:47:48 -55.398393 0.152339 BFGS: 70 14:47:48 -55.399354 0.226663 BFGS: 71 14:47:48 -55.400539 0.306266 BFGS: 72 14:47:48 -55.401445 0.199900 BFGS: 73 14:47:48 -55.401629 0.105066 BFGS: 74 14:47:48 -55.401653 0.109646 BFGS: 75 14:47:48 -55.401662 0.109654 BFGS: 76 14:47:48 -55.401773 0.138260 BFGS: 77 14:47:48 -55.401873 0.149480 BFGS: 78 14:47:48 -55.402432 0.114795 BFGS: 79 14:47:48 -55.402474 0.104654 BFGS: 80 14:47:48 -55.402496 0.125712 BFGS: 81 14:47:48 -55.402509 0.149308 BFGS: 82 14:47:48 -55.402537 0.177846 BFGS: 83 14:47:48 -55.402603 0.218493 BFGS: 84 14:47:49 -55.402774 0.273619 BFGS: 85 14:47:49 -55.403201 0.313475 BFGS: 86 14:47:49 -55.404252 0.298508 BFGS: 87 14:47:49 -55.406883 0.264145 BFGS: 88 14:47:49 -55.409124 0.738885 BFGS: 89 14:47:49 -55.410810 0.115399 BFGS: 90 14:47:49 -55.413672 0.097232 BFGS: 91 14:47:49 -55.416393 0.607998 BFGS: 92 14:47:49 -55.418077 0.501684 BFGS: 93 14:47:49 -55.419857 0.766150 BFGS: 94 14:47:49 -55.421346 0.834742 BFGS: 95 14:47:49 -55.422907 1.062600 BFGS: 96 14:47:49 -55.424447 1.131337 BFGS: 97 14:47:49 -55.426331 1.352265 BFGS: 98 14:47:49 -55.428816 1.395272 BFGS: 99 14:47:49 -55.432042 1.491996 BFGS: 100 14:47:49 -55.436040 1.439269 BFGS: 101 14:47:49 -55.440522 1.176813 BFGS: 102 14:47:49 -55.444717 0.610753 BFGS: 103 14:47:49 -55.447275 0.221039 BFGS: 104 14:47:49 -55.448400 0.423778 BFGS: 105 14:47:49 -55.449259 0.344457 BFGS: 106 14:47:49 -55.449564 0.317567 BFGS: 107 14:47:49 -55.449643 0.190578 BFGS: 108 14:47:49 -55.449742 0.132258 BFGS: 109 14:47:49 -55.449849 0.005648 BFGS: 110 14:47:49 -55.449873 0.027865 BFGS: 111 14:47:49 -55.449888 0.017508 BFGS: 112 14:47:50 -55.449885 0.001873 BFGS: 113 14:47:50 -55.449885 0.000066 BFGS: 114 14:47:50 -55.449885 0.000008 BFGS: 115 14:47:50 -55.449885 0.000005 BFGS: 116 14:47:50 -55.449885 0.000000 BFGS: 117 14:47:50 -55.449885 0.000000 BFGS: 118 14:47:50 -55.449885 0.000000 Minimization converged after 118 steps. Maximum force component: 3.504973622993263e-09 eV/Angstrom Maximum stress component: 2.1470137276957905e-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([[5.991889318562021, -6.745281080598151e-35, 0.0], [-2.0341423374545184e-35, 2.595848919452431, 0.0], [0.0, 0.0, 4.369163538661372]]) forces = [[ 1.13427433e-11 3.07164559e-30 3.50497362e-09] [-1.13427433e-11 5.11940932e-30 3.50497362e-09] [-1.13427433e-11 3.07164559e-30 -3.50497362e-09] [ 1.13427433e-11 -2.04776373e-30 -3.50497362e-09] [-4.66471506e-10 -1.02388186e-30 3.37393391e-09] [ 4.66471506e-10 -5.25123422e-45 3.37393391e-09] [ 4.66471506e-10 1.02388186e-30 -3.37393391e-09] [-4.66471506e-10 1.02388186e-30 -3.37393391e-09]] stress = [-2.39884906e-11 -2.14701373e-10 1.67311471e-10 0.00000000e+00 0.00000000e+00 -2.53587150e-32] energy per atom = -6.87555605010761 =============================================== 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.