element(s): ['C', 'N'] AFLOW prototype label: AB2_tI24_122_d_e Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.479', '0.53031332', '0.94297342', '0.43079052', '0.31107343', '0.28538343'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.94297342 0.25 0.125 ] [0.43079052 0.31107343 0.28538343]] spacegroup = 122 cell = [[6.479, 0, 0], [0, 6.479, 0], [0, 0, 3.4359]] ========================================= Step Time Energy fmax BFGS: 0 13:43:25 -142.093536 1.7645 BFGS: 1 13:43:26 -142.874731 1.4855 BFGS: 2 13:43:26 -143.903146 1.1738 BFGS: 3 13:43:26 -144.368002 1.4346 BFGS: 4 13:43:26 -144.479813 1.4831 BFGS: 5 13:43:26 -144.627877 1.5130 BFGS: 6 13:43:26 -144.764956 1.5272 BFGS: 7 13:43:26 -144.889003 1.5334 BFGS: 8 13:43:26 -144.998144 1.5359 BFGS: 9 13:43:26 -145.092933 1.5368 BFGS: 10 13:43:26 -145.175677 1.5375 BFGS: 11 13:43:26 -145.249297 1.5386 BFGS: 12 13:43:26 -145.316551 1.5403 BFGS: 13 13:43:26 -145.379673 1.5428 BFGS: 14 13:43:26 -145.440318 1.5458 BFGS: 15 13:43:26 -145.499636 1.5494 BFGS: 16 13:43:26 -145.558394 1.5534 BFGS: 17 13:43:26 -145.617089 1.5578 BFGS: 18 13:43:26 -145.676031 1.5624 BFGS: 19 13:43:26 -145.735408 1.5672 BFGS: 20 13:43:26 -145.795329 1.5722 BFGS: 21 13:43:26 -145.855849 1.5772 BFGS: 22 13:43:26 -145.916989 1.5823 BFGS: 23 13:43:26 -145.978750 1.5873 BFGS: 24 13:43:26 -146.041119 1.5924 BFGS: 25 13:43:26 -146.104075 1.5973 BFGS: 26 13:43:26 -146.167591 1.6022 BFGS: 27 13:43:26 -146.231638 1.6070 BFGS: 28 13:43:26 -146.296187 1.6117 BFGS: 29 13:43:26 -146.361208 1.6163 BFGS: 30 13:43:26 -146.426671 1.6207 BFGS: 31 13:43:26 -146.492548 1.6249 BFGS: 32 13:43:26 -146.558813 1.6289 BFGS: 33 13:43:26 -146.625439 1.6328 BFGS: 34 13:43:26 -146.692404 1.6364 BFGS: 35 13:43:26 -146.759685 1.6399 BFGS: 36 13:43:26 -146.827261 1.6430 BFGS: 37 13:43:26 -146.895113 1.6460 BFGS: 38 13:43:26 -146.963222 1.6487 BFGS: 39 13:43:26 -147.031571 1.6511 BFGS: 40 13:43:26 -147.100144 1.6532 BFGS: 41 13:43:26 -147.168924 1.6551 BFGS: 42 13:43:26 -147.237896 1.6566 BFGS: 43 13:43:26 -147.307045 1.6579 BFGS: 44 13:43:26 -147.376358 1.6588 BFGS: 45 13:43:26 -147.445819 1.6594 BFGS: 46 13:43:26 -147.513679 1.6249 BFGS: 47 13:43:26 -147.585184 1.5815 BFGS: 48 13:43:26 -147.657295 1.5381 BFGS: 49 13:43:26 -147.728027 1.4945 BFGS: 50 13:43:26 -147.797097 1.4504 BFGS: 51 13:43:26 -147.864510 1.4059 BFGS: 52 13:43:26 -147.930331 1.3610 BFGS: 53 13:43:26 -147.994641 1.3158 BFGS: 54 13:43:26 -148.057522 1.2703 BFGS: 55 13:43:26 -148.119058 1.2247 BFGS: 56 13:43:26 -148.179331 1.1788 BFGS: 57 13:43:26 -148.238424 1.1329 BFGS: 58 13:43:26 -148.296419 1.0870 BFGS: 59 13:43:26 -148.353397 1.0410 BFGS: 60 13:43:26 -148.409440 0.9951 BFGS: 61 13:43:26 -148.464628 0.9493 BFGS: 62 13:43:26 -148.519041 0.9036 BFGS: 63 13:43:26 -148.572756 0.8617 BFGS: 64 13:43:26 -148.625852 0.8685 BFGS: 65 13:43:26 -148.678403 0.8744 BFGS: 66 13:43:26 -148.730483 0.8796 BFGS: 67 13:43:26 -148.782162 0.8838 BFGS: 68 13:43:26 -148.833509 0.8873 BFGS: 69 13:43:26 -148.884588 0.8898 BFGS: 70 13:43:26 -148.935461 0.8914 BFGS: 71 13:43:26 -148.986186 0.8921 BFGS: 72 13:43:26 -149.036816 0.8918 BFGS: 73 13:43:26 -149.087400 0.8905 BFGS: 74 13:43:26 -149.137983 0.8882 BFGS: 75 13:43:26 -149.188534 0.8902 BFGS: 76 13:43:26 -149.235264 0.9292 BFGS: 77 13:43:26 -149.287222 0.9295 BFGS: 78 13:43:26 -149.343236 0.9192 BFGS: 79 13:43:26 -149.402720 0.8992 BFGS: 80 13:43:26 -149.465600 0.8711 BFGS: 81 13:43:26 -149.531876 0.8354 BFGS: 82 13:43:26 -149.601567 0.7923 BFGS: 83 13:43:26 -149.674692 0.7413 BFGS: 84 13:43:26 -149.751248 0.6817 BFGS: 85 13:43:26 -149.831207 0.6155 BFGS: 86 13:43:26 -149.914500 0.6534 BFGS: 87 13:43:26 -150.001011 0.6767 BFGS: 88 13:43:26 -150.084633 0.6768 BFGS: 89 13:43:27 -150.151460 0.6460 BFGS: 90 13:43:27 -150.204328 0.5756 BFGS: 91 13:43:27 -150.246465 0.4451 BFGS: 92 13:43:27 -150.274930 0.3020 BFGS: 93 13:43:27 -150.290072 0.2424 BFGS: 94 13:43:27 -150.300434 0.1932 BFGS: 95 13:43:27 -150.305481 0.1516 BFGS: 96 13:43:27 -150.306511 0.1488 BFGS: 97 13:43:27 -150.310207 0.1420 BFGS: 98 13:43:27 -150.315354 0.1285 BFGS: 99 13:43:27 -150.325173 0.0933 BFGS: 100 13:43:27 -150.333075 0.0674 BFGS: 101 13:43:27 -150.339113 0.0498 BFGS: 102 13:43:27 -150.341908 0.0115 BFGS: 103 13:43:27 -150.341987 0.0032 BFGS: 104 13:43:27 -150.341996 0.0003 BFGS: 105 13:43:27 -150.341996 0.0002 BFGS: 106 13:43:27 -150.341996 0.0001 BFGS: 107 13:43:27 -150.341996 0.0000 BFGS: 108 13:43:27 -150.341996 0.0000 BFGS: 109 13:43:27 -150.341996 0.0000 BFGS: 110 13:43:27 -150.341996 0.0000 BFGS: 111 13:43:27 -150.341996 0.0000 BFGS: 112 13:43:27 -150.341996 0.0000 Minimization converged after 112 steps. Maximum force component: 4.524979353021097e-09 eV/Angstrom Maximum stress component: 2.1218283794808173e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.91141842 0.25 0.125 ] [0.08858158 0.75 0.125 ] [0.25 0.08858158 0.875 ] [0.75 0.91141842 0.875 ] [0.58858158 0.25 0.625 ] [0.41141842 0.75 0.625 ] [0.75 0.58858158 0.375 ] [0.25 0.41141842 0.375 ] [0.42822455 0.28483154 0.25415256] [0.57177545 0.71516846 0.25415256] [0.28483154 0.57177545 0.74584744] [0.71516846 0.42822455 0.74584744] [0.07177545 0.28483154 0.49584744] [0.92822455 0.71516846 0.49584744] [0.21516846 0.57177545 0.00415256] [0.78483154 0.42822455 0.00415256] [0.92822455 0.78483154 0.75415256] [0.07177545 0.21516846 0.75415256] [0.78483154 0.07177545 0.24584744] [0.21516846 0.92822455 0.24584744] [0.57177545 0.78483154 0.99584744] [0.42822455 0.21516846 0.99584744] [0.71516846 0.07177545 0.50415256] [0.28483154 0.92822455 0.50415256]] cellpar = Cell([[6.693204455081184, 1.0455706461535375e-36, 4.354134378368983e-38], [-3.2974110530184574e-36, 6.693204455081183, -2.3153284920806973e-18], [-3.3216303395104144e-36, 6.334846515032011e-20, 2.814744821434252]]) forces = [[-4.52497935e-09 -2.64000366e-30 -1.11022107e-30] [ 4.52497935e-09 -5.77500801e-31 2.77555268e-31] [-6.60000916e-31 4.52497935e-09 -1.56529114e-27] [ 2.22923370e-45 -4.52497935e-09 1.56529114e-27] [ 4.52497935e-09 7.06898403e-46 1.52655398e-30] [-4.52497935e-09 -1.98000275e-30 -1.11022107e-30] [ 7.92001099e-30 4.52497935e-09 -1.56473603e-27] [-4.24875589e-30 -4.52497935e-09 1.56785852e-27] [-2.20965000e-09 -1.20943052e-09 -9.60008593e-10] [ 2.20965000e-09 1.20943052e-09 -9.60008593e-10] [-1.20943052e-09 2.20965000e-09 9.60008593e-10] [ 1.20943052e-09 -2.20965000e-09 9.60008593e-10] [ 2.20965000e-09 -1.20943052e-09 9.60008593e-10] [-2.20965000e-09 1.20943052e-09 9.60008593e-10] [ 1.20943052e-09 2.20965000e-09 -9.60008593e-10] [-1.20943052e-09 -2.20965000e-09 -9.60008593e-10] [-2.20965000e-09 -1.20943052e-09 -9.60008593e-10] [ 2.20965000e-09 1.20943052e-09 -9.60008593e-10] [-1.20943052e-09 2.20965000e-09 9.60008593e-10] [ 1.20943052e-09 -2.20965000e-09 9.60008593e-10] [ 2.20965000e-09 -1.20943052e-09 9.60008593e-10] [-2.20965000e-09 1.20943052e-09 9.60008593e-10] [ 1.20943052e-09 2.20965000e-09 -9.60008593e-10] [-1.20943052e-09 -2.20965000e-09 -9.60008593e-10]] stress = [ 2.12182838e-10 2.12182838e-10 -4.23512315e-11 -1.59743140e-26 -1.83191522e-32 2.99853883e-48] energy per atom = -6.264249830391574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0