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 15:41:04 -142.093536 1.764507 BFGS: 1 15:41:04 -142.874731 1.485479 BFGS: 2 15:41:04 -143.903146 1.173843 BFGS: 3 15:41:04 -144.368002 1.434594 BFGS: 4 15:41:04 -144.479813 1.483092 BFGS: 5 15:41:04 -144.627877 1.513041 BFGS: 6 15:41:04 -144.764956 1.527167 BFGS: 7 15:41:04 -144.889003 1.533434 BFGS: 8 15:41:04 -144.998144 1.535874 BFGS: 9 15:41:04 -145.092933 1.536801 BFGS: 10 15:41:04 -145.175677 1.537494 BFGS: 11 15:41:04 -145.249297 1.538586 BFGS: 12 15:41:04 -145.316551 1.540327 BFGS: 13 15:41:04 -145.379673 1.542758 BFGS: 14 15:41:04 -145.440318 1.545820 BFGS: 15 15:41:04 -145.499636 1.549416 BFGS: 16 15:41:04 -145.558394 1.553445 BFGS: 17 15:41:04 -145.617089 1.557811 BFGS: 18 15:41:04 -145.676031 1.562434 BFGS: 19 15:41:04 -145.735408 1.567244 BFGS: 20 15:41:04 -145.795329 1.572183 BFGS: 21 15:41:04 -145.855849 1.577202 BFGS: 22 15:41:04 -145.916989 1.582259 BFGS: 23 15:41:04 -145.978750 1.587321 BFGS: 24 15:41:04 -146.041119 1.592355 BFGS: 25 15:41:04 -146.104075 1.597336 BFGS: 26 15:41:04 -146.167591 1.602239 BFGS: 27 15:41:04 -146.231638 1.607042 BFGS: 28 15:41:04 -146.296187 1.611728 BFGS: 29 15:41:04 -146.361208 1.616276 BFGS: 30 15:41:04 -146.426671 1.620672 BFGS: 31 15:41:04 -146.492548 1.624900 BFGS: 32 15:41:05 -146.558813 1.628945 BFGS: 33 15:41:05 -146.625439 1.632794 BFGS: 34 15:41:05 -146.692404 1.636435 BFGS: 35 15:41:05 -146.759685 1.639853 BFGS: 36 15:41:05 -146.827261 1.643039 BFGS: 37 15:41:05 -146.895113 1.645980 BFGS: 38 15:41:05 -146.963222 1.648664 BFGS: 39 15:41:05 -147.031571 1.651082 BFGS: 40 15:41:05 -147.100144 1.653223 BFGS: 41 15:41:05 -147.168924 1.655076 BFGS: 42 15:41:05 -147.237896 1.656631 BFGS: 43 15:41:05 -147.307045 1.657878 BFGS: 44 15:41:05 -147.376358 1.658808 BFGS: 45 15:41:05 -147.445819 1.659412 BFGS: 46 15:41:05 -147.513679 1.624941 BFGS: 47 15:41:05 -147.585184 1.581520 BFGS: 48 15:41:05 -147.657295 1.538126 BFGS: 49 15:41:05 -147.728027 1.494498 BFGS: 50 15:41:05 -147.797097 1.450432 BFGS: 51 15:41:06 -147.864510 1.405922 BFGS: 52 15:41:06 -147.930331 1.361023 BFGS: 53 15:41:06 -147.994641 1.315803 BFGS: 54 15:41:06 -148.057522 1.270327 BFGS: 55 15:41:06 -148.119058 1.224655 BFGS: 56 15:41:06 -148.179331 1.178842 BFGS: 57 15:41:06 -148.238424 1.132937 BFGS: 58 15:41:06 -148.296419 1.086988 BFGS: 59 15:41:06 -148.353397 1.041039 BFGS: 60 15:41:06 -148.409440 0.995133 BFGS: 61 15:41:06 -148.464628 0.949310 BFGS: 62 15:41:06 -148.519041 0.903610 BFGS: 63 15:41:06 -148.572756 0.861729 BFGS: 64 15:41:06 -148.625852 0.868478 BFGS: 65 15:41:06 -148.678403 0.874428 BFGS: 66 15:41:06 -148.730483 0.879557 BFGS: 67 15:41:06 -148.782162 0.883844 BFGS: 68 15:41:06 -148.833509 0.887264 BFGS: 69 15:41:06 -148.884588 0.889795 BFGS: 70 15:41:06 -148.935461 0.891412 BFGS: 71 15:41:06 -148.986186 0.892089 BFGS: 72 15:41:06 -149.036816 0.891801 BFGS: 73 15:41:06 -149.087400 0.890520 BFGS: 74 15:41:06 -149.137983 0.888217 BFGS: 75 15:41:06 -149.188534 0.890235 BFGS: 76 15:41:06 -149.235264 0.929233 BFGS: 77 15:41:06 -149.287222 0.929529 BFGS: 78 15:41:06 -149.343236 0.919174 BFGS: 79 15:41:07 -149.402720 0.899230 BFGS: 80 15:41:07 -149.465600 0.871108 BFGS: 81 15:41:07 -149.531876 0.835412 BFGS: 82 15:41:07 -149.601567 0.792253 BFGS: 83 15:41:07 -149.674692 0.741289 BFGS: 84 15:41:07 -149.751248 0.681725 BFGS: 85 15:41:07 -149.831207 0.615509 BFGS: 86 15:41:07 -149.914500 0.653426 BFGS: 87 15:41:07 -150.001011 0.676672 BFGS: 88 15:41:07 -150.084633 0.676837 BFGS: 89 15:41:07 -150.151460 0.646010 BFGS: 90 15:41:07 -150.204328 0.575600 BFGS: 91 15:41:07 -150.246465 0.445081 BFGS: 92 15:41:07 -150.274930 0.301955 BFGS: 93 15:41:07 -150.290072 0.242404 BFGS: 94 15:41:07 -150.300434 0.193174 BFGS: 95 15:41:07 -150.305481 0.151637 BFGS: 96 15:41:07 -150.306511 0.148769 BFGS: 97 15:41:07 -150.310207 0.141978 BFGS: 98 15:41:07 -150.315354 0.128479 BFGS: 99 15:41:07 -150.325173 0.093280 BFGS: 100 15:41:07 -150.333075 0.067357 BFGS: 101 15:41:07 -150.339113 0.049848 BFGS: 102 15:41:07 -150.341908 0.011521 BFGS: 103 15:41:07 -150.341987 0.003196 BFGS: 104 15:41:07 -150.341996 0.000255 BFGS: 105 15:41:07 -150.341996 0.000167 BFGS: 106 15:41:07 -150.341996 0.000065 BFGS: 107 15:41:07 -150.341996 0.000009 BFGS: 108 15:41:07 -150.341996 0.000002 BFGS: 109 15:41:07 -150.341996 0.000000 BFGS: 110 15:41:07 -150.341996 0.000000 BFGS: 111 15:41:07 -150.341996 0.000000 BFGS: 112 15:41:07 -150.341996 0.000000 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