element(s): ['N'] AFLOW prototype label: A_cP8_205_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8863', '0.054565089'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.05456509 0.05456509 0.05456509]] spacegroup = 205 cell = [[5.8863, 0, 0], [0, 5.8863, 0], [0, 0, 5.8863]] ========================================= Step Time Energy fmax BFGS: 0 15:16:52 650.438484 469.614316 BFGS: 1 15:16:52 484.193768 357.291550 BFGS: 2 15:16:52 404.481349 304.279565 BFGS: 3 15:16:52 356.161174 272.128977 BFGS: 4 15:16:52 319.311384 247.483462 BFGS: 5 15:16:52 288.780489 226.909435 BFGS: 6 15:16:52 262.413393 208.982040 BFGS: 7 15:16:52 239.094230 192.970740 BFGS: 8 15:16:52 218.165606 178.450979 BFGS: 9 15:16:52 199.203879 165.153449 BFGS: 10 15:16:52 181.916675 152.895530 BFGS: 11 15:16:52 166.090637 141.546719 BFGS: 12 15:16:52 151.562641 131.009107 BFGS: 13 15:16:52 138.202965 121.206255 BFGS: 14 15:16:52 125.904860 112.076285 BFGS: 15 15:16:52 114.578026 103.567706 BFGS: 16 15:16:52 104.144261 95.635934 BFGS: 17 15:16:52 94.534358 88.242099 BFGS: 18 15:16:52 85.686421 81.351155 BFGS: 19 15:16:52 77.544120 74.931276 BFGS: 20 15:16:53 70.055989 68.953253 BFGS: 21 15:16:53 63.174583 63.389848 BFGS: 22 15:16:53 56.855933 58.215574 BFGS: 23 15:16:53 51.059162 53.406576 BFGS: 24 15:16:53 45.746194 48.940183 BFGS: 25 15:16:53 40.881497 44.795214 BFGS: 26 15:16:53 36.431920 40.951381 BFGS: 27 15:16:53 32.366504 37.389632 BFGS: 28 15:16:53 28.656367 34.091931 BFGS: 29 15:16:53 25.274569 31.041203 BFGS: 30 15:16:53 22.196008 28.221327 BFGS: 31 15:16:53 19.397306 25.617090 BFGS: 32 15:16:53 16.856717 23.214152 BFGS: 33 15:16:53 14.554026 20.999004 BFGS: 34 15:16:53 12.470457 18.958932 BFGS: 35 15:16:53 10.588585 17.081982 BFGS: 36 15:16:53 8.892245 15.356933 BFGS: 37 15:16:53 7.366453 13.773223 BFGS: 38 15:16:53 5.997327 12.320949 BFGS: 39 15:16:53 4.772008 10.990800 BFGS: 40 15:16:53 3.678591 9.774025 BFGS: 41 15:16:53 2.706064 8.662401 BFGS: 42 15:16:53 1.844240 7.648164 BFGS: 43 15:16:53 1.083710 6.723999 BFGS: 44 15:16:53 0.415787 5.882985 BFGS: 45 15:16:53 -0.167532 5.118557 BFGS: 46 15:16:53 -0.673604 4.424476 BFGS: 47 15:16:53 -1.109177 3.794793 BFGS: 48 15:16:53 -1.480412 3.223825 BFGS: 49 15:16:54 -1.792907 2.706136 BFGS: 50 15:16:54 -2.051718 2.236525 BFGS: 51 15:16:54 -2.261373 1.810023 BFGS: 52 15:16:54 -2.425881 1.421884 BFGS: 53 15:16:54 -2.548743 1.067574 BFGS: 54 15:16:54 -2.632940 0.742654 BFGS: 55 15:16:54 -2.680869 0.442287 BFGS: 56 15:16:54 -2.694228 0.231430 BFGS: 57 15:16:54 -2.695733 0.202700 BFGS: 58 15:16:54 -2.702646 0.161880 BFGS: 59 15:16:54 -2.720052 0.215462 BFGS: 60 15:16:54 -2.753869 0.297317 BFGS: 61 15:16:54 -2.789310 0.380443 BFGS: 62 15:16:54 -2.830536 0.465049 BFGS: 63 15:16:54 -2.881120 0.551520 BFGS: 64 15:16:54 -2.943849 0.640505 BFGS: 65 15:16:54 -3.020784 0.732796 BFGS: 66 15:16:54 -3.113480 0.829174 BFGS: 67 15:16:54 -3.223199 0.930309 BFGS: 68 15:16:54 -3.351052 1.036737 BFGS: 69 15:16:54 -3.498076 1.148846 BFGS: 70 15:16:54 -3.665282 1.266881 BFGS: 71 15:16:54 -3.853665 1.390941 BFGS: 72 15:16:54 -4.064204 1.520984 BFGS: 73 15:16:54 -4.297849 1.656821 BFGS: 74 15:16:54 -4.555499 1.798118 BFGS: 75 15:16:54 -4.837975 1.944395 BFGS: 76 15:16:54 -5.145991 2.095029 BFGS: 77 15:16:54 -5.480123 2.249261 BFGS: 78 15:16:54 -5.840776 2.406207 BFGS: 79 15:16:55 -6.228162 2.564875 BFGS: 80 15:16:55 -6.642272 2.724195 BFGS: 81 15:16:55 -7.082865 2.883016 BFGS: 82 15:16:55 -7.549459 3.040169 BFGS: 83 15:16:55 -8.041330 3.194475 BFGS: 84 15:16:55 -8.557524 3.344775 BFGS: 85 15:16:55 -9.096873 3.489962 BFGS: 86 15:16:55 -9.658016 3.629004 BFGS: 87 15:16:55 -10.239435 3.760956 BFGS: 88 15:16:55 -10.839482 3.884974 BFGS: 89 15:16:55 -11.456412 4.000319 BFGS: 90 15:16:55 -12.088424 4.106359 BFGS: 91 15:16:55 -12.733683 4.202563 BFGS: 92 15:16:55 -13.390352 4.288480 BFGS: 93 15:16:55 -14.056610 4.363726 BFGS: 94 15:16:55 -14.730670 4.427959 BFGS: 95 15:16:55 -15.410782 4.480864 BFGS: 96 15:16:55 -16.095237 4.522124 BFGS: 97 15:16:55 -16.782373 4.551427 BFGS: 98 15:16:55 -17.470523 4.568362 BFGS: 99 15:16:55 -18.158049 4.572647 BFGS: 100 15:16:55 -18.843497 4.563688 BFGS: 101 15:16:55 -19.525212 4.540816 BFGS: 102 15:16:55 -20.201418 4.503248 BFGS: 103 15:16:55 -20.870197 4.450116 BFGS: 104 15:16:55 -21.529471 4.380421 BFGS: 105 15:16:55 -22.176983 4.293094 BFGS: 106 15:16:55 -22.810276 4.186987 BFGS: 107 15:16:55 -23.426679 4.060858 BFGS: 108 15:16:56 -24.023293 3.913444 BFGS: 109 15:16:56 -24.597012 3.743498 BFGS: 110 15:16:56 -25.144424 3.549565 BFGS: 111 15:16:56 -25.661938 3.330350 BFGS: 112 15:16:56 -26.145703 3.084503 BFGS: 113 15:16:56 -26.591634 2.810694 BFGS: 114 15:16:56 -26.995407 2.507606 BFGS: 115 15:16:56 -27.352467 2.173940 BFGS: 116 15:16:56 -27.658020 1.808415 BFGS: 117 15:16:56 -27.907027 1.409746 BFGS: 118 15:16:56 -28.094184 0.976636 BFGS: 119 15:16:56 -28.213873 0.507672 BFGS: 120 15:16:56 -28.260059 0.148528 BFGS: 121 15:16:56 -28.261556 0.121896 BFGS: 122 15:16:56 -28.264285 0.057447 BFGS: 123 15:16:56 -28.265099 0.028807 BFGS: 124 15:16:56 -28.265220 0.004294 BFGS: 125 15:16:56 -28.265224 0.000333 BFGS: 126 15:16:56 -28.265224 0.000014 BFGS: 127 15:16:56 -28.265224 0.000000 BFGS: 128 15:16:56 -28.265224 0.000000 Minimization converged after 128 steps. Maximum force component: 1.09988005210495e-09 eV/Angstrom Maximum stress component: 2.0672582516468321e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.1504529 0.1504529 0.1504529] [0.3495471 0.8495471 0.6504529] [0.8495471 0.6504529 0.3495471] [0.6504529 0.3495471 0.8495471] [0.8495471 0.8495471 0.8495471] [0.6504529 0.1504529 0.3495471] [0.1504529 0.3495471 0.6504529] [0.3495471 0.6504529 0.1504529]] cellpar = Cell([[5.650270239634778, -9.657728721157978e-35, 0.0], [-1.9574059659733573e-34, 5.650270239634778, 0.0], [0.0, 0.0, 5.650270239634778]]) forces = [[-1.09988005e-09 -1.09988005e-09 -1.09988005e-09] [ 1.09988005e-09 1.09988005e-09 -1.09988005e-09] [ 1.09988005e-09 -1.09988005e-09 1.09988005e-09] [-1.09988005e-09 1.09988005e-09 1.09988005e-09] [ 1.09988005e-09 1.09988005e-09 1.09988005e-09] [-1.09988005e-09 -1.09988005e-09 1.09988005e-09] [-1.09988005e-09 1.09988005e-09 -1.09988005e-09] [ 1.09988005e-09 -1.09988005e-09 -1.09988005e-09]] stress = [ 2.06725825e-10 2.06725825e-10 2.06725825e-10 0.00000000e+00 0.00000000e+00 -2.05911569e-33] energy per atom = -3.533152958382338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0