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 14:24:23 650.438484 469.6143 BFGS: 1 14:24:23 484.193768 357.2915 BFGS: 2 14:24:23 404.481349 304.2796 BFGS: 3 14:24:23 356.161174 272.1290 BFGS: 4 14:24:23 319.311384 247.4835 BFGS: 5 14:24:23 288.780489 226.9094 BFGS: 6 14:24:23 262.413393 208.9820 BFGS: 7 14:24:23 239.094230 192.9707 BFGS: 8 14:24:23 218.165606 178.4510 BFGS: 9 14:24:23 199.203879 165.1534 BFGS: 10 14:24:23 181.916675 152.8955 BFGS: 11 14:24:23 166.090637 141.5467 BFGS: 12 14:24:23 151.562641 131.0091 BFGS: 13 14:24:23 138.202965 121.2063 BFGS: 14 14:24:23 125.904860 112.0763 BFGS: 15 14:24:23 114.578026 103.5677 BFGS: 16 14:24:23 104.144261 95.6359 BFGS: 17 14:24:23 94.534358 88.2421 BFGS: 18 14:24:23 85.686421 81.3512 BFGS: 19 14:24:23 77.544120 74.9313 BFGS: 20 14:24:23 70.055989 68.9533 BFGS: 21 14:24:23 63.174583 63.3898 BFGS: 22 14:24:24 56.855933 58.2156 BFGS: 23 14:24:24 51.059162 53.4066 BFGS: 24 14:24:24 45.746194 48.9402 BFGS: 25 14:24:24 40.881497 44.7952 BFGS: 26 14:24:24 36.431920 40.9514 BFGS: 27 14:24:24 32.366504 37.3896 BFGS: 28 14:24:24 28.656367 34.0919 BFGS: 29 14:24:24 25.274569 31.0412 BFGS: 30 14:24:24 22.196008 28.2213 BFGS: 31 14:24:24 19.397306 25.6171 BFGS: 32 14:24:24 16.856717 23.2142 BFGS: 33 14:24:24 14.554026 20.9990 BFGS: 34 14:24:24 12.470457 18.9589 BFGS: 35 14:24:24 10.588585 17.0820 BFGS: 36 14:24:24 8.892245 15.3569 BFGS: 37 14:24:24 7.366453 13.7732 BFGS: 38 14:24:24 5.997327 12.3209 BFGS: 39 14:24:24 4.772008 10.9908 BFGS: 40 14:24:24 3.678591 9.7740 BFGS: 41 14:24:24 2.706064 8.6624 BFGS: 42 14:24:24 1.844240 7.6482 BFGS: 43 14:24:24 1.083710 6.7240 BFGS: 44 14:24:24 0.415787 5.8830 BFGS: 45 14:24:24 -0.167532 5.1186 BFGS: 46 14:24:24 -0.673604 4.4245 BFGS: 47 14:24:24 -1.109177 3.7948 BFGS: 48 14:24:24 -1.480412 3.2238 BFGS: 49 14:24:24 -1.792907 2.7061 BFGS: 50 14:24:24 -2.051718 2.2365 BFGS: 51 14:24:24 -2.261373 1.8100 BFGS: 52 14:24:25 -2.425881 1.4219 BFGS: 53 14:24:25 -2.548743 1.0676 BFGS: 54 14:24:25 -2.632940 0.7427 BFGS: 55 14:24:25 -2.680869 0.4423 BFGS: 56 14:24:25 -2.694228 0.2314 BFGS: 57 14:24:25 -2.695733 0.2027 BFGS: 58 14:24:25 -2.702646 0.1619 BFGS: 59 14:24:25 -2.720052 0.2155 BFGS: 60 14:24:25 -2.753869 0.2973 BFGS: 61 14:24:25 -2.789310 0.3804 BFGS: 62 14:24:25 -2.830536 0.4650 BFGS: 63 14:24:25 -2.881120 0.5515 BFGS: 64 14:24:25 -2.943849 0.6405 BFGS: 65 14:24:25 -3.020784 0.7328 BFGS: 66 14:24:25 -3.113480 0.8292 BFGS: 67 14:24:25 -3.223199 0.9303 BFGS: 68 14:24:25 -3.351052 1.0367 BFGS: 69 14:24:25 -3.498076 1.1488 BFGS: 70 14:24:25 -3.665282 1.2669 BFGS: 71 14:24:25 -3.853665 1.3909 BFGS: 72 14:24:25 -4.064204 1.5210 BFGS: 73 14:24:25 -4.297849 1.6568 BFGS: 74 14:24:25 -4.555499 1.7981 BFGS: 75 14:24:25 -4.837975 1.9444 BFGS: 76 14:24:25 -5.145991 2.0950 BFGS: 77 14:24:25 -5.480123 2.2493 BFGS: 78 14:24:25 -5.840776 2.4062 BFGS: 79 14:24:25 -6.228162 2.5649 BFGS: 80 14:24:25 -6.642272 2.7242 BFGS: 81 14:24:25 -7.082865 2.8830 BFGS: 82 14:24:26 -7.549459 3.0402 BFGS: 83 14:24:26 -8.041330 3.1945 BFGS: 84 14:24:26 -8.557524 3.3448 BFGS: 85 14:24:26 -9.096873 3.4900 BFGS: 86 14:24:26 -9.658016 3.6290 BFGS: 87 14:24:26 -10.239435 3.7610 BFGS: 88 14:24:26 -10.839482 3.8850 BFGS: 89 14:24:26 -11.456412 4.0003 BFGS: 90 14:24:26 -12.088424 4.1064 BFGS: 91 14:24:26 -12.733683 4.2026 BFGS: 92 14:24:26 -13.390352 4.2885 BFGS: 93 14:24:26 -14.056610 4.3637 BFGS: 94 14:24:26 -14.730670 4.4280 BFGS: 95 14:24:26 -15.410782 4.4809 BFGS: 96 14:24:26 -16.095237 4.5221 BFGS: 97 14:24:26 -16.782373 4.5514 BFGS: 98 14:24:26 -17.470523 4.5684 BFGS: 99 14:24:26 -18.158049 4.5726 BFGS: 100 14:24:26 -18.843497 4.5637 BFGS: 101 14:24:26 -19.525212 4.5408 BFGS: 102 14:24:26 -20.201418 4.5032 BFGS: 103 14:24:26 -20.870197 4.4501 BFGS: 104 14:24:26 -21.529471 4.3804 BFGS: 105 14:24:26 -22.176983 4.2931 BFGS: 106 14:24:26 -22.810276 4.1870 BFGS: 107 14:24:26 -23.426679 4.0609 BFGS: 108 14:24:26 -24.023293 3.9134 BFGS: 109 14:24:26 -24.597012 3.7435 BFGS: 110 14:24:26 -25.144424 3.5496 BFGS: 111 14:24:26 -25.661938 3.3303 BFGS: 112 14:24:27 -26.145703 3.0845 BFGS: 113 14:24:27 -26.591634 2.8107 BFGS: 114 14:24:27 -26.995407 2.5076 BFGS: 115 14:24:27 -27.352467 2.1739 BFGS: 116 14:24:27 -27.658020 1.8084 BFGS: 117 14:24:27 -27.907027 1.4097 BFGS: 118 14:24:27 -28.094184 0.9766 BFGS: 119 14:24:27 -28.213873 0.5077 BFGS: 120 14:24:27 -28.260059 0.1485 BFGS: 121 14:24:27 -28.261556 0.1219 BFGS: 122 14:24:27 -28.264285 0.0574 BFGS: 123 14:24:27 -28.265099 0.0288 BFGS: 124 14:24:27 -28.265220 0.0043 BFGS: 125 14:24:27 -28.265224 0.0003 BFGS: 126 14:24:27 -28.265224 0.0000 BFGS: 127 14:24:27 -28.265224 0.0000 BFGS: 128 14:24:27 -28.265224 0.0000 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