element(s): ['Ga'] AFLOW prototype label: A_hR22_166_ae3h Parameter names: ['a', 'c/a', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.197756', '1.8395528', '0.096066992', '0.61609773', '0.72021329', '0.020479527', '0.32195045', '0.62490148'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.82665642 0.17334358 0.26941057] [0.23324459 0.76675541 0.4869687 ] [0.89901632 0.10098368 0.42293413]] spacegroup = 166 cell = [[9.1978, 0, 0], [-4.5989, 7.9655284589285, 0], [0, 0, 16.9198]] ========================================= Step Time Energy fmax BFGS: 0 16:00:52 -169.313806 0.191294 BFGS: 1 16:00:53 -169.330085 0.170589 BFGS: 2 16:00:53 -169.397936 0.172215 BFGS: 3 16:00:54 -169.407338 0.169441 BFGS: 4 16:00:55 -169.428106 0.156121 BFGS: 5 16:00:56 -169.433551 0.150466 BFGS: 6 16:00:57 -169.438179 0.146469 BFGS: 7 16:00:58 -169.441575 0.145082 BFGS: 8 16:00:58 -169.445274 0.143926 BFGS: 9 16:01:00 -169.449262 0.140760 BFGS: 10 16:01:01 -169.455898 0.130704 BFGS: 11 16:01:01 -169.465506 0.110444 BFGS: 12 16:01:02 -169.475300 0.116639 BFGS: 13 16:01:03 -169.484825 0.105020 BFGS: 14 16:01:04 -169.492837 0.075516 BFGS: 15 16:01:05 -169.497647 0.038431 BFGS: 16 16:01:06 -169.498715 0.037234 BFGS: 17 16:01:06 -169.500190 0.023917 BFGS: 18 16:01:07 -169.500669 0.019533 BFGS: 19 16:01:07 -169.500902 0.008981 BFGS: 20 16:01:08 -169.500950 0.007946 BFGS: 21 16:01:09 -169.500979 0.008761 BFGS: 22 16:01:09 -169.501008 0.009422 BFGS: 23 16:01:10 -169.501029 0.009475 BFGS: 24 16:01:10 -169.501038 0.009042 BFGS: 25 16:01:11 -169.501042 0.008649 BFGS: 26 16:01:12 -169.501049 0.008113 BFGS: 27 16:01:12 -169.501067 0.007180 BFGS: 28 16:01:13 -169.501112 0.007041 BFGS: 29 16:01:13 -169.501212 0.008118 BFGS: 30 16:01:13 -169.501390 0.010202 BFGS: 31 16:01:14 -169.501627 0.009365 BFGS: 32 16:01:14 -169.501783 0.005907 BFGS: 33 16:01:15 -169.501830 0.003622 BFGS: 34 16:01:15 -169.501841 0.002780 BFGS: 35 16:01:16 -169.501846 0.001651 BFGS: 36 16:01:16 -169.501849 0.000485 BFGS: 37 16:01:16 -169.501849 0.000083 BFGS: 38 16:01:17 -169.501849 0.000016 BFGS: 39 16:01:18 -169.501849 0.000001 BFGS: 40 16:01:18 -169.501849 0.000000 BFGS: 41 16:01:18 -169.501849 0.000000 Minimization converged after 41 steps. Maximum force component: 2.8854031728517724e-09 eV/Angstrom Maximum stress component: 7.69170739277228e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.00000000e+00 3.50947234e-33 9.24446373e-33] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 0.00000000e+00 8.55968864e-33] [0.00000000e+00 5.00000000e-01 9.24446373e-33] [5.00000000e-01 5.00000000e-01 9.92923882e-33] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.24514593e-01 1.75485407e-01 2.67989383e-01] [8.24514593e-01 6.49029186e-01 2.67989383e-01] [3.50970814e-01 1.75485407e-01 2.67989383e-01] [1.75485407e-01 8.24514593e-01 7.32010617e-01] [6.49029186e-01 8.24514593e-01 7.32010617e-01] [1.75485407e-01 3.50970814e-01 7.32010617e-01] [4.91181260e-01 5.08818740e-01 6.01322717e-01] [4.91181260e-01 9.82362519e-01 6.01322717e-01] [1.76374806e-02 5.08818740e-01 6.01322717e-01] [8.42152074e-01 1.57847926e-01 6.53439499e-02] [3.15695853e-01 1.57847926e-01 6.53439499e-02] [8.42152074e-01 6.84304147e-01 6.53439499e-02] [1.57847926e-01 8.42152074e-01 9.34656050e-01] [1.57847926e-01 3.15695853e-01 9.34656050e-01] [6.84304147e-01 8.42152074e-01 9.34656050e-01] [5.08818740e-01 4.91181260e-01 3.98677283e-01] [9.82362519e-01 4.91181260e-01 3.98677283e-01] [5.08818740e-01 1.76374806e-02 3.98677283e-01] [2.33235454e-01 7.66764546e-01 4.85101962e-01] [2.33235454e-01 4.66470908e-01 4.85101962e-01] [5.33529092e-01 7.66764546e-01 4.85101962e-01] [7.66764546e-01 2.33235454e-01 5.14898038e-01] [4.66470908e-01 2.33235454e-01 5.14898038e-01] [7.66764546e-01 5.33529092e-01 5.14898038e-01] [8.99902121e-01 1.00097879e-01 8.18435296e-01] [8.99902121e-01 7.99804242e-01 8.18435296e-01] [2.00195758e-01 1.00097879e-01 8.18435296e-01] [4.33431213e-01 5.66568787e-01 8.48231371e-01] [1.33137575e-01 5.66568787e-01 8.48231371e-01] [4.33431213e-01 8.66862425e-01 8.48231371e-01] [5.66568787e-01 4.33431213e-01 1.51768629e-01] [5.66568787e-01 1.33137575e-01 1.51768629e-01] [8.66862425e-01 4.33431213e-01 1.51768629e-01] [1.00097879e-01 8.99902121e-01 1.81564704e-01] [7.99804242e-01 8.99902121e-01 1.81564704e-01] [1.00097879e-01 2.00195758e-01 1.81564704e-01] [8.98289723e-01 1.01710277e-01 4.23030946e-01] [8.98289723e-01 7.96579446e-01 4.23030946e-01] [2.03420554e-01 1.01710277e-01 4.23030946e-01] [1.01710277e-01 8.98289723e-01 5.76969054e-01] [7.96579446e-01 8.98289723e-01 5.76969054e-01] [1.01710277e-01 2.03420554e-01 5.76969054e-01] [5.64956389e-01 4.35043611e-01 7.56364279e-01] [5.64956389e-01 1.29912779e-01 7.56364279e-01] [8.70087221e-01 4.35043611e-01 7.56364279e-01] [7.68376944e-01 2.31623056e-01 9.10302388e-01] [4.63246112e-01 2.31623056e-01 9.10302388e-01] [7.68376944e-01 5.36753888e-01 9.10302388e-01] [2.31623056e-01 7.68376944e-01 8.96976125e-02] [2.31623056e-01 4.63246112e-01 8.96976125e-02] [5.36753888e-01 7.68376944e-01 8.96976125e-02] [4.35043611e-01 5.64956389e-01 2.43635721e-01] [1.29912779e-01 5.64956389e-01 2.43635721e-01] [4.35043611e-01 8.70087221e-01 2.43635721e-01]] cellpar = Cell([[9.25550709422544, -7.158844419831032e-18, 3.6912815689774716e-33], [-4.62775354711272, 8.015504268506323, 5.0699952062790825e-33], [6.811640417688314e-33, 8.051297368911963e-31, 16.995907194730986]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.70240059e-65 4.37620401e-63 9.23795928e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.60552886e-31 1.75642165e-31 -6.98302434e-31] [ 8.11256412e-31 -7.02568661e-31 7.68132678e-31] [ 8.96763683e-48 -1.75642165e-31 -7.44855930e-31] [-5.07035257e-31 1.75642165e-31 -1.48971186e-30] [ 2.53517629e-31 7.02568661e-31 1.48971186e-30] [-9.88718752e-31 1.31731624e-31 1.86213982e-30] [ 7.09849360e-31 1.75642165e-31 -7.44855930e-31] [ 8.11256412e-31 -7.02568661e-31 7.44855930e-31] [-1.01407051e-31 -1.75642165e-31 -7.44855930e-31] [-2.49883245e-09 1.44270159e-09 9.12870800e-10] [ 2.28890630e-25 -2.88540317e-09 9.12870800e-10] [ 2.49883245e-09 1.44270159e-09 9.12870800e-10] [ 2.49883245e-09 -1.44270159e-09 -9.12870800e-10] [-2.49883245e-09 -1.44270159e-09 -9.12870800e-10] [-2.20954769e-26 2.88540317e-09 -9.12870800e-10] [-2.49883245e-09 1.44270159e-09 9.12870800e-10] [ 2.20954769e-26 -2.88540317e-09 9.12870800e-10] [ 2.49883245e-09 1.44270159e-09 9.12870800e-10] [ 2.49883245e-09 -1.44270159e-09 -9.12870800e-10] [-2.49883245e-09 -1.44270159e-09 -9.12870800e-10] [-2.20954769e-26 2.88540317e-09 -9.12870800e-10] [-2.49883245e-09 1.44270159e-09 9.12870800e-10] [ 4.35685783e-25 -2.88540317e-09 9.12870800e-10] [ 2.49883245e-09 1.44270159e-09 9.12870800e-10] [ 2.49883245e-09 -1.44270159e-09 -9.12870800e-10] [-2.49883245e-09 -1.44270159e-09 -9.12870800e-10] [-7.07389132e-25 2.88540317e-09 -9.12870800e-10] [-7.31978623e-10 4.22608055e-10 1.70954387e-09] [ 1.24166334e-25 -8.45216110e-10 1.70954387e-09] [ 7.31978623e-10 4.22608055e-10 1.70954387e-09] [ 7.31978623e-10 -4.22608055e-10 -1.70954387e-09] [-7.31978623e-10 -4.22608055e-10 -1.70954387e-09] [-2.07687573e-26 8.45216110e-10 -1.70954387e-09] [-7.31978623e-10 4.22608055e-10 1.70954387e-09] [ 1.24166334e-25 -8.45216110e-10 1.70954387e-09] [ 7.31978623e-10 4.22608055e-10 1.70954387e-09] [ 7.31978623e-10 -4.22608055e-10 -1.70954387e-09] [-7.31978623e-10 -4.22608055e-10 -1.70954387e-09] [-1.07939285e-25 8.45216110e-10 -1.70954387e-09] [-7.31978623e-10 4.22608055e-10 1.70954387e-09] [ 4.54170846e-27 -8.45216110e-10 1.70954387e-09] [ 7.31978623e-10 4.22608055e-10 1.70954387e-09] [ 7.31978623e-10 -4.22608055e-10 -1.70954387e-09] [-7.31978623e-10 -4.22608055e-10 -1.70954387e-09] [ 9.88558681e-26 8.45216110e-10 -1.70954387e-09] [-6.45744854e-10 3.72820965e-10 6.37946540e-10] [ 1.01440376e-25 -7.45641930e-10 6.37946540e-10] [ 6.45744854e-10 3.72820965e-10 6.37946540e-10] [ 6.45744854e-10 -3.72820965e-10 -6.37946540e-10] [-6.45744854e-10 -3.72820965e-10 -6.37946540e-10] [-1.45025640e-25 7.45641930e-10 -6.37946540e-10] [-6.45744854e-10 3.72820965e-10 6.37946540e-10] [-7.79965617e-26 -7.45641930e-10 6.37946540e-10] [ 6.45744854e-10 3.72820965e-10 6.37946540e-10] [ 6.45744854e-10 -3.72820965e-10 -6.37946540e-10] [-6.45744854e-10 -3.72820965e-10 -6.37946540e-10] [-2.64650266e-25 7.45641930e-10 -6.37946540e-10] [-6.45744854e-10 3.72820965e-10 6.37946540e-10] [ 1.01440376e-25 -7.45641930e-10 6.37946540e-10] [ 6.45744854e-10 3.72820965e-10 6.37946540e-10] [ 6.45744854e-10 -3.72820965e-10 -6.37946540e-10] [-6.45744854e-10 -3.72820965e-10 -6.37946540e-10] [ 1.37808874e-25 7.45641930e-10 -6.37946540e-10]] stress = [-7.69170739e-11 -7.69170739e-11 -6.34078771e-11 -1.22880973e-41 -5.48177717e-42 4.75656860e-26] energy per atom = -2.56820983697986 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0