element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 16:30:24 -248.558433 0.673053 BFGS: 1 16:30:24 -248.654565 0.687875 BFGS: 2 16:30:25 -248.842117 0.728253 BFGS: 3 16:30:25 -248.869489 0.714891 BFGS: 4 16:30:25 -248.948496 0.666584 BFGS: 5 16:30:25 -249.015776 0.616288 BFGS: 6 16:30:26 -249.075552 0.567763 BFGS: 7 16:30:26 -249.131129 0.519360 BFGS: 8 16:30:26 -249.183246 0.468463 BFGS: 9 16:30:26 -249.233304 0.424691 BFGS: 10 16:30:27 -249.281487 0.393790 BFGS: 11 16:30:27 -249.327658 0.355292 BFGS: 12 16:30:27 -249.372445 0.311570 BFGS: 13 16:30:27 -249.415078 0.271106 BFGS: 14 16:30:28 -249.455653 0.258428 BFGS: 15 16:30:28 -249.493946 0.245577 BFGS: 16 16:30:28 -249.529230 0.228976 BFGS: 17 16:30:29 -249.561024 0.208586 BFGS: 18 16:30:29 -249.589175 0.182932 BFGS: 19 16:30:29 -249.613894 0.158349 BFGS: 20 16:30:29 -249.634862 0.139128 BFGS: 21 16:30:29 -249.652372 0.112013 BFGS: 22 16:30:30 -249.666430 0.101944 BFGS: 23 16:30:30 -249.676938 0.108013 BFGS: 24 16:30:30 -249.683654 0.105683 BFGS: 25 16:30:30 -249.694529 0.084715 BFGS: 26 16:30:31 -249.699322 0.052730 BFGS: 27 16:30:31 -249.700851 0.027114 BFGS: 28 16:30:31 -249.701357 0.018718 BFGS: 29 16:30:31 -249.701843 0.015125 BFGS: 30 16:30:32 -249.702063 0.015568 BFGS: 31 16:30:32 -249.702155 0.018211 BFGS: 32 16:30:32 -249.702201 0.018048 BFGS: 33 16:30:33 -249.702235 0.016416 BFGS: 34 16:30:33 -249.702254 0.014793 BFGS: 35 16:30:33 -249.702271 0.013537 BFGS: 36 16:30:34 -249.702304 0.012153 BFGS: 37 16:30:34 -249.702374 0.013161 BFGS: 38 16:30:34 -249.702521 0.014715 BFGS: 39 16:30:35 -249.702783 0.027046 BFGS: 40 16:30:35 -249.703149 0.035536 BFGS: 41 16:30:35 -249.703556 0.032947 BFGS: 42 16:30:35 -249.703986 0.025199 BFGS: 43 16:30:35 -249.704325 0.023898 BFGS: 44 16:30:35 -249.704592 0.017672 BFGS: 45 16:30:35 -249.704748 0.011519 BFGS: 46 16:30:35 -249.704796 0.005640 BFGS: 47 16:30:35 -249.704815 0.003420 BFGS: 48 16:30:36 -249.704828 0.004213 BFGS: 49 16:30:36 -249.704834 0.003344 BFGS: 50 16:30:36 -249.704836 0.001478 BFGS: 51 16:30:36 -249.704836 0.000663 BFGS: 52 16:30:36 -249.704836 0.000440 BFGS: 53 16:30:36 -249.704836 0.000375 BFGS: 54 16:30:36 -249.704836 0.000216 BFGS: 55 16:30:36 -249.704836 0.000080 BFGS: 56 16:30:36 -249.704836 0.000058 BFGS: 57 16:30:36 -249.704836 0.000050 BFGS: 58 16:30:36 -249.704836 0.000031 BFGS: 59 16:30:36 -249.704836 0.000018 BFGS: 60 16:30:36 -249.704836 0.000020 BFGS: 61 16:30:36 -249.704836 0.000016 BFGS: 62 16:30:36 -249.704836 0.000011 BFGS: 63 16:30:36 -249.704836 0.000007 BFGS: 64 16:30:36 -249.704836 0.000005 BFGS: 65 16:30:36 -249.704836 0.000003 BFGS: 66 16:30:36 -249.704836 0.000002 BFGS: 67 16:30:36 -249.704836 0.000001 BFGS: 68 16:30:36 -249.704836 0.000000 BFGS: 69 16:30:37 -249.704836 0.000000 BFGS: 70 16:30:37 -249.704836 0.000000 BFGS: 71 16:30:37 -249.704836 0.000000 BFGS: 72 16:30:37 -249.704836 0.000000 BFGS: 73 16:30:37 -249.704836 0.000000 BFGS: 74 16:30:37 -249.704836 0.000000 Minimization converged after 74 steps. Maximum force component: 7.2920988101129175e-09 eV/Angstrom Maximum stress component: 2.6483074809417538e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 4.26856650e-01] [6.66666663e-01 3.33333337e-01 5.73143350e-01] [3.33333330e-01 6.66666670e-01 5.70671572e-01] [6.66666663e-01 3.33333337e-01 4.29328428e-01] [1.34039971e-01 8.65960029e-01 4.99643595e-01] [1.34039971e-01 2.68079952e-01 4.99643595e-01] [7.31920048e-01 8.65960029e-01 4.99643595e-01] [8.65960023e-01 1.34039977e-01 5.00356405e-01] [2.68079945e-01 1.34039977e-01 5.00356405e-01] [8.65960023e-01 7.31920055e-01 5.00356405e-01] [2.08418022e-01 7.91581978e-01 6.20976050e-01] [2.08418022e-01 4.16836053e-01 6.20976050e-01] [5.83163947e-01 7.91581978e-01 6.20976050e-01] [7.91581972e-01 2.08418028e-01 3.79023950e-01] [4.16836046e-01 2.08418028e-01 3.79023950e-01] [7.91581972e-01 5.83163954e-01 3.79023950e-01] [2.08180088e-01 7.91819912e-01 3.77428774e-01] [2.08180088e-01 4.16360185e-01 3.77428774e-01] [5.83639815e-01 7.91819912e-01 3.77428774e-01] [7.91819906e-01 2.08180094e-01 6.22571226e-01] [4.16360179e-01 2.08180094e-01 6.22571226e-01] [7.91819906e-01 5.83639821e-01 6.22571226e-01] [6.21074615e-01 8.64964719e-04 2.95233771e-01] [9.99135035e-01 6.20209660e-01 2.95233771e-01] [3.79790340e-01 3.78925385e-01 2.95233771e-01] [8.64958052e-04 6.21074621e-01 7.04766229e-01] [6.20209653e-01 9.99135042e-01 7.04766229e-01] [3.78925379e-01 3.79790347e-01 7.04766229e-01] [3.78925379e-01 9.99135042e-01 7.04766229e-01] [8.64958052e-04 3.79790347e-01 7.04766229e-01] [6.20209653e-01 6.21074621e-01 7.04766229e-01] [9.99135035e-01 3.78925385e-01 2.95233771e-01] [3.79790340e-01 8.64964719e-04 2.95233771e-01] [6.21074615e-01 6.20209660e-01 2.95233771e-01] [7.58038275e-01 7.57348176e-01 1.73362285e-01] [2.42651824e-01 6.90109200e-04 1.73362285e-01] [9.99309891e-01 2.41961725e-01 1.73362285e-01] [7.57348169e-01 7.58038281e-01 8.26637715e-01] [6.90102533e-04 2.42651831e-01 8.26637715e-01] [2.41961719e-01 9.99309897e-01 8.26637715e-01] [2.41961719e-01 2.42651831e-01 8.26637715e-01] [7.57348169e-01 9.99309897e-01 8.26637715e-01] [6.90102533e-04 7.58038281e-01 8.26637715e-01] [2.42651824e-01 2.41961725e-01 1.73362285e-01] [9.99309891e-01 7.57348176e-01 1.73362285e-01] [7.58038275e-01 6.90109200e-04 1.73362285e-01] [5.77215677e-01 9.10204132e-01 5.78732078e-02] [8.97958678e-02 6.67011555e-01 5.78732078e-02] [3.32988445e-01 4.22784323e-01 5.78732078e-02] [9.10204126e-01 5.77215683e-01 9.42126792e-01] [6.67011548e-01 8.97958745e-02 9.42126792e-01] [4.22784317e-01 3.32988452e-01 9.42126792e-01] [4.22784317e-01 8.97958745e-02 9.42126792e-01] [9.10204126e-01 3.32988452e-01 9.42126792e-01] [6.67011548e-01 5.77215683e-01 9.42126792e-01] [8.97958678e-02 4.22784323e-01 5.78732078e-02] [3.32988445e-01 9.10204132e-01 5.78732078e-02] [5.77215677e-01 6.67011555e-01 5.78732078e-02]] cellpar = Cell([[9.838365996460022, 1.83249346276222e-17, 1.4199038413106036e-37], [-4.919182998230011, 8.520274884663383, 1.0033635131517015e-37], [-7.192419713572507e-37, -5.409623955946836e-37, 15.890662681999645]]) forces = [[ 9.70137788e-31 -5.60109313e-31 1.13356795e-09] [-1.69521473e-30 9.80191298e-31 -1.13356795e-09] [-9.70137788e-31 5.60109313e-31 -2.68312443e-09] [ 8.08448157e-31 -2.80054657e-31 2.68312443e-09] [-1.63848572e-09 9.45980174e-10 -1.75663117e-09] [-5.27660048e-26 -1.89196035e-09 -1.75663117e-09] [ 1.63848572e-09 9.45980174e-10 -1.75663117e-09] [ 1.63848572e-09 -9.45980174e-10 1.75663117e-09] [-1.63848572e-09 -9.45980174e-10 1.75663117e-09] [ 5.27660048e-26 1.89196035e-09 1.75663117e-09] [ 1.90844543e-09 -1.10184148e-09 -2.86520026e-09] [ 4.36654270e-26 2.20368296e-09 -2.86520026e-09] [-1.90844543e-09 -1.10184148e-09 -2.86520026e-09] [-1.90844543e-09 1.10184148e-09 2.86520026e-09] [ 1.90844543e-09 1.10184148e-09 2.86520026e-09] [-4.36654270e-26 -2.20368296e-09 2.86520026e-09] [-2.01479469e-10 1.16324226e-10 -2.92925356e-09] [-1.07642909e-26 -2.32648452e-10 -2.92925356e-09] [ 2.01479469e-10 1.16324226e-10 -2.92925356e-09] [ 2.01479469e-10 -1.16324226e-10 2.92925356e-09] [-2.01479469e-10 -1.16324226e-10 2.92925356e-09] [ 8.09634243e-28 2.32648452e-10 2.92925356e-09] [ 1.03933874e-09 -7.29209881e-09 -1.04843349e-10] [ 5.79547345e-09 4.54614316e-09 -1.04843349e-10] [-6.83481219e-09 2.74595565e-09 -1.04843349e-10] [-6.83481219e-09 -2.74595565e-09 1.04843349e-10] [ 1.03933874e-09 7.29209881e-09 1.04843349e-10] [ 5.79547345e-09 -4.54614316e-09 1.04843349e-10] [-1.03933874e-09 7.29209881e-09 1.04843349e-10] [-5.79547345e-09 -4.54614316e-09 1.04843349e-10] [ 6.83481219e-09 -2.74595565e-09 1.04843349e-10] [ 6.83481219e-09 2.74595565e-09 -1.04843349e-10] [-1.03933874e-09 -7.29209881e-09 -1.04843349e-10] [-5.79547345e-09 4.54614316e-09 -1.04843349e-10] [ 1.37987162e-09 -1.80469948e-10 -1.10566447e-09] [-5.33644251e-10 1.28523885e-09 -1.10566447e-09] [-8.46227370e-10 -1.10476890e-09 -1.10566447e-09] [-8.46227370e-10 1.10476890e-09 1.10566447e-09] [ 1.37987162e-09 1.80469948e-10 1.10566447e-09] [-5.33644251e-10 -1.28523885e-09 1.10566447e-09] [-1.37987162e-09 1.80469948e-10 1.10566447e-09] [ 5.33644251e-10 -1.28523885e-09 1.10566447e-09] [ 8.46227370e-10 1.10476890e-09 1.10566447e-09] [ 8.46227370e-10 -1.10476890e-09 -1.10566447e-09] [-1.37987162e-09 -1.80469948e-10 -1.10566447e-09] [ 5.33644251e-10 1.28523885e-09 -1.10566447e-09] [ 2.10579216e-09 2.25978825e-09 -1.22759907e-09] [-3.00993012e-09 6.93775381e-10 -1.22759907e-09] [ 9.04137953e-10 -2.95356364e-09 -1.22759907e-09] [ 9.04137953e-10 2.95356364e-09 1.22759907e-09] [ 2.10579216e-09 -2.25978825e-09 1.22759907e-09] [-3.00993012e-09 -6.93775381e-10 1.22759907e-09] [-2.10579216e-09 -2.25978825e-09 1.22759907e-09] [ 3.00993012e-09 -6.93775381e-10 1.22759907e-09] [-9.04137953e-10 2.95356364e-09 1.22759907e-09] [-9.04137953e-10 -2.95356364e-09 -1.22759907e-09] [-2.10579216e-09 2.25978825e-09 -1.22759907e-09] [ 3.00993012e-09 6.93775381e-10 -1.22759907e-09]] stress = [-6.93803310e-14 -6.93803310e-14 2.64830748e-11 1.65392294e-47 5.52930020e-48 -2.73880892e-29] energy per atom = -4.305255800848781 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0