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 14:42:51 -248.558433 0.673053 BFGS: 1 14:42:52 -248.654565 0.687875 BFGS: 2 14:42:52 -248.842117 0.728253 BFGS: 3 14:42:52 -248.869489 0.714891 BFGS: 4 14:42:53 -248.948496 0.666584 BFGS: 5 14:42:53 -249.015776 0.616288 BFGS: 6 14:42:53 -249.075552 0.567763 BFGS: 7 14:42:54 -249.131129 0.519360 BFGS: 8 14:42:54 -249.183246 0.468463 BFGS: 9 14:42:54 -249.233304 0.424691 BFGS: 10 14:42:55 -249.281487 0.393790 BFGS: 11 14:42:55 -249.327658 0.355292 BFGS: 12 14:42:56 -249.372445 0.311570 BFGS: 13 14:42:56 -249.415078 0.271106 BFGS: 14 14:42:57 -249.455653 0.258428 BFGS: 15 14:42:57 -249.493946 0.245577 BFGS: 16 14:42:58 -249.529230 0.228976 BFGS: 17 14:42:58 -249.561024 0.208586 BFGS: 18 14:42:59 -249.589175 0.182932 BFGS: 19 14:42:59 -249.613894 0.158349 BFGS: 20 14:42:59 -249.634862 0.139128 BFGS: 21 14:43:00 -249.652372 0.112013 BFGS: 22 14:43:00 -249.666430 0.101944 BFGS: 23 14:43:00 -249.676938 0.108013 BFGS: 24 14:43:01 -249.683654 0.105683 BFGS: 25 14:43:01 -249.694529 0.084715 BFGS: 26 14:43:02 -249.699322 0.052730 BFGS: 27 14:43:02 -249.700851 0.027114 BFGS: 28 14:43:02 -249.701357 0.018718 BFGS: 29 14:43:03 -249.701843 0.015125 BFGS: 30 14:43:03 -249.702063 0.015568 BFGS: 31 14:43:03 -249.702155 0.018211 BFGS: 32 14:43:04 -249.702201 0.018048 BFGS: 33 14:43:04 -249.702235 0.016416 BFGS: 34 14:43:04 -249.702254 0.014793 BFGS: 35 14:43:05 -249.702271 0.013537 BFGS: 36 14:43:05 -249.702304 0.012153 BFGS: 37 14:43:05 -249.702374 0.013161 BFGS: 38 14:43:05 -249.702521 0.014715 BFGS: 39 14:43:05 -249.702783 0.027046 BFGS: 40 14:43:06 -249.703149 0.035536 BFGS: 41 14:43:06 -249.703556 0.032947 BFGS: 42 14:43:06 -249.703986 0.025199 BFGS: 43 14:43:06 -249.704325 0.023898 BFGS: 44 14:43:06 -249.704592 0.017672 BFGS: 45 14:43:06 -249.704748 0.011519 BFGS: 46 14:43:07 -249.704796 0.005640 BFGS: 47 14:43:07 -249.704815 0.003420 BFGS: 48 14:43:07 -249.704828 0.004213 BFGS: 49 14:43:07 -249.704834 0.003344 BFGS: 50 14:43:07 -249.704836 0.001478 BFGS: 51 14:43:08 -249.704836 0.000663 BFGS: 52 14:43:08 -249.704836 0.000440 BFGS: 53 14:43:08 -249.704836 0.000375 BFGS: 54 14:43:08 -249.704836 0.000216 BFGS: 55 14:43:08 -249.704836 0.000080 BFGS: 56 14:43:08 -249.704836 0.000058 BFGS: 57 14:43:08 -249.704836 0.000050 BFGS: 58 14:43:09 -249.704836 0.000031 BFGS: 59 14:43:09 -249.704836 0.000018 BFGS: 60 14:43:09 -249.704836 0.000020 BFGS: 61 14:43:09 -249.704836 0.000016 BFGS: 62 14:43:09 -249.704836 0.000011 BFGS: 63 14:43:10 -249.704836 0.000007 BFGS: 64 14:43:10 -249.704836 0.000005 BFGS: 65 14:43:10 -249.704836 0.000003 BFGS: 66 14:43:10 -249.704836 0.000002 BFGS: 67 14:43:10 -249.704836 0.000001 BFGS: 68 14:43:10 -249.704836 0.000000 BFGS: 69 14:43:10 -249.704836 0.000000 BFGS: 70 14:43:11 -249.704836 0.000000 BFGS: 71 14:43:11 -249.704836 0.000000 BFGS: 72 14:43:11 -249.704836 0.000000 BFGS: 73 14:43:11 -249.704836 0.000000 BFGS: 74 14:43:11 -249.704836 0.000000 Minimization converged after 74 steps. Maximum force component: 7.292159648418708e-09 eV/Angstrom Maximum stress component: 2.648340061406691e-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([[9.838365996460029, 1.7157377687864505e-17, 2.676969505265533e-37], [-4.919182998230014, 8.520274884663392, -1.2468658174803289e-37], [6.019428330563397e-36, 7.615654232664222e-36, 15.890662681999641]]) forces = [[-6.46758525e-31 5.60109313e-31 1.13356083e-09] [ 1.29351705e-30 -5.60109313e-31 -1.13356083e-09] [ 3.23379263e-31 -5.60109313e-31 -2.68314558e-09] [-6.46758525e-31 1.28477876e-45 2.68314558e-09] [-1.63853149e-09 9.46006597e-10 -1.75663695e-09] [ 3.89001244e-26 -1.89201319e-09 -1.75663695e-09] [ 1.63853149e-09 9.46006597e-10 -1.75663695e-09] [ 1.63853149e-09 -9.46006597e-10 1.75663695e-09] [-1.63853149e-09 -9.46006597e-10 1.75663695e-09] [ 8.82577758e-26 1.89201319e-09 1.75663695e-09] [ 1.90844380e-09 -1.10184054e-09 -2.86521932e-09] [-4.74035589e-25 2.20368108e-09 -2.86521932e-09] [-1.90844380e-09 -1.10184054e-09 -2.86521932e-09] [-1.90844380e-09 1.10184054e-09 2.86521932e-09] [ 1.90844380e-09 1.10184054e-09 2.86521932e-09] [ 2.67240436e-25 -2.20368108e-09 2.86521932e-09] [-2.01486554e-10 1.16328316e-10 -2.92927339e-09] [-5.10927490e-27 -2.32656632e-10 -2.92927339e-09] [ 2.01486554e-10 1.16328316e-10 -2.92927339e-09] [ 2.01486554e-10 -1.16328316e-10 2.92927339e-09] [-2.01486554e-10 -1.16328316e-10 2.92927339e-09] [ 5.10927490e-27 2.32656632e-10 2.92927339e-09] [ 1.03936391e-09 -7.29215965e-09 -1.04854842e-10] [ 5.79551355e-09 4.54619538e-09 -1.04854842e-10] [-6.83487746e-09 2.74596427e-09 -1.04854842e-10] [-6.83487746e-09 -2.74596427e-09 1.04854842e-10] [ 1.03936391e-09 7.29215965e-09 1.04854842e-10] [ 5.79551355e-09 -4.54619538e-09 1.04854842e-10] [-1.03936391e-09 7.29215965e-09 1.04854842e-10] [-5.79551355e-09 -4.54619538e-09 1.04854842e-10] [ 6.83487746e-09 -2.74596427e-09 1.04854842e-10] [ 6.83487746e-09 2.74596427e-09 -1.04854842e-10] [-1.03936391e-09 -7.29215965e-09 -1.04854842e-10] [-5.79551355e-09 4.54619538e-09 -1.04854842e-10] [ 1.37993889e-09 -1.80478397e-10 -1.10567142e-09] [-5.33670568e-10 1.28530133e-09 -1.10567142e-09] [-8.46268320e-10 -1.10482293e-09 -1.10567142e-09] [-8.46268320e-10 1.10482293e-09 1.10567142e-09] [ 1.37993889e-09 1.80478397e-10 1.10567142e-09] [-5.33670568e-10 -1.28530133e-09 1.10567142e-09] [-1.37993889e-09 1.80478397e-10 1.10567142e-09] [ 5.33670568e-10 -1.28530133e-09 1.10567142e-09] [ 8.46268320e-10 1.10482293e-09 1.10567142e-09] [ 8.46268320e-10 -1.10482293e-09 -1.10567142e-09] [-1.37993889e-09 -1.80478397e-10 -1.10567142e-09] [ 5.33670568e-10 1.28530133e-09 -1.10567142e-09] [ 2.10579212e-09 2.25979041e-09 -1.22758939e-09] [-3.00993197e-09 6.93774267e-10 -1.22758939e-09] [ 9.04139844e-10 -2.95356468e-09 -1.22758939e-09] [ 9.04139844e-10 2.95356468e-09 1.22758939e-09] [ 2.10579212e-09 -2.25979041e-09 1.22758939e-09] [-3.00993197e-09 -6.93774267e-10 1.22758939e-09] [-2.10579212e-09 -2.25979041e-09 1.22758939e-09] [ 3.00993197e-09 -6.93774267e-10 1.22758939e-09] [-9.04139844e-10 2.95356468e-09 1.22758939e-09] [-9.04139844e-10 -2.95356468e-09 -1.22758939e-09] [-2.10579212e-09 2.25979041e-09 -1.22758939e-09] [ 3.00993197e-09 6.93774267e-10 -1.22758939e-09]] stress = [-6.86673690e-14 -6.86673690e-14 2.64834006e-11 1.94215355e-33 3.36390863e-33 7.03595228e-31] energy per atom = -4.305255800848782 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0