element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 14:23:39 -181.647659 0.392805 BFGS: 1 14:23:40 -181.687316 0.313609 BFGS: 2 14:23:40 -181.729837 0.311116 BFGS: 3 14:23:40 -181.737692 0.305786 BFGS: 4 14:23:40 -181.776198 0.260296 BFGS: 5 14:23:41 -181.788748 0.259144 BFGS: 6 14:23:41 -181.810844 0.251027 BFGS: 7 14:23:42 -181.831394 0.156820 BFGS: 8 14:23:42 -181.850364 0.152616 BFGS: 9 14:23:43 -181.865950 0.147039 BFGS: 10 14:23:43 -181.878458 0.141319 BFGS: 11 14:23:43 -181.887562 0.107059 BFGS: 12 14:23:43 -181.893004 0.091266 BFGS: 13 14:23:43 -181.896640 0.089171 BFGS: 14 14:23:43 -181.899015 0.059921 BFGS: 15 14:23:43 -181.900178 0.043682 BFGS: 16 14:23:43 -181.900477 0.022798 BFGS: 17 14:23:43 -181.900547 0.010916 BFGS: 18 14:23:43 -181.900586 0.006430 BFGS: 19 14:23:43 -181.900609 0.004573 BFGS: 20 14:23:43 -181.900616 0.001838 BFGS: 21 14:23:43 -181.900618 0.001225 BFGS: 22 14:23:44 -181.900618 0.001076 BFGS: 23 14:23:44 -181.900618 0.001027 BFGS: 24 14:23:44 -181.900618 0.000974 BFGS: 25 14:23:44 -181.900618 0.000880 BFGS: 26 14:23:44 -181.900618 0.001446 BFGS: 27 14:23:44 -181.900619 0.001847 BFGS: 28 14:23:44 -181.900619 0.001520 BFGS: 29 14:23:44 -181.900620 0.000617 BFGS: 30 14:23:44 -181.900620 0.000087 BFGS: 31 14:23:44 -181.900620 0.000004 BFGS: 32 14:23:44 -181.900620 0.000001 BFGS: 33 14:23:44 -181.900620 0.000000 BFGS: 34 14:23:44 -181.900620 0.000000 BFGS: 35 14:23:44 -181.900620 0.000000 BFGS: 36 14:23:44 -181.900620 0.000000 Minimization converged after 36 steps. Maximum force component: 5.493120847077649e-09 eV/Angstrom Maximum stress component: 1.6678247850723844e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.12299565e-01] [6.66666663e-01 3.33333337e-01 6.12299565e-01] [6.66666663e-01 3.33333337e-01 3.87700435e-01] [3.33333330e-01 6.66666670e-01 3.87700435e-01] [7.58311790e-01 3.33333361e-09 4.48379853e-36] [9.99999997e-01 7.58311796e-01 4.88326910e-37] [2.41688204e-01 2.41688210e-01 0.00000000e+00] [2.41688204e-01 3.33333361e-09 1.52591319e-36] [9.99999997e-01 2.41688210e-01 0.00000000e+00] [7.58311790e-01 7.58311796e-01 0.00000000e+00] [8.68426954e-01 7.36853918e-01 5.00000000e-01] [2.63146082e-01 1.31573046e-01 5.00000000e-01] [8.68426954e-01 1.31573046e-01 5.00000000e-01] [1.31573039e-01 2.63146089e-01 5.00000000e-01] [7.36853911e-01 8.68426961e-01 5.00000000e-01] [1.31573039e-01 8.68426961e-01 5.00000000e-01] [3.82119362e-01 3.33333361e-09 8.14079151e-01] [9.99999997e-01 3.82119368e-01 8.14079151e-01] [6.17880632e-01 6.17880638e-01 8.14079151e-01] [6.17880632e-01 3.33333361e-09 8.14079151e-01] [9.99999997e-01 6.17880638e-01 8.14079151e-01] [3.82119362e-01 3.82119368e-01 8.14079151e-01] [9.99999997e-01 3.82119368e-01 1.85920849e-01] [3.82119362e-01 3.33333361e-09 1.85920849e-01] [6.17880632e-01 6.17880638e-01 1.85920849e-01] [9.99999997e-01 6.17880638e-01 1.85920849e-01] [6.17880632e-01 3.33333361e-09 1.85920849e-01] [3.82119362e-01 3.82119368e-01 1.85920849e-01] [7.91285656e-01 5.82571322e-01 6.86627039e-01] [4.17428678e-01 2.08714344e-01 6.86627039e-01] [7.91285656e-01 2.08714344e-01 6.86627039e-01] [2.08714337e-01 4.17428684e-01 6.86627039e-01] [5.82571316e-01 7.91285663e-01 6.86627039e-01] [2.08714337e-01 7.91285663e-01 6.86627039e-01] [5.82571316e-01 7.91285663e-01 3.13372961e-01] [2.08714337e-01 4.17428684e-01 3.13372961e-01] [2.08714337e-01 7.91285663e-01 3.13372961e-01] [4.17428678e-01 2.08714344e-01 3.13372961e-01] [7.91285656e-01 5.82571322e-01 3.13372961e-01] [7.91285656e-01 2.08714344e-01 3.13372961e-01]] cellpar = Cell([[10.118459987874626, 1.256926392078926e-17, -7.582557067672531e-39], [-5.059229993937313, 8.762843396675812, -8.44078562014252e-38], [-2.145449685165916e-38, 7.361410950648158e-37, 10.28946859170754]]) forces = [[-1.49663578e-30 2.88027691e-31 5.49312085e-09] [ 2.49439297e-31 -4.32041536e-31 5.49312085e-09] [ 1.41348935e-30 -1.44013845e-31 -5.49312085e-09] [-7.48317891e-31 4.32041536e-31 -5.49312085e-09] [ 1.18002389e-10 1.47015926e-28 -8.84284615e-50] [-5.90011946e-11 1.02193067e-10 -9.84372000e-49] [-5.90011946e-11 -1.02193067e-10 1.07280046e-48] [-1.18002389e-10 -1.46439871e-28 8.84284615e-50] [ 5.90011946e-11 -1.02193067e-10 9.84372000e-49] [ 5.90011946e-11 1.02193067e-10 -1.07280046e-48] [-1.10799455e-26 1.40052272e-09 -1.40964396e-47] [-1.21288826e-09 -7.00261362e-10 7.95713226e-48] [ 1.21288826e-09 -7.00261362e-10 6.13930732e-48] [ 1.10799455e-26 -1.40052272e-09 1.40964396e-47] [ 1.21288826e-09 7.00261362e-10 -7.95713226e-48] [-1.21288826e-09 7.00261362e-10 -6.13930732e-48] [ 2.41381000e-10 2.99558145e-28 -3.20529497e-10] [-1.20690500e-10 2.09042078e-10 -3.20529497e-10] [-1.20690500e-10 -2.09042078e-10 -3.20529497e-10] [-2.41381000e-10 -2.99558145e-28 -3.20529497e-10] [ 1.20690500e-10 -2.09042078e-10 -3.20529497e-10] [ 1.20690500e-10 2.09042078e-10 -3.20529497e-10] [-1.20690500e-10 2.09042078e-10 3.20529497e-10] [ 2.41381000e-10 2.99414131e-28 3.20529497e-10] [-1.20690500e-10 -2.09042078e-10 3.20529497e-10] [ 1.20690500e-10 -2.09042078e-10 3.20529497e-10] [-2.41381000e-10 -2.99270117e-28 3.20529497e-10] [ 1.20690500e-10 2.09042078e-10 3.20529497e-10] [ 1.59959801e-25 -1.49022323e-09 1.24379821e-10] [ 1.29057117e-09 7.45111614e-10 1.24379821e-10] [-1.29057117e-09 7.45111614e-10 1.24379821e-10] [-1.59959801e-25 1.49022323e-09 1.24379821e-10] [-1.29057117e-09 -7.45111614e-10 1.24379821e-10] [ 1.29057117e-09 -7.45111614e-10 1.24379821e-10] [-1.29057117e-09 -7.45111614e-10 -1.24379821e-10] [-2.91817708e-26 1.49022323e-09 -1.24379821e-10] [ 1.29057117e-09 -7.45111614e-10 -1.24379821e-10] [ 1.29057117e-09 7.45111614e-10 -1.24379821e-10] [ 1.59959801e-25 -1.49022323e-09 -1.24379821e-10] [-1.29057117e-09 7.45111614e-10 -1.24379821e-10]] stress = [ 1.43453385e-11 1.43453385e-11 -1.66782479e-11 -3.01322121e-48 -3.15705267e-34 2.14082599e-27] energy per atom = -4.5475154949443475 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0