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: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== 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 15:15:13 -181.729859 2.6403 BFGS: 1 15:15:13 -181.686988 3.4133 BFGS: 2 15:15:13 -182.166380 0.9726 BFGS: 3 15:15:13 -182.167009 1.2326 BFGS: 4 15:15:13 -182.192912 0.2136 BFGS: 5 15:15:13 -182.196428 0.1494 BFGS: 6 15:15:13 -182.199896 0.1318 BFGS: 7 15:15:13 -182.204438 0.1215 BFGS: 8 15:15:14 -182.205503 0.1209 BFGS: 9 15:15:14 -182.207534 0.1195 BFGS: 10 15:15:14 -182.208168 0.1173 BFGS: 11 15:15:14 -182.209181 0.1115 BFGS: 12 15:15:14 -182.210926 0.0985 BFGS: 13 15:15:14 -182.214126 0.0739 BFGS: 14 15:15:14 -182.217239 0.0582 BFGS: 15 15:15:14 -182.219059 0.0354 BFGS: 16 15:15:14 -182.219340 0.0341 BFGS: 17 15:15:14 -182.219405 0.0319 BFGS: 18 15:15:14 -182.219483 0.0295 BFGS: 19 15:15:14 -182.219706 0.0242 BFGS: 20 15:15:14 -182.220152 0.0271 BFGS: 21 15:15:14 -182.220910 0.0328 BFGS: 22 15:15:14 -182.221647 0.0249 BFGS: 23 15:15:14 -182.221964 0.0090 BFGS: 24 15:15:14 -182.222011 0.0013 BFGS: 25 15:15:14 -182.222013 0.0002 BFGS: 26 15:15:14 -182.222013 0.0001 BFGS: 27 15:15:14 -182.222013 0.0000 BFGS: 28 15:15:14 -182.222013 0.0000 BFGS: 29 15:15:14 -182.222013 0.0000 BFGS: 30 15:15:14 -182.222013 0.0000 BFGS: 31 15:15:14 -182.222013 0.0000 Minimization converged after 31 steps. Maximum force component: 4.783745502119685e-09 eV/Angstrom Maximum stress component: 4.9254262830974445e-12 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 6.13125036e-01] [6.66666663e-01 3.33333337e-01 6.13125036e-01] [6.66666663e-01 3.33333337e-01 3.86874964e-01] [3.33333330e-01 6.66666670e-01 3.86874964e-01] [7.61295330e-01 3.33333361e-09 5.40668663e-35] [9.99999997e-01 7.61295336e-01 3.56591157e-35] [2.38704664e-01 2.38704670e-01 0.00000000e+00] [2.38704664e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.38704670e-01 0.00000000e+00] [7.61295330e-01 7.61295336e-01 1.29841301e-35] [8.66727793e-01 7.33455597e-01 5.00000000e-01] [2.66544403e-01 1.33272207e-01 5.00000000e-01] [8.66727793e-01 1.33272207e-01 5.00000000e-01] [1.33272200e-01 2.66544410e-01 5.00000000e-01] [7.33455590e-01 8.66727800e-01 5.00000000e-01] [1.33272200e-01 8.66727800e-01 5.00000000e-01] [3.81786879e-01 3.33333361e-09 8.14374165e-01] [9.99999997e-01 3.81786885e-01 8.14374165e-01] [6.18213115e-01 6.18213121e-01 8.14374165e-01] [6.18213115e-01 3.33333361e-09 8.14374165e-01] [9.99999997e-01 6.18213121e-01 8.14374165e-01] [3.81786879e-01 3.81786885e-01 8.14374165e-01] [9.99999997e-01 3.81786885e-01 1.85625835e-01] [3.81786879e-01 3.33333361e-09 1.85625835e-01] [6.18213115e-01 6.18213121e-01 1.85625835e-01] [9.99999997e-01 6.18213121e-01 1.85625835e-01] [6.18213115e-01 3.33333361e-09 1.85625835e-01] [3.81786879e-01 3.81786885e-01 1.85625835e-01] [7.91299764e-01 5.82599538e-01 6.88171254e-01] [4.17400462e-01 2.08700236e-01 6.88171254e-01] [7.91299764e-01 2.08700236e-01 6.88171254e-01] [2.08700230e-01 4.17400469e-01 6.88171254e-01] [5.82599531e-01 7.91299770e-01 6.88171254e-01] [2.08700230e-01 7.91299770e-01 6.88171254e-01] [5.82599531e-01 7.91299770e-01 3.11828746e-01] [2.08700230e-01 4.17400469e-01 3.11828746e-01] [2.08700230e-01 7.91299770e-01 3.11828746e-01] [4.17400462e-01 2.08700236e-01 3.11828746e-01] [7.91299764e-01 5.82599538e-01 3.11828746e-01] [7.91299764e-01 2.08700236e-01 3.11828746e-01]] cellpar = Cell([[10.216117446327747, -4.625688677757279e-18, -7.292492195246988e-38], [-5.108058723163873, 8.847417236565237, 4.653719925861997e-38], [3.050686163318702e-37, 6.388661167581622e-36, 10.312216748178416]]) forces = [[ 1.67897826e-31 -2.90807565e-31 3.53171797e-09] [-1.67897826e-30 -5.81615131e-31 3.53171797e-09] [ 6.71591305e-31 1.16323026e-30 -3.53171797e-09] [ 6.71591305e-31 -2.18828656e-45 -3.53171797e-09] [ 3.81144226e-09 -1.72575789e-27 -2.72069238e-47] [-1.90572113e-09 3.30080582e-09 1.73621582e-47] [-1.90572113e-09 -3.30080582e-09 9.84476558e-48] [-3.81144226e-09 1.72575789e-27 2.72069238e-47] [ 1.90572113e-09 -3.30080582e-09 -1.73621582e-47] [ 1.90572113e-09 3.30080582e-09 -9.84476558e-48] [ 2.61314367e-26 -4.78374550e-09 -6.77908720e-31] [ 4.14284513e-09 2.39187275e-09 3.38954360e-31] [-4.14284513e-09 2.39187275e-09 3.22962267e-47] [ 5.02029456e-25 4.78374550e-09 3.38954360e-31] [-4.14284513e-09 -2.39187275e-09 -6.77908720e-31] [ 4.14284513e-09 -2.39187275e-09 -3.38954360e-31] [-3.81152198e-09 1.72899287e-27 -4.64146212e-09] [ 1.90576099e-09 -3.30087487e-09 -4.64146212e-09] [ 1.90576099e-09 3.30087487e-09 -4.64146212e-09] [ 3.81152198e-09 -1.72404914e-27 -4.64146212e-09] [-1.90576099e-09 3.30087487e-09 -4.64146212e-09] [-1.90576099e-09 -3.30087487e-09 -4.64146212e-09] [ 1.90576099e-09 -3.30087487e-09 4.64146212e-09] [-3.81152198e-09 1.72394009e-27 4.64146212e-09] [ 1.90576099e-09 3.30087487e-09 4.64146212e-09] [-1.90576099e-09 3.30087487e-09 4.64146212e-09] [ 3.81152198e-09 -1.73131933e-27 4.64146212e-09] [-1.90576099e-09 -3.30087487e-09 4.64146212e-09] [-3.55643950e-25 2.47365768e-09 1.78126818e-09] [-2.14225039e-09 -1.23682884e-09 1.78126818e-09] [ 2.14225039e-09 -1.23682884e-09 1.78126818e-09] [-5.79463566e-26 -2.47365768e-09 1.78126818e-09] [ 2.14225039e-09 1.23682884e-09 1.78126818e-09] [-2.14225039e-09 1.23682884e-09 1.78126818e-09] [ 2.14225039e-09 1.23682884e-09 -1.78126818e-09] [ 3.55643950e-25 -2.47365768e-09 -1.78126818e-09] [-2.14225039e-09 1.23682884e-09 -1.78126818e-09] [-2.14225039e-09 -1.23682884e-09 -1.78126818e-09] [ 5.79463566e-26 2.47365768e-09 -1.78126818e-09] [ 2.14225039e-09 -1.23682884e-09 -1.78126818e-09]] stress = [ 1.74064633e-12 1.74064633e-12 -4.92542628e-12 -2.88211057e-33 -2.66422490e-48 6.76329536e-28] energy per atom = -4.555550318968899 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0