element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 17:21:19 -367.629654 0.305344 BFGS: 1 17:21:19 -367.699494 0.204755 BFGS: 2 17:21:19 -367.769546 0.204259 BFGS: 3 17:21:20 -367.791455 0.202811 BFGS: 4 17:21:20 -367.865551 0.195786 BFGS: 5 17:21:21 -367.908114 0.191182 BFGS: 6 17:21:23 -367.949303 0.186684 BFGS: 7 17:21:24 -367.977479 0.183689 BFGS: 8 17:21:25 -368.010061 0.186567 BFGS: 9 17:21:26 -368.042759 0.175907 BFGS: 10 17:21:27 -368.065649 0.172112 BFGS: 11 17:21:28 -368.076068 0.168995 BFGS: 12 17:21:29 -368.081647 0.165567 BFGS: 13 17:21:30 -368.086222 0.160781 BFGS: 14 17:21:32 -368.092512 0.152112 BFGS: 15 17:21:34 -368.103300 0.177379 BFGS: 16 17:21:36 -368.117022 0.222928 BFGS: 17 17:21:37 -368.131443 0.235566 BFGS: 18 17:21:38 -368.146068 0.223352 BFGS: 19 17:21:41 -368.159786 0.189832 BFGS: 20 17:21:43 -368.171136 0.135584 BFGS: 21 17:21:45 -368.178138 0.056199 BFGS: 22 17:21:47 -368.179146 0.013248 BFGS: 23 17:21:47 -368.179279 0.004480 BFGS: 24 17:21:49 -368.179312 0.000964 BFGS: 25 17:21:50 -368.179313 0.000557 BFGS: 26 17:21:51 -368.179314 0.000371 BFGS: 27 17:21:52 -368.179314 0.000180 BFGS: 28 17:21:52 -368.179314 0.000049 BFGS: 29 17:21:53 -368.179314 0.000011 BFGS: 30 17:21:54 -368.179314 0.000002 BFGS: 31 17:21:54 -368.179314 0.000000 BFGS: 32 17:21:55 -368.179314 0.000000 BFGS: 33 17:21:56 -368.179314 0.000000 Minimization converged after 33 steps. Maximum force component: 1.137035627688891e-09 eV/Angstrom Maximum stress component: 2.2386447282896377e-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', '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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10817881 0.10817881 0.10817881] [0.89182119 0.89182119 0.10817881] [0.89182119 0.10817881 0.89182119] [0.10817881 0.89182119 0.89182119] [0.60817881 0.60817881 0.60817881] [0.39182119 0.39182119 0.60817881] [0.39182119 0.60817881 0.39182119] [0.60817881 0.39182119 0.39182119] [0.06777997 0.06777997 0.28966754] [0.93222003 0.93222003 0.28966754] [0.93222003 0.06777997 0.71033246] [0.06777997 0.93222003 0.71033246] [0.28966754 0.06777997 0.06777997] [0.28966754 0.93222003 0.93222003] [0.71033246 0.93222003 0.06777997] [0.71033246 0.06777997 0.93222003] [0.06777997 0.28966754 0.06777997] [0.93222003 0.28966754 0.93222003] [0.06777997 0.71033246 0.93222003] [0.93222003 0.71033246 0.06777997] [0.56777997 0.56777997 0.78966754] [0.43222003 0.43222003 0.78966754] [0.43222003 0.56777997 0.21033246] [0.56777997 0.43222003 0.21033246] [0.78966754 0.56777997 0.56777997] [0.78966754 0.43222003 0.43222003] [0.21033246 0.43222003 0.56777997] [0.21033246 0.56777997 0.43222003] [0.56777997 0.78966754 0.56777997] [0.43222003 0.78966754 0.43222003] [0.56777997 0.21033246 0.43222003] [0.43222003 0.21033246 0.56777997] [0.51675261 0.86698248 0.73431466] [0.48324739 0.13301752 0.73431466] [0.48324739 0.86698248 0.26568534] [0.51675261 0.13301752 0.26568534] [0.73431466 0.51675261 0.86698248] [0.73431466 0.48324739 0.13301752] [0.26568534 0.48324739 0.86698248] [0.26568534 0.51675261 0.13301752] [0.86698248 0.73431466 0.51675261] [0.13301752 0.73431466 0.48324739] [0.86698248 0.26568534 0.48324739] [0.13301752 0.26568534 0.51675261] [0.86698248 0.51675261 0.73431466] [0.13301752 0.48324739 0.73431466] [0.86698248 0.48324739 0.26568534] [0.13301752 0.51675261 0.26568534] [0.51675261 0.73431466 0.86698248] [0.48324739 0.73431466 0.13301752] [0.48324739 0.26568534 0.86698248] [0.51675261 0.26568534 0.13301752] [0.73431466 0.86698248 0.51675261] [0.73431466 0.13301752 0.48324739] [0.26568534 0.86698248 0.48324739] [0.26568534 0.13301752 0.51675261] [0.01675261 0.36698248 0.23431466] [0.98324739 0.63301752 0.23431466] [0.98324739 0.36698248 0.76568534] [0.01675261 0.63301752 0.76568534] [0.23431466 0.01675261 0.36698248] [0.23431466 0.98324739 0.63301752] [0.76568534 0.98324739 0.36698248] [0.76568534 0.01675261 0.63301752] [0.36698248 0.23431466 0.01675261] [0.63301752 0.23431466 0.98324739] [0.36698248 0.76568534 0.98324739] [0.63301752 0.76568534 0.01675261] [0.36698248 0.01675261 0.23431466] [0.63301752 0.98324739 0.23431466] [0.36698248 0.98324739 0.76568534] [0.63301752 0.01675261 0.76568534] [0.01675261 0.23431466 0.36698248] [0.98324739 0.23431466 0.63301752] [0.98324739 0.76568534 0.36698248] [0.01675261 0.76568534 0.63301752] [0.23431466 0.36698248 0.01675261] [0.23431466 0.63301752 0.98324739] [0.76568534 0.36698248 0.98324739] [0.76568534 0.63301752 0.01675261]] cellpar = Cell([[12.393950661514113, -1.691031446377589e-32, -1.1500351473331024e-32], [4.2049785232542425e-32, 12.393950661514113, -8.773431643126951e-19], [6.931416901771712e-33, -8.773431643124923e-19, 12.393950661514113]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.94712683e-10 -6.94712683e-10 -6.94712683e-10] [ 6.94712683e-10 6.94712683e-10 -6.94712683e-10] [ 6.94712683e-10 -6.94712683e-10 6.94712683e-10] [-6.94712683e-10 6.94712683e-10 6.94712683e-10] [-6.94712683e-10 -6.94712683e-10 -6.94712683e-10] [ 6.94712683e-10 6.94712683e-10 -6.94712683e-10] [ 6.94712683e-10 -6.94712683e-10 6.94712683e-10] [-6.94712683e-10 6.94712683e-10 6.94712683e-10] [ 1.23680600e-10 1.23680600e-10 -5.07576902e-10] [-1.23680600e-10 -1.23680600e-10 -5.07576902e-10] [-1.23680600e-10 1.23680600e-10 5.07576902e-10] [ 1.23680600e-10 -1.23680600e-10 5.07576902e-10] [-5.07576902e-10 1.23680600e-10 1.23680600e-10] [-5.07576902e-10 -1.23680600e-10 -1.23680600e-10] [ 5.07576902e-10 -1.23680600e-10 1.23680600e-10] [ 5.07576902e-10 1.23680600e-10 -1.23680600e-10] [ 1.23680600e-10 -5.07576902e-10 1.23680600e-10] [-1.23680600e-10 -5.07576902e-10 -1.23680600e-10] [ 1.23680600e-10 5.07576902e-10 -1.23680600e-10] [-1.23680600e-10 5.07576902e-10 1.23680600e-10] [ 1.23680600e-10 1.23680600e-10 -5.07576902e-10] [-1.23680600e-10 -1.23680600e-10 -5.07576902e-10] [-1.23680600e-10 1.23680600e-10 5.07576902e-10] [ 1.23680600e-10 -1.23680600e-10 5.07576902e-10] [-5.07576902e-10 1.23680600e-10 1.23680600e-10] [-5.07576902e-10 -1.23680600e-10 -1.23680600e-10] [ 5.07576902e-10 -1.23680600e-10 1.23680600e-10] [ 5.07576902e-10 1.23680600e-10 -1.23680600e-10] [ 1.23680600e-10 -5.07576902e-10 1.23680600e-10] [-1.23680600e-10 -5.07576902e-10 -1.23680600e-10] [ 1.23680600e-10 5.07576902e-10 -1.23680600e-10] [-1.23680600e-10 5.07576902e-10 1.23680600e-10] [-3.30196948e-10 1.13703563e-09 7.86708310e-10] [ 3.30196948e-10 -1.13703563e-09 7.86708310e-10] [ 3.30196948e-10 1.13703563e-09 -7.86708310e-10] [-3.30196948e-10 -1.13703563e-09 -7.86708310e-10] [ 7.86708310e-10 -3.30196948e-10 1.13703563e-09] [ 7.86708310e-10 3.30196948e-10 -1.13703563e-09] [-7.86708310e-10 3.30196948e-10 1.13703563e-09] [-7.86708310e-10 -3.30196948e-10 -1.13703563e-09] [ 1.13703563e-09 7.86708310e-10 -3.30196948e-10] [-1.13703563e-09 7.86708310e-10 3.30196948e-10] [ 1.13703563e-09 -7.86708310e-10 3.30196948e-10] [-1.13703563e-09 -7.86708310e-10 -3.30196948e-10] [ 1.13703563e-09 -3.30196948e-10 7.86708310e-10] [-1.13703563e-09 3.30196948e-10 7.86708310e-10] [ 1.13703563e-09 3.30196948e-10 -7.86708310e-10] [-1.13703563e-09 -3.30196948e-10 -7.86708310e-10] [-3.30196948e-10 7.86708310e-10 1.13703563e-09] [ 3.30196948e-10 7.86708310e-10 -1.13703563e-09] [ 3.30196948e-10 -7.86708310e-10 1.13703563e-09] [-3.30196948e-10 -7.86708310e-10 -1.13703563e-09] [ 7.86708310e-10 1.13703563e-09 -3.30196948e-10] [ 7.86708310e-10 -1.13703563e-09 3.30196948e-10] [-7.86708310e-10 1.13703563e-09 3.30196948e-10] [-7.86708310e-10 -1.13703563e-09 -3.30196948e-10] [-3.30196948e-10 1.13703563e-09 7.86708310e-10] [ 3.30196948e-10 -1.13703563e-09 7.86708310e-10] [ 3.30196948e-10 1.13703563e-09 -7.86708310e-10] [-3.30196948e-10 -1.13703563e-09 -7.86708310e-10] [ 7.86708310e-10 -3.30196948e-10 1.13703563e-09] [ 7.86708310e-10 3.30196948e-10 -1.13703563e-09] [-7.86708310e-10 3.30196948e-10 1.13703563e-09] [-7.86708310e-10 -3.30196948e-10 -1.13703563e-09] [ 1.13703563e-09 7.86708310e-10 -3.30196948e-10] [-1.13703563e-09 7.86708310e-10 3.30196948e-10] [ 1.13703563e-09 -7.86708310e-10 3.30196948e-10] [-1.13703563e-09 -7.86708310e-10 -3.30196948e-10] [ 1.13703563e-09 -3.30196948e-10 7.86708310e-10] [-1.13703563e-09 3.30196948e-10 7.86708310e-10] [ 1.13703563e-09 3.30196948e-10 -7.86708310e-10] [-1.13703563e-09 -3.30196948e-10 -7.86708310e-10] [-3.30196948e-10 7.86708310e-10 1.13703563e-09] [ 3.30196948e-10 7.86708310e-10 -1.13703563e-09] [ 3.30196948e-10 -7.86708310e-10 1.13703563e-09] [-3.30196948e-10 -7.86708310e-10 -1.13703563e-09] [ 7.86708310e-10 1.13703563e-09 -3.30196948e-10] [ 7.86708310e-10 -1.13703563e-09 3.30196948e-10] [-7.86708310e-10 1.13703563e-09 3.30196948e-10] [-7.86708310e-10 -1.13703563e-09 -3.30196948e-10]] stress = [ 2.23864473e-11 2.23864473e-11 2.23864473e-11 -1.96941409e-27 4.27642354e-50 6.66647966e-60] energy per atom = -4.489991633672637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0