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_PurjaPunMishin_2017_Si__SM_184524061456_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 17:21:18 -369.114358 0.256534 BFGS: 1 17:21:19 -369.170901 0.203702 BFGS: 2 17:21:19 -369.296851 0.206219 BFGS: 3 17:21:20 -369.348371 0.232124 BFGS: 4 17:21:20 -369.513937 0.327227 BFGS: 5 17:21:21 -369.622550 0.338175 BFGS: 6 17:21:22 -369.738380 0.238654 BFGS: 7 17:21:23 -369.776878 0.199986 BFGS: 8 17:21:24 -369.824208 0.201033 BFGS: 9 17:21:25 -369.861113 0.201079 BFGS: 10 17:21:25 -369.877986 0.199775 BFGS: 11 17:21:26 -369.886013 0.197383 BFGS: 12 17:21:26 -369.892290 0.193435 BFGS: 13 17:21:26 -369.898665 0.187213 BFGS: 14 17:21:27 -369.907878 0.175939 BFGS: 15 17:21:28 -369.923524 0.214370 BFGS: 16 17:21:29 -369.939951 0.242028 BFGS: 17 17:21:30 -369.957494 0.245517 BFGS: 18 17:21:30 -369.975237 0.231212 BFGS: 19 17:21:32 -369.991988 0.202130 BFGS: 20 17:21:33 -370.006435 0.159724 BFGS: 21 17:21:34 -370.017187 0.104065 BFGS: 22 17:21:35 -370.022634 0.031926 BFGS: 23 17:21:37 -370.022982 0.008903 BFGS: 24 17:21:38 -370.023037 0.003359 BFGS: 25 17:21:39 -370.023052 0.000780 BFGS: 26 17:21:40 -370.023052 0.000408 BFGS: 27 17:21:41 -370.023053 0.000240 BFGS: 28 17:21:42 -370.023053 0.000103 BFGS: 29 17:21:43 -370.023053 0.000045 BFGS: 30 17:21:43 -370.023053 0.000012 BFGS: 31 17:21:45 -370.023053 0.000003 BFGS: 32 17:21:48 -370.023053 0.000000 BFGS: 33 17:21:49 -370.023053 0.000000 BFGS: 34 17:21:51 -370.023053 0.000000 Minimization converged after 34 steps. Maximum force component: 2.598813468821886e-09 eV/Angstrom Maximum stress component: 2.2947367344121337e-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 ] [0.10819143 0.10819143 0.10819143] [0.89180857 0.89180857 0.10819143] [0.89180857 0.10819143 0.89180857] [0.10819143 0.89180857 0.89180857] [0.60819143 0.60819143 0.60819143] [0.39180857 0.39180857 0.60819143] [0.39180857 0.60819143 0.39180857] [0.60819143 0.39180857 0.39180857] [0.06766928 0.06766928 0.28934915] [0.93233072 0.93233072 0.28934915] [0.93233072 0.06766928 0.71065085] [0.06766928 0.93233072 0.71065085] [0.28934915 0.06766928 0.06766928] [0.28934915 0.93233072 0.93233072] [0.71065085 0.93233072 0.06766928] [0.71065085 0.06766928 0.93233072] [0.06766928 0.28934915 0.06766928] [0.93233072 0.28934915 0.93233072] [0.06766928 0.71065085 0.93233072] [0.93233072 0.71065085 0.06766928] [0.56766928 0.56766928 0.78934915] [0.43233072 0.43233072 0.78934915] [0.43233072 0.56766928 0.21065085] [0.56766928 0.43233072 0.21065085] [0.78934915 0.56766928 0.56766928] [0.78934915 0.43233072 0.43233072] [0.21065085 0.43233072 0.56766928] [0.21065085 0.56766928 0.43233072] [0.56766928 0.78934915 0.56766928] [0.43233072 0.78934915 0.43233072] [0.56766928 0.21065085 0.43233072] [0.43233072 0.21065085 0.56766928] [0.51341533 0.86747693 0.73316576] [0.48658467 0.13252307 0.73316576] [0.48658467 0.86747693 0.26683424] [0.51341533 0.13252307 0.26683424] [0.73316576 0.51341533 0.86747693] [0.73316576 0.48658467 0.13252307] [0.26683424 0.48658467 0.86747693] [0.26683424 0.51341533 0.13252307] [0.86747693 0.73316576 0.51341533] [0.13252307 0.73316576 0.48658467] [0.86747693 0.26683424 0.48658467] [0.13252307 0.26683424 0.51341533] [0.86747693 0.51341533 0.73316576] [0.13252307 0.48658467 0.73316576] [0.86747693 0.48658467 0.26683424] [0.13252307 0.51341533 0.26683424] [0.51341533 0.73316576 0.86747693] [0.48658467 0.73316576 0.13252307] [0.48658467 0.26683424 0.86747693] [0.51341533 0.26683424 0.13252307] [0.73316576 0.86747693 0.51341533] [0.73316576 0.13252307 0.48658467] [0.26683424 0.86747693 0.48658467] [0.26683424 0.13252307 0.51341533] [0.01341533 0.36747693 0.23316576] [0.98658467 0.63252307 0.23316576] [0.98658467 0.36747693 0.76683424] [0.01341533 0.63252307 0.76683424] [0.23316576 0.01341533 0.36747693] [0.23316576 0.98658467 0.63252307] [0.76683424 0.98658467 0.36747693] [0.76683424 0.01341533 0.63252307] [0.36747693 0.23316576 0.01341533] [0.63252307 0.23316576 0.98658467] [0.36747693 0.76683424 0.98658467] [0.63252307 0.76683424 0.01341533] [0.36747693 0.01341533 0.23316576] [0.63252307 0.98658467 0.23316576] [0.36747693 0.98658467 0.76683424] [0.63252307 0.01341533 0.76683424] [0.01341533 0.23316576 0.36747693] [0.98658467 0.23316576 0.63252307] [0.98658467 0.76683424 0.36747693] [0.01341533 0.76683424 0.63252307] [0.23316576 0.36747693 0.01341533] [0.23316576 0.63252307 0.98658467] [0.76683424 0.36747693 0.98658467] [0.76683424 0.63252307 0.01341533]] cellpar = Cell([[12.38606036279764, 2.0158040156488286e-32, 4.977688809101835e-34], [3.673382326577238e-32, 12.38606036279764, -2.2782613569197836e-18], [-4.6786120728323685e-34, -2.2782613569195818e-18, 12.38606036279764]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.32859753e-09 -2.32859753e-09 -2.32859753e-09] [ 2.32859753e-09 2.32859753e-09 -2.32859753e-09] [ 2.32859753e-09 -2.32859753e-09 2.32859753e-09] [-2.32859753e-09 2.32859753e-09 2.32859753e-09] [-2.32859753e-09 -2.32859753e-09 -2.32859753e-09] [ 2.32859753e-09 2.32859753e-09 -2.32859753e-09] [ 2.32859753e-09 -2.32859753e-09 2.32859753e-09] [-2.32859753e-09 2.32859753e-09 2.32859753e-09] [-1.29634085e-09 -1.29634085e-09 6.74003788e-10] [ 1.29634085e-09 1.29634085e-09 6.74003788e-10] [ 1.29634085e-09 -1.29634085e-09 -6.74003788e-10] [-1.29634085e-09 1.29634085e-09 -6.74003788e-10] [ 6.74003788e-10 -1.29634085e-09 -1.29634085e-09] [ 6.74003788e-10 1.29634085e-09 1.29634085e-09] [-6.74003788e-10 1.29634085e-09 -1.29634085e-09] [-6.74003788e-10 -1.29634085e-09 1.29634085e-09] [-1.29634085e-09 6.74003788e-10 -1.29634085e-09] [ 1.29634085e-09 6.74003788e-10 1.29634085e-09] [-1.29634085e-09 -6.74003788e-10 1.29634085e-09] [ 1.29634085e-09 -6.74003788e-10 -1.29634085e-09] [-1.29634085e-09 -1.29634085e-09 6.74003788e-10] [ 1.29634085e-09 1.29634085e-09 6.74003788e-10] [ 1.29634085e-09 -1.29634085e-09 -6.74003788e-10] [-1.29634085e-09 1.29634085e-09 -6.74003788e-10] [ 6.74003788e-10 -1.29634085e-09 -1.29634085e-09] [ 6.74003788e-10 1.29634085e-09 1.29634085e-09] [-6.74003788e-10 1.29634085e-09 -1.29634085e-09] [-6.74003788e-10 -1.29634085e-09 1.29634085e-09] [-1.29634085e-09 6.74003788e-10 -1.29634085e-09] [ 1.29634085e-09 6.74003788e-10 1.29634085e-09] [-1.29634085e-09 -6.74003788e-10 1.29634085e-09] [ 1.29634085e-09 -6.74003788e-10 -1.29634085e-09] [-3.30147322e-10 -8.28545362e-10 2.59881347e-09] [ 3.30147322e-10 8.28545362e-10 2.59881347e-09] [ 3.30147322e-10 -8.28545362e-10 -2.59881347e-09] [-3.30147322e-10 8.28545362e-10 -2.59881347e-09] [ 2.59881347e-09 -3.30147322e-10 -8.28545362e-10] [ 2.59881347e-09 3.30147322e-10 8.28545362e-10] [-2.59881347e-09 3.30147322e-10 -8.28545362e-10] [-2.59881347e-09 -3.30147322e-10 8.28545362e-10] [-8.28545362e-10 2.59881347e-09 -3.30147322e-10] [ 8.28545362e-10 2.59881347e-09 3.30147322e-10] [-8.28545362e-10 -2.59881347e-09 3.30147322e-10] [ 8.28545362e-10 -2.59881347e-09 -3.30147322e-10] [-8.28545362e-10 -3.30147322e-10 2.59881347e-09] [ 8.28545362e-10 3.30147322e-10 2.59881347e-09] [-8.28545362e-10 3.30147322e-10 -2.59881347e-09] [ 8.28545362e-10 -3.30147322e-10 -2.59881347e-09] [-3.30147322e-10 2.59881347e-09 -8.28545362e-10] [ 3.30147322e-10 2.59881347e-09 8.28545362e-10] [ 3.30147322e-10 -2.59881347e-09 -8.28545362e-10] [-3.30147322e-10 -2.59881347e-09 8.28545362e-10] [ 2.59881347e-09 -8.28545362e-10 -3.30147322e-10] [ 2.59881347e-09 8.28545362e-10 3.30147322e-10] [-2.59881347e-09 -8.28545362e-10 3.30147322e-10] [-2.59881347e-09 8.28545362e-10 -3.30147322e-10] [-3.30147322e-10 -8.28545362e-10 2.59881347e-09] [ 3.30147322e-10 8.28545362e-10 2.59881347e-09] [ 3.30147322e-10 -8.28545362e-10 -2.59881347e-09] [-3.30147322e-10 8.28545362e-10 -2.59881347e-09] [ 2.59881347e-09 -3.30147322e-10 -8.28545362e-10] [ 2.59881347e-09 3.30147322e-10 8.28545362e-10] [-2.59881347e-09 3.30147322e-10 -8.28545362e-10] [-2.59881347e-09 -3.30147322e-10 8.28545362e-10] [-8.28545362e-10 2.59881347e-09 -3.30147322e-10] [ 8.28545362e-10 2.59881347e-09 3.30147322e-10] [-8.28545362e-10 -2.59881347e-09 3.30147322e-10] [ 8.28545362e-10 -2.59881347e-09 -3.30147322e-10] [-8.28545362e-10 -3.30147322e-10 2.59881347e-09] [ 8.28545362e-10 3.30147322e-10 2.59881347e-09] [-8.28545362e-10 3.30147322e-10 -2.59881347e-09] [ 8.28545362e-10 -3.30147322e-10 -2.59881347e-09] [-3.30147322e-10 2.59881347e-09 -8.28545362e-10] [ 3.30147322e-10 2.59881347e-09 8.28545362e-10] [ 3.30147322e-10 -2.59881347e-09 -8.28545362e-10] [-3.30147322e-10 -2.59881347e-09 8.28545362e-10] [ 2.59881347e-09 -8.28545362e-10 -3.30147322e-10] [ 2.59881347e-09 8.28545362e-10 3.30147322e-10] [-2.59881347e-09 -8.28545362e-10 3.30147322e-10] [-2.59881347e-09 8.28545362e-10 -3.30147322e-10]] stress = [ 2.29473673e-11 2.29473673e-11 2.29473673e-11 -1.64174572e-30 -2.14250975e-34 3.18599383e-53] energy per atom = -4.512476252662871 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0