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: SW_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== 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 16:30:53 -233.301553 0.707086 BFGS: 1 16:30:53 -233.565010 0.356207 BFGS: 2 16:30:53 -233.677822 0.147117 BFGS: 3 16:30:53 -233.690836 0.151280 BFGS: 4 16:30:53 -233.719800 0.155018 BFGS: 5 16:30:54 -233.733205 0.151377 BFGS: 6 16:30:54 -233.740251 0.145067 BFGS: 7 16:30:54 -233.743675 0.140453 BFGS: 8 16:30:54 -233.747468 0.135645 BFGS: 9 16:30:54 -233.752263 0.130487 BFGS: 10 16:30:54 -233.759024 0.123916 BFGS: 11 16:30:54 -233.769225 0.129650 BFGS: 12 16:30:54 -233.781795 0.163588 BFGS: 13 16:30:54 -233.794682 0.174928 BFGS: 14 16:30:55 -233.807002 0.164327 BFGS: 15 16:30:55 -233.817285 0.130103 BFGS: 16 16:30:55 -233.823934 0.064180 BFGS: 17 16:30:55 -233.825961 0.031735 BFGS: 18 16:30:55 -233.828164 0.028215 BFGS: 19 16:30:55 -233.829143 0.037800 BFGS: 20 16:30:55 -233.830659 0.048473 BFGS: 21 16:30:56 -233.832752 0.049550 BFGS: 22 16:30:56 -233.835811 0.041960 BFGS: 23 16:30:56 -233.838291 0.028360 BFGS: 24 16:30:56 -233.839233 0.010695 BFGS: 25 16:30:56 -233.839361 0.002464 BFGS: 26 16:30:56 -233.839370 0.001409 BFGS: 27 16:30:56 -233.839373 0.000987 BFGS: 28 16:30:57 -233.839374 0.000414 BFGS: 29 16:30:57 -233.839375 0.000139 BFGS: 30 16:30:57 -233.839375 0.000026 BFGS: 31 16:30:57 -233.839375 0.000004 BFGS: 32 16:30:58 -233.839375 0.000000 BFGS: 33 16:30:58 -233.839375 0.000000 BFGS: 34 16:30:58 -233.839375 0.000000 Minimization converged after 34 steps. Maximum force component: 5.934515381319168e-09 eV/Angstrom Maximum stress component: 7.265337702905124e-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 ] [0.10774077 0.10774077 0.10774077] [0.89225923 0.89225923 0.10774077] [0.89225923 0.10774077 0.89225923] [0.10774077 0.89225923 0.89225923] [0.60774077 0.60774077 0.60774077] [0.39225923 0.39225923 0.60774077] [0.39225923 0.60774077 0.39225923] [0.60774077 0.39225923 0.39225923] [0.06783475 0.06783475 0.28902323] [0.93216525 0.93216525 0.28902323] [0.93216525 0.06783475 0.71097677] [0.06783475 0.93216525 0.71097677] [0.28902323 0.06783475 0.06783475] [0.28902323 0.93216525 0.93216525] [0.71097677 0.93216525 0.06783475] [0.71097677 0.06783475 0.93216525] [0.06783475 0.28902323 0.06783475] [0.93216525 0.28902323 0.93216525] [0.06783475 0.71097677 0.93216525] [0.93216525 0.71097677 0.06783475] [0.56783475 0.56783475 0.78902323] [0.43216525 0.43216525 0.78902323] [0.43216525 0.56783475 0.21097677] [0.56783475 0.43216525 0.21097677] [0.78902323 0.56783475 0.56783475] [0.78902323 0.43216525 0.43216525] [0.21097677 0.43216525 0.56783475] [0.21097677 0.56783475 0.43216525] [0.56783475 0.78902323 0.56783475] [0.43216525 0.78902323 0.43216525] [0.56783475 0.21097677 0.43216525] [0.43216525 0.21097677 0.56783475] [0.52214275 0.86656162 0.73557458] [0.47785725 0.13343838 0.73557458] [0.47785725 0.86656162 0.26442542] [0.52214275 0.13343838 0.26442542] [0.73557458 0.52214275 0.86656162] [0.73557458 0.47785725 0.13343838] [0.26442542 0.47785725 0.86656162] [0.26442542 0.52214275 0.13343838] [0.86656162 0.73557458 0.52214275] [0.13343838 0.73557458 0.47785725] [0.86656162 0.26442542 0.47785725] [0.13343838 0.26442542 0.52214275] [0.86656162 0.52214275 0.73557458] [0.13343838 0.47785725 0.73557458] [0.86656162 0.47785725 0.26442542] [0.13343838 0.52214275 0.26442542] [0.52214275 0.73557458 0.86656162] [0.47785725 0.73557458 0.13343838] [0.47785725 0.26442542 0.86656162] [0.52214275 0.26442542 0.13343838] [0.73557458 0.86656162 0.52214275] [0.73557458 0.13343838 0.47785725] [0.26442542 0.86656162 0.47785725] [0.26442542 0.13343838 0.52214275] [0.02214275 0.36656162 0.23557458] [0.97785725 0.63343838 0.23557458] [0.97785725 0.36656162 0.76442542] [0.02214275 0.63343838 0.76442542] [0.23557458 0.02214275 0.36656162] [0.23557458 0.97785725 0.63343838] [0.76442542 0.97785725 0.36656162] [0.76442542 0.02214275 0.63343838] [0.36656162 0.23557458 0.02214275] [0.63343838 0.23557458 0.97785725] [0.36656162 0.76442542 0.97785725] [0.63343838 0.76442542 0.02214275] [0.36656162 0.02214275 0.23557458] [0.63343838 0.97785725 0.23557458] [0.36656162 0.97785725 0.76442542] [0.63343838 0.02214275 0.76442542] [0.02214275 0.23557458 0.36656162] [0.97785725 0.23557458 0.63343838] [0.97785725 0.76442542 0.36656162] [0.02214275 0.76442542 0.63343838] [0.23557458 0.36656162 0.02214275] [0.23557458 0.63343838 0.97785725] [0.76442542 0.36656162 0.97785725] [0.76442542 0.63343838 0.02214275]] cellpar = Cell([[12.413836095529351, -5.022161660374922e-32, -4.446783616364159e-33], [9.341923162114815e-32, 12.413836095529351, 1.6379577603381605e-18], [-1.5830702772585885e-32, 1.637957760338366e-18, 12.413836095529351]]) forces = [[-1.27510286e-32 5.15857681e-65 4.56756999e-66] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.18954255e-09 5.18954255e-09 5.18954255e-09] [-5.18954255e-09 -5.18954255e-09 5.18954255e-09] [-5.18954255e-09 5.18954255e-09 -5.18954255e-09] [ 5.18954255e-09 -5.18954255e-09 -5.18954255e-09] [ 5.18954255e-09 5.18954255e-09 5.18954255e-09] [-5.18954255e-09 -5.18954255e-09 5.18954255e-09] [-5.18954255e-09 5.18954255e-09 -5.18954255e-09] [ 5.18954255e-09 -5.18954255e-09 -5.18954255e-09] [ 5.93451538e-09 5.93451538e-09 -4.46479363e-09] [-5.93451538e-09 -5.93451538e-09 -4.46479363e-09] [-5.93451538e-09 5.93451538e-09 4.46479363e-09] [ 5.93451538e-09 -5.93451538e-09 4.46479363e-09] [-4.46479363e-09 5.93451538e-09 5.93451538e-09] [-4.46479363e-09 -5.93451538e-09 -5.93451538e-09] [ 4.46479363e-09 -5.93451538e-09 5.93451538e-09] [ 4.46479363e-09 5.93451538e-09 -5.93451538e-09] [ 5.93451538e-09 -4.46479363e-09 5.93451538e-09] [-5.93451538e-09 -4.46479363e-09 -5.93451538e-09] [ 5.93451538e-09 4.46479363e-09 -5.93451538e-09] [-5.93451538e-09 4.46479363e-09 5.93451538e-09] [ 5.93451538e-09 5.93451538e-09 -4.46479363e-09] [-5.93451538e-09 -5.93451538e-09 -4.46479363e-09] [-5.93451538e-09 5.93451538e-09 4.46479363e-09] [ 5.93451538e-09 -5.93451538e-09 4.46479363e-09] [-4.46479363e-09 5.93451538e-09 5.93451538e-09] [-4.46479363e-09 -5.93451538e-09 -5.93451538e-09] [ 4.46479363e-09 -5.93451538e-09 5.93451538e-09] [ 4.46479363e-09 5.93451538e-09 -5.93451538e-09] [ 5.93451538e-09 -4.46479363e-09 5.93451538e-09] [-5.93451538e-09 -4.46479363e-09 -5.93451538e-09] [ 5.93451538e-09 4.46479363e-09 -5.93451538e-09] [-5.93451538e-09 4.46479363e-09 5.93451538e-09] [ 7.90332128e-10 -5.43184441e-09 4.48759053e-09] [-7.90332128e-10 5.43184441e-09 4.48759053e-09] [-7.90332128e-10 -5.43184441e-09 -4.48759053e-09] [ 7.90332128e-10 5.43184441e-09 -4.48759053e-09] [ 4.48759053e-09 7.90332128e-10 -5.43184441e-09] [ 4.48759053e-09 -7.90332128e-10 5.43184441e-09] [-4.48759053e-09 -7.90332128e-10 -5.43184441e-09] [-4.48759053e-09 7.90332128e-10 5.43184441e-09] [-5.43184441e-09 4.48759053e-09 7.90332128e-10] [ 5.43184441e-09 4.48759053e-09 -7.90332128e-10] [-5.43184441e-09 -4.48759053e-09 -7.90332128e-10] [ 5.43184441e-09 -4.48759053e-09 7.90332128e-10] [-5.43184441e-09 7.90332128e-10 4.48759053e-09] [ 5.43184441e-09 -7.90332128e-10 4.48759053e-09] [-5.43184441e-09 -7.90332128e-10 -4.48759053e-09] [ 5.43184441e-09 7.90332128e-10 -4.48759053e-09] [ 7.90332128e-10 4.48759053e-09 -5.43184441e-09] [-7.90332128e-10 4.48759053e-09 5.43184441e-09] [-7.90332128e-10 -4.48759053e-09 -5.43184441e-09] [ 7.90332128e-10 -4.48759053e-09 5.43184441e-09] [ 4.48759053e-09 -5.43184441e-09 7.90332128e-10] [ 4.48759053e-09 5.43184441e-09 -7.90332128e-10] [-4.48759053e-09 -5.43184441e-09 -7.90332128e-10] [-4.48759053e-09 5.43184441e-09 7.90332128e-10] [ 7.90332128e-10 -5.43184441e-09 4.48759053e-09] [-7.90332128e-10 5.43184441e-09 4.48759053e-09] [-7.90332128e-10 -5.43184441e-09 -4.48759053e-09] [ 7.90332128e-10 5.43184441e-09 -4.48759053e-09] [ 4.48759053e-09 7.90332128e-10 -5.43184441e-09] [ 4.48759053e-09 -7.90332128e-10 5.43184441e-09] [-4.48759053e-09 -7.90332128e-10 -5.43184441e-09] [-4.48759053e-09 7.90332128e-10 5.43184441e-09] [-5.43184441e-09 4.48759053e-09 7.90332128e-10] [ 5.43184441e-09 4.48759053e-09 -7.90332128e-10] [-5.43184441e-09 -4.48759053e-09 -7.90332128e-10] [ 5.43184441e-09 -4.48759053e-09 7.90332128e-10] [-5.43184441e-09 7.90332128e-10 4.48759053e-09] [ 5.43184441e-09 -7.90332128e-10 4.48759053e-09] [-5.43184441e-09 -7.90332128e-10 -4.48759053e-09] [ 5.43184441e-09 7.90332128e-10 -4.48759053e-09] [ 7.90332128e-10 4.48759053e-09 -5.43184441e-09] [-7.90332128e-10 4.48759053e-09 5.43184441e-09] [-7.90332128e-10 -4.48759053e-09 -5.43184441e-09] [ 7.90332128e-10 -4.48759053e-09 5.43184441e-09] [ 4.48759053e-09 -5.43184441e-09 7.90332128e-10] [ 4.48759053e-09 5.43184441e-09 -7.90332128e-10] [-4.48759053e-09 -5.43184441e-09 -7.90332128e-10] [-4.48759053e-09 5.43184441e-09 7.90332128e-10]] stress = [-7.26533770e-11 -7.26533770e-11 -7.26533770e-11 -4.73962150e-27 1.59969962e-34 6.43282052e-51] energy per atom = -2.8516996925426663 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0