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_2012GGA_Si__MO_040570764911_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 17:21:52 -219.197006 1.295078 BFGS: 1 17:21:53 -220.018152 0.544579 BFGS: 2 17:21:54 -220.238286 0.261686 BFGS: 3 17:21:55 -220.265791 0.247668 BFGS: 4 17:21:55 -220.313924 0.226540 BFGS: 5 17:21:56 -220.345005 0.217189 BFGS: 6 17:21:56 -220.364358 0.216133 BFGS: 7 17:21:57 -220.375351 0.217994 BFGS: 8 17:21:58 -220.385749 0.217954 BFGS: 9 17:21:59 -220.398923 0.212568 BFGS: 10 17:21:59 -220.416676 0.198530 BFGS: 11 17:22:00 -220.438216 0.177137 BFGS: 12 17:22:00 -220.460022 0.166270 BFGS: 13 17:22:01 -220.481849 0.172076 BFGS: 14 17:22:02 -220.502142 0.160421 BFGS: 15 17:22:02 -220.519132 0.130352 BFGS: 16 17:22:02 -220.531375 0.078210 BFGS: 17 17:22:03 -220.537420 0.069088 BFGS: 18 17:22:03 -220.542397 0.065385 BFGS: 19 17:22:03 -220.548287 0.073628 BFGS: 20 17:22:04 -220.554572 0.107375 BFGS: 21 17:22:05 -220.564021 0.127209 BFGS: 22 17:22:06 -220.576714 0.119931 BFGS: 23 17:22:06 -220.587547 0.100800 BFGS: 24 17:22:07 -220.596502 0.057533 BFGS: 25 17:22:07 -220.600266 0.021298 BFGS: 26 17:22:07 -220.600617 0.008019 BFGS: 27 17:22:08 -220.600679 0.001907 BFGS: 28 17:22:08 -220.600682 0.001004 BFGS: 29 17:22:09 -220.600683 0.000727 BFGS: 30 17:22:10 -220.600683 0.000425 BFGS: 31 17:22:10 -220.600683 0.000097 BFGS: 32 17:22:11 -220.600683 0.000025 BFGS: 33 17:22:11 -220.600683 0.000009 BFGS: 34 17:22:12 -220.600683 0.000001 BFGS: 35 17:22:12 -220.600683 0.000000 BFGS: 36 17:22:13 -220.600683 0.000000 BFGS: 37 17:22:13 -220.600683 0.000000 Minimization converged after 37 steps. Maximum force component: 4.652679165551013e-09 eV/Angstrom Maximum stress component: 1.3774281574644272e-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 ] [0.10754468 0.10754468 0.10754468] [0.89245532 0.89245532 0.10754468] [0.89245532 0.10754468 0.89245532] [0.10754468 0.89245532 0.89245532] [0.60754468 0.60754468 0.60754468] [0.39245532 0.39245532 0.60754468] [0.39245532 0.60754468 0.39245532] [0.60754468 0.39245532 0.39245532] [0.06786494 0.06786494 0.28877718] [0.93213506 0.93213506 0.28877718] [0.93213506 0.06786494 0.71122282] [0.06786494 0.93213506 0.71122282] [0.28877718 0.06786494 0.06786494] [0.28877718 0.93213506 0.93213506] [0.71122282 0.93213506 0.06786494] [0.71122282 0.06786494 0.93213506] [0.06786494 0.28877718 0.06786494] [0.93213506 0.28877718 0.93213506] [0.06786494 0.71122282 0.93213506] [0.93213506 0.71122282 0.06786494] [0.56786494 0.56786494 0.78877718] [0.43213506 0.43213506 0.78877718] [0.43213506 0.56786494 0.21122282] [0.56786494 0.43213506 0.21122282] [0.78877718 0.56786494 0.56786494] [0.78877718 0.43213506 0.43213506] [0.21122282 0.43213506 0.56786494] [0.21122282 0.56786494 0.43213506] [0.56786494 0.78877718 0.56786494] [0.43213506 0.78877718 0.43213506] [0.56786494 0.21122282 0.43213506] [0.43213506 0.21122282 0.56786494] [0.52211361 0.86623641 0.73558894] [0.47788639 0.13376359 0.73558894] [0.47788639 0.86623641 0.26441106] [0.52211361 0.13376359 0.26441106] [0.73558894 0.52211361 0.86623641] [0.73558894 0.47788639 0.13376359] [0.26441106 0.47788639 0.86623641] [0.26441106 0.52211361 0.13376359] [0.86623641 0.73558894 0.52211361] [0.13376359 0.73558894 0.47788639] [0.86623641 0.26441106 0.47788639] [0.13376359 0.26441106 0.52211361] [0.86623641 0.52211361 0.73558894] [0.13376359 0.47788639 0.73558894] [0.86623641 0.47788639 0.26441106] [0.13376359 0.52211361 0.26441106] [0.52211361 0.73558894 0.86623641] [0.47788639 0.73558894 0.13376359] [0.47788639 0.26441106 0.86623641] [0.52211361 0.26441106 0.13376359] [0.73558894 0.86623641 0.52211361] [0.73558894 0.13376359 0.47788639] [0.26441106 0.86623641 0.47788639] [0.26441106 0.13376359 0.52211361] [0.02211361 0.36623641 0.23558894] [0.97788639 0.63376359 0.23558894] [0.97788639 0.36623641 0.76441106] [0.02211361 0.63376359 0.76441106] [0.23558894 0.02211361 0.36623641] [0.23558894 0.97788639 0.63376359] [0.76441106 0.97788639 0.36623641] [0.76441106 0.02211361 0.63376359] [0.36623641 0.23558894 0.02211361] [0.63376359 0.23558894 0.97788639] [0.36623641 0.76441106 0.97788639] [0.63376359 0.76441106 0.02211361] [0.36623641 0.02211361 0.23558894] [0.63376359 0.97788639 0.23558894] [0.36623641 0.97788639 0.76441106] [0.63376359 0.02211361 0.76441106] [0.02211361 0.23558894 0.36623641] [0.97788639 0.23558894 0.63376359] [0.97788639 0.76441106 0.36623641] [0.02211361 0.76441106 0.63376359] [0.23558894 0.36623641 0.02211361] [0.23558894 0.63376359 0.97788639] [0.76441106 0.36623641 0.97788639] [0.76441106 0.63376359 0.02211361]] cellpar = Cell([[12.594873720195096, -2.9770894985709673e-33, -3.861025369832755e-33], [1.758162392286621e-32, 12.594873720195096, -7.317888313603678e-19], [3.986458866340043e-33, -7.317888313601743e-19, 12.594873720195096]]) forces = [[ 1.03495870e-31 1.03495870e-31 1.03495870e-31] [ 4.13983479e-31 4.13983479e-31 4.13983479e-31] [-2.57675895e-09 -2.57675895e-09 -2.57675895e-09] [ 2.57675895e-09 2.57675895e-09 -2.57675895e-09] [ 2.57675895e-09 -2.57675895e-09 2.57675895e-09] [-2.57675895e-09 2.57675895e-09 2.57675895e-09] [-2.57675895e-09 -2.57675895e-09 -2.57675895e-09] [ 2.57675895e-09 2.57675895e-09 -2.57675895e-09] [ 2.57675895e-09 -2.57675895e-09 2.57675895e-09] [-2.57675895e-09 2.57675895e-09 2.57675895e-09] [ 1.97534109e-10 1.97534109e-10 2.48530696e-09] [-1.97534109e-10 -1.97534109e-10 2.48530696e-09] [-1.97534109e-10 1.97534109e-10 -2.48530696e-09] [ 1.97534109e-10 -1.97534109e-10 -2.48530696e-09] [ 2.48530696e-09 1.97534109e-10 1.97534109e-10] [ 2.48530696e-09 -1.97534109e-10 -1.97534109e-10] [-2.48530696e-09 -1.97534109e-10 1.97534109e-10] [-2.48530696e-09 1.97534109e-10 -1.97534109e-10] [ 1.97534109e-10 2.48530696e-09 1.97534109e-10] [-1.97534109e-10 2.48530696e-09 -1.97534109e-10] [ 1.97534109e-10 -2.48530696e-09 -1.97534109e-10] [-1.97534109e-10 -2.48530696e-09 1.97534109e-10] [ 1.97534109e-10 1.97534109e-10 2.48530696e-09] [-1.97534109e-10 -1.97534109e-10 2.48530696e-09] [-1.97534109e-10 1.97534109e-10 -2.48530696e-09] [ 1.97534109e-10 -1.97534109e-10 -2.48530696e-09] [ 2.48530696e-09 1.97534109e-10 1.97534109e-10] [ 2.48530696e-09 -1.97534109e-10 -1.97534109e-10] [-2.48530696e-09 -1.97534109e-10 1.97534109e-10] [-2.48530696e-09 1.97534109e-10 -1.97534109e-10] [ 1.97534109e-10 2.48530696e-09 1.97534109e-10] [-1.97534109e-10 2.48530696e-09 -1.97534109e-10] [ 1.97534109e-10 -2.48530696e-09 -1.97534109e-10] [-1.97534109e-10 -2.48530696e-09 1.97534109e-10] [ 2.44761238e-09 -4.65267917e-09 -2.14275242e-09] [-2.44761238e-09 4.65267917e-09 -2.14275242e-09] [-2.44761238e-09 -4.65267917e-09 2.14275242e-09] [ 2.44761238e-09 4.65267917e-09 2.14275242e-09] [-2.14275242e-09 2.44761238e-09 -4.65267917e-09] [-2.14275242e-09 -2.44761238e-09 4.65267917e-09] [ 2.14275242e-09 -2.44761238e-09 -4.65267917e-09] [ 2.14275242e-09 2.44761238e-09 4.65267917e-09] [-4.65267917e-09 -2.14275242e-09 2.44761238e-09] [ 4.65267917e-09 -2.14275242e-09 -2.44761238e-09] [-4.65267917e-09 2.14275242e-09 -2.44761238e-09] [ 4.65267917e-09 2.14275242e-09 2.44761238e-09] [-4.65267917e-09 2.44761238e-09 -2.14275242e-09] [ 4.65267917e-09 -2.44761238e-09 -2.14275242e-09] [-4.65267917e-09 -2.44761238e-09 2.14275242e-09] [ 4.65267917e-09 2.44761238e-09 2.14275242e-09] [ 2.44761238e-09 -2.14275242e-09 -4.65267917e-09] [-2.44761238e-09 -2.14275242e-09 4.65267917e-09] [-2.44761238e-09 2.14275242e-09 -4.65267917e-09] [ 2.44761238e-09 2.14275242e-09 4.65267917e-09] [-2.14275242e-09 -4.65267917e-09 2.44761238e-09] [-2.14275242e-09 4.65267917e-09 -2.44761238e-09] [ 2.14275242e-09 -4.65267917e-09 -2.44761238e-09] [ 2.14275242e-09 4.65267917e-09 2.44761238e-09] [ 2.44761238e-09 -4.65267917e-09 -2.14275242e-09] [-2.44761238e-09 4.65267917e-09 -2.14275242e-09] [-2.44761238e-09 -4.65267917e-09 2.14275242e-09] [ 2.44761238e-09 4.65267917e-09 2.14275242e-09] [-2.14275242e-09 2.44761238e-09 -4.65267917e-09] [-2.14275242e-09 -2.44761238e-09 4.65267917e-09] [ 2.14275242e-09 -2.44761238e-09 -4.65267917e-09] [ 2.14275242e-09 2.44761238e-09 4.65267917e-09] [-4.65267917e-09 -2.14275242e-09 2.44761238e-09] [ 4.65267917e-09 -2.14275242e-09 -2.44761238e-09] [-4.65267917e-09 2.14275242e-09 -2.44761238e-09] [ 4.65267917e-09 2.14275242e-09 2.44761238e-09] [-4.65267917e-09 2.44761238e-09 -2.14275242e-09] [ 4.65267917e-09 -2.44761238e-09 -2.14275242e-09] [-4.65267917e-09 -2.44761238e-09 2.14275242e-09] [ 4.65267917e-09 2.44761238e-09 2.14275242e-09] [ 2.44761238e-09 -2.14275242e-09 -4.65267917e-09] [-2.44761238e-09 -2.14275242e-09 4.65267917e-09] [-2.44761238e-09 2.14275242e-09 -4.65267917e-09] [ 2.44761238e-09 2.14275242e-09 4.65267917e-09] [-2.14275242e-09 -4.65267917e-09 2.44761238e-09] [-2.14275242e-09 4.65267917e-09 -2.44761238e-09] [ 2.14275242e-09 -4.65267917e-09 -2.44761238e-09] [ 2.14275242e-09 4.65267917e-09 2.44761238e-09]] stress = [-1.37742816e-11 -1.37742816e-11 -1.37742816e-11 -3.88942524e-29 -4.62696474e-61 -5.29626360e-60] energy per atom = -2.6902522318086004 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0