element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 09:36:07 -96.008117 1.273565 BFGS: 1 09:36:08 -96.145721 1.270242 BFGS: 2 09:36:08 -96.495759 1.247830 BFGS: 3 09:36:08 -96.852272 1.208528 BFGS: 4 09:36:08 -97.258466 1.152863 BFGS: 5 09:36:08 -97.760799 1.337392 BFGS: 6 09:36:08 -98.412620 1.643546 BFGS: 7 09:36:08 -99.142031 1.863967 BFGS: 8 09:36:08 -99.882042 1.894171 BFGS: 9 09:36:08 -100.563639 1.659793 BFGS: 10 09:36:08 -101.098946 1.120728 BFGS: 11 09:36:08 -101.392302 0.333792 BFGS: 12 09:36:08 -101.425924 0.439963 BFGS: 13 09:36:09 -101.435011 0.409716 BFGS: 14 09:36:09 -101.454649 0.322854 BFGS: 15 09:36:09 -101.461285 0.296793 BFGS: 16 09:36:09 -101.475937 0.245818 BFGS: 17 09:36:09 -101.486369 0.206427 BFGS: 18 09:36:09 -101.493115 0.182291 BFGS: 19 09:36:09 -101.498724 0.159744 BFGS: 20 09:36:09 -101.502586 0.138132 BFGS: 21 09:36:09 -101.505810 0.115641 BFGS: 22 09:36:09 -101.509538 0.097543 BFGS: 23 09:36:09 -101.514117 0.094136 BFGS: 24 09:36:09 -101.518422 0.112340 BFGS: 25 09:36:09 -101.521412 0.129709 BFGS: 26 09:36:09 -101.523921 0.140176 BFGS: 27 09:36:09 -101.527794 0.145633 BFGS: 28 09:36:09 -101.534622 0.142208 BFGS: 29 09:36:09 -101.541844 0.146709 BFGS: 30 09:36:09 -101.549565 0.148100 BFGS: 31 09:36:09 -101.557336 0.133621 BFGS: 32 09:36:09 -101.564301 0.102585 BFGS: 33 09:36:09 -101.569081 0.051088 BFGS: 34 09:36:09 -101.569990 0.011776 BFGS: 35 09:36:09 -101.570052 0.003590 BFGS: 36 09:36:09 -101.570065 0.000195 BFGS: 37 09:36:09 -101.570065 0.000023 BFGS: 38 09:36:09 -101.570065 0.000004 BFGS: 39 09:36:09 -101.570065 0.000002 BFGS: 40 09:36:09 -101.570065 0.000000 BFGS: 41 09:36:09 -101.570065 0.000000 BFGS: 42 09:36:09 -101.570065 0.000000 Minimization converged after 42 steps. Maximum force component: 3.757721558814551e-09 eV/Angstrom Maximum stress component: 3.0935959054236125e-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'] basis = [[0. 0. 0.19464888] [0.66666667 0.33333333 0.52798222] [0.33333333 0.66666667 0.86131555] [1. 1. 0.80535112] [0.66666667 0.33333333 0.13868445] [0.33333333 0.66666667 0.47201778] [0.73154963 0.76845037 0.26845037] [0.23154963 0.96309926 0.26845037] [0.03690074 0.26845037 0.26845037] [0.39821629 0.10178371 0.60178371] [0.89821629 0.29643259 0.60178371] [0.70356741 0.60178371 0.60178371] [0.06488296 0.43511704 0.93511704] [0.56488296 0.62976592 0.93511704] [0.37023408 0.93511704 0.93511704] [0.26845037 0.23154963 0.73154963] [0.76845037 0.03690074 0.73154963] [0.96309926 0.73154963 0.73154963] [0.93511704 0.56488296 0.06488296] [0.43511704 0.37023408 0.06488296] [0.62976592 0.06488296 0.06488296] [0.60178371 0.89821629 0.39821629] [0.10178371 0.70356741 0.39821629] [0.29643259 0.39821629 0.39821629]] cellpar = Cell([[9.572465471391618, -1.5415342184238325e-13, 5.877478978260865e-17], [-4.786232735695676, 8.289998275074597, 2.163595158146787e-17], [3.438797483349846e-17, 4.817029825906278e-15, 5.861913996299903]]) forces = [[-3.06922165e-27 -4.30049705e-25 -5.23333350e-10] [-3.06942157e-27 -4.30049722e-25 -5.23333350e-10] [-3.06942157e-27 -4.30048995e-25 -5.23333350e-10] [ 3.06900205e-27 4.30049722e-25 5.23333350e-10] [ 3.06837278e-27 4.30049722e-25 5.23333350e-10] [ 3.06826790e-27 4.30049904e-25 5.23333350e-10] [ 3.37406391e-09 1.67139299e-09 -7.98033591e-10] [-3.13450075e-09 2.08632857e-09 -7.98033591e-10] [-2.39563168e-10 -3.75772156e-09 -7.98033591e-10] [ 3.37406391e-09 1.67139299e-09 -7.98033591e-10] [-3.13450075e-09 2.08632857e-09 -7.98033591e-10] [-2.39563168e-10 -3.75772156e-09 -7.98033591e-10] [ 3.37406391e-09 1.67139299e-09 -7.98033591e-10] [-3.13450075e-09 2.08632857e-09 -7.98033591e-10] [-2.39563168e-10 -3.75772156e-09 -7.98033591e-10] [-3.37406391e-09 -1.67139299e-09 7.98033591e-10] [ 3.13450075e-09 -2.08632857e-09 7.98033591e-10] [ 2.39563168e-10 3.75772156e-09 7.98033591e-10] [-3.37406391e-09 -1.67139299e-09 7.98033591e-10] [ 3.13450075e-09 -2.08632857e-09 7.98033591e-10] [ 2.39563168e-10 3.75772156e-09 7.98033591e-10] [-3.37406391e-09 -1.67139299e-09 7.98033591e-10] [ 3.13450075e-09 -2.08632857e-09 7.98033591e-10] [ 2.39563168e-10 3.75772156e-09 7.98033591e-10]] stress = [1.39107219e-11 1.39107219e-11 3.09359591e-11 4.68984265e-27 5.37887548e-27 8.62290460e-27] energy per atom = -4.2320860440673345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.