element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:45:30 -289.509120 0.333951 BFGS: 1 15:45:30 -289.580131 0.283317 BFGS: 2 15:45:31 -289.732278 0.197448 BFGS: 3 15:45:32 -289.737910 0.194338 BFGS: 4 15:45:33 -289.748237 0.184054 BFGS: 5 15:45:34 -289.751910 0.179115 BFGS: 6 15:45:35 -289.762469 0.161371 BFGS: 7 15:45:36 -289.768906 0.148982 BFGS: 8 15:45:36 -289.777535 0.131541 BFGS: 9 15:45:37 -289.787656 0.112164 BFGS: 10 15:45:38 -289.800311 0.107309 BFGS: 11 15:45:39 -289.812902 0.107432 BFGS: 12 15:45:39 -289.824335 0.111309 BFGS: 13 15:45:40 -289.832369 0.105350 BFGS: 14 15:45:41 -289.834244 0.058027 BFGS: 15 15:45:42 -289.835014 0.026462 BFGS: 16 15:45:43 -289.835163 0.013851 BFGS: 17 15:45:43 -289.835256 0.010821 BFGS: 18 15:45:44 -289.835306 0.008851 BFGS: 19 15:45:45 -289.835330 0.009496 BFGS: 20 15:45:45 -289.835337 0.009706 BFGS: 21 15:45:46 -289.835340 0.009654 BFGS: 22 15:45:47 -289.835346 0.009413 BFGS: 23 15:45:48 -289.835360 0.008781 BFGS: 24 15:45:48 -289.835389 0.007338 BFGS: 25 15:45:50 -289.835440 0.007355 BFGS: 26 15:45:50 -289.835500 0.007693 BFGS: 27 15:45:51 -289.835532 0.004084 BFGS: 28 15:45:52 -289.835538 0.000914 BFGS: 29 15:45:53 -289.835539 0.000474 BFGS: 30 15:45:53 -289.835539 0.000302 BFGS: 31 15:45:54 -289.835539 0.000123 BFGS: 32 15:45:55 -289.835539 0.000087 BFGS: 33 15:45:56 -289.835539 0.000064 BFGS: 34 15:45:57 -289.835539 0.000027 BFGS: 35 15:45:57 -289.835539 0.000012 BFGS: 36 15:45:58 -289.835539 0.000004 BFGS: 37 15:45:58 -289.835539 0.000001 BFGS: 38 15:45:58 -289.835539 0.000001 BFGS: 39 15:45:59 -289.835539 0.000000 BFGS: 40 15:45:59 -289.835539 0.000000 BFGS: 41 15:46:00 -289.835539 0.000000 BFGS: 42 15:46:00 -289.835539 0.000000 BFGS: 43 15:46:01 -289.835539 0.000000 Minimization converged after 43 steps. Maximum force component: 6.835443520231134e-09 eV/Angstrom Maximum stress component: 2.8977489508518608e-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'] basis = [[9.78922277e-36 5.12299365e-36 3.17159791e-01] [0.00000000e+00 6.13216502e-35 8.17159791e-01] [0.00000000e+00 0.00000000e+00 6.82840209e-01] [0.00000000e+00 0.00000000e+00 1.82840209e-01] [3.33333333e-01 6.66666667e-01 3.19355020e-01] [6.66666667e-01 3.33333333e-01 8.19355020e-01] [6.66666667e-01 3.33333333e-01 6.80644980e-01] [3.33333333e-01 6.66666667e-01 1.80644980e-01] [5.33940591e-01 6.78811820e-02 2.50000000e-01] [9.32118818e-01 4.66059409e-01 2.50000000e-01] [5.33940591e-01 4.66059409e-01 2.50000000e-01] [4.66059409e-01 9.32118818e-01 7.50000000e-01] [6.78811820e-02 5.33940591e-01 7.50000000e-01] [4.66059409e-01 5.33940591e-01 7.50000000e-01] [7.98505714e-01 5.97011428e-01 2.50000000e-01] [4.02988572e-01 2.01494286e-01 2.50000000e-01] [7.98505714e-01 2.01494286e-01 2.50000000e-01] [2.01494286e-01 4.02988572e-01 7.50000000e-01] [5.97011428e-01 7.98505714e-01 7.50000000e-01] [2.01494286e-01 7.98505714e-01 7.50000000e-01] [5.42786793e-01 8.55735853e-02 6.35329857e-01] [9.14426415e-01 4.57213207e-01 6.35329857e-01] [5.42786793e-01 4.57213207e-01 6.35329857e-01] [4.57213207e-01 9.14426415e-01 1.35329857e-01] [8.55735853e-02 5.42786793e-01 1.35329857e-01] [4.57213207e-01 5.42786793e-01 1.35329857e-01] [8.55735853e-02 5.42786793e-01 3.64670143e-01] [4.57213207e-01 9.14426415e-01 3.64670143e-01] [4.57213207e-01 5.42786793e-01 3.64670143e-01] [9.14426415e-01 4.57213207e-01 8.64670143e-01] [5.42786793e-01 8.55735853e-02 8.64670143e-01] [5.42786793e-01 4.57213207e-01 8.64670143e-01] [8.77706086e-01 7.55412171e-01 1.39812675e-01] [2.44587829e-01 1.22293914e-01 1.39812675e-01] [8.77706086e-01 1.22293914e-01 1.39812675e-01] [1.22293914e-01 2.44587829e-01 6.39812675e-01] [7.55412171e-01 8.77706086e-01 6.39812675e-01] [1.22293914e-01 8.77706086e-01 6.39812675e-01] [7.55412171e-01 8.77706086e-01 8.60187325e-01] [1.22293914e-01 2.44587829e-01 8.60187325e-01] [1.22293914e-01 8.77706086e-01 8.60187325e-01] [2.44587829e-01 1.22293914e-01 3.60187325e-01] [8.77706086e-01 7.55412171e-01 3.60187325e-01] [8.77706086e-01 1.22293914e-01 3.60187325e-01] [2.79215665e-01 9.51254622e-01 6.53254620e-02] [4.87453780e-02 3.27961043e-01 6.53254620e-02] [6.72038957e-01 7.20784335e-01 6.53254620e-02] [7.20784335e-01 4.87453780e-02 5.65325462e-01] [9.51254622e-01 6.72038957e-01 5.65325462e-01] [3.27961043e-01 2.79215665e-01 5.65325462e-01] [9.51254622e-01 2.79215665e-01 9.34674538e-01] [3.27961043e-01 4.87453780e-02 9.34674538e-01] [7.20784335e-01 6.72038957e-01 9.34674538e-01] [4.87453780e-02 7.20784335e-01 4.34674538e-01] [6.72038957e-01 9.51254622e-01 4.34674538e-01] [2.79215665e-01 3.27961043e-01 4.34674538e-01] [7.20784335e-01 4.87453780e-02 9.34674538e-01] [9.51254622e-01 6.72038957e-01 9.34674538e-01] [3.27961043e-01 2.79215665e-01 9.34674538e-01] [2.79215665e-01 9.51254622e-01 4.34674538e-01] [4.87453780e-02 3.27961043e-01 4.34674538e-01] [6.72038957e-01 7.20784335e-01 4.34674538e-01] [4.87453780e-02 7.20784335e-01 6.53254620e-02] [6.72038957e-01 9.51254622e-01 6.53254620e-02] [2.79215665e-01 3.27961043e-01 6.53254620e-02] [9.51254622e-01 2.79215665e-01 5.65325462e-01] [3.27961043e-01 4.87453780e-02 5.65325462e-01] [7.20784335e-01 6.72038957e-01 5.65325462e-01]] cellpar = Cell([[10.355172234907144, 9.698799536434688e-18, 2.7496065808135277e-38], [-5.177586117453572, 8.967842215992862, 1.8573904868620424e-37], [-1.3841539673810166e-36, -3.6182039656742177e-36, 16.966770071227355]]) forces = [[-7.65824113e-31 4.42148758e-31 -5.64323793e-09] [ 6.80732545e-31 -5.89531677e-31 -5.64323793e-09] [ 1.36146509e-30 -2.94765839e-31 5.64323793e-09] [-8.08369897e-31 2.21074379e-31 5.64323793e-09] [-3.40366273e-31 5.89531677e-31 1.55411237e-09] [-1.26784933e-46 -3.31418150e-46 1.55411237e-09] [ 1.26784933e-46 3.31418150e-46 -1.55411237e-09] [-6.80732545e-31 3.30780567e-46 -1.55411237e-09] [-1.65810637e-26 3.87320984e-09 -1.39421058e-31] [-3.35429811e-09 -1.93660492e-09 1.39421058e-31] [ 3.35429811e-09 -1.93660492e-09 -3.41725614e-47] [ 1.65810637e-26 -3.87320984e-09 -2.78842117e-31] [ 3.35429811e-09 1.93660492e-09 5.19858821e-47] [-3.35429811e-09 1.93660492e-09 -2.78842117e-31] [ 1.01876599e-25 -2.52664460e-09 -4.53118439e-31] [ 2.18813841e-09 1.26332230e-09 6.97105292e-32] [-2.18813841e-09 1.26332230e-09 -3.48552646e-31] [-1.01876599e-25 2.52664460e-09 5.62044854e-47] [-2.18813841e-09 -1.26332230e-09 -3.39124017e-47] [ 2.18813841e-09 -1.26332230e-09 -2.78842117e-31] [-3.66401960e-25 1.74045041e-09 -1.91068786e-09] [-1.50727427e-09 -8.70225203e-10 -1.91068786e-09] [ 1.50727427e-09 -8.70225203e-10 -1.91068786e-09] [-4.48700739e-25 -1.74045041e-09 -1.91068786e-09] [ 1.50727427e-09 8.70225203e-10 -1.91068786e-09] [-1.50727427e-09 8.70225203e-10 -1.91068786e-09] [ 1.50727427e-09 8.70225203e-10 1.91068786e-09] [ 2.32564496e-25 -1.74045041e-09 1.91068786e-09] [-1.50727427e-09 8.70225203e-10 1.91068786e-09] [-1.50727427e-09 -8.70225203e-10 1.91068786e-09] [ 1.81025811e-25 1.74045041e-09 1.91068786e-09] [ 1.50727427e-09 -8.70225203e-10 1.91068786e-09] [ 9.93890265e-26 -2.00144779e-09 -6.83544352e-09] [ 1.73330463e-09 1.00072390e-09 -6.83544352e-09] [-1.73330463e-09 1.00072390e-09 -6.83544352e-09] [ 3.14201280e-25 2.00144779e-09 -6.83544352e-09] [-1.73330463e-09 -1.00072390e-09 -6.83544352e-09] [ 1.73330463e-09 -1.00072390e-09 -6.83544352e-09] [-1.73330463e-09 -1.00072390e-09 6.83544352e-09] [-3.67063955e-25 2.00144779e-09 6.83544352e-09] [ 1.73330463e-09 -1.00072390e-09 6.83544352e-09] [ 1.73330463e-09 1.00072390e-09 6.83544352e-09] [-4.48038744e-25 -2.00144779e-09 6.83544352e-09] [-1.73330463e-09 1.00072390e-09 6.83544352e-09] [-1.42006031e-09 -4.41854993e-10 3.33297925e-09] [ 1.09268780e-09 -1.00888080e-09 3.33297925e-09] [ 3.27372504e-10 1.45073580e-09 3.33297925e-09] [ 1.42006031e-09 4.41854993e-10 3.33297925e-09] [-1.09268780e-09 1.00888080e-09 3.33297925e-09] [-3.27372504e-10 -1.45073580e-09 3.33297925e-09] [ 3.27372504e-10 -1.45073580e-09 -3.33297925e-09] [-1.42006031e-09 4.41854993e-10 -3.33297925e-09] [ 1.09268780e-09 1.00888080e-09 -3.33297925e-09] [-3.27372504e-10 1.45073580e-09 -3.33297925e-09] [ 1.42006031e-09 -4.41854993e-10 -3.33297925e-09] [-1.09268780e-09 -1.00888080e-09 -3.33297925e-09] [ 1.42006031e-09 4.41854993e-10 -3.33297925e-09] [-1.09268780e-09 1.00888080e-09 -3.33297925e-09] [-3.27372504e-10 -1.45073580e-09 -3.33297925e-09] [-1.42006031e-09 -4.41854993e-10 -3.33297925e-09] [ 1.09268780e-09 -1.00888080e-09 -3.33297925e-09] [ 3.27372504e-10 1.45073580e-09 -3.33297925e-09] [-3.27372504e-10 1.45073580e-09 3.33297925e-09] [ 1.42006031e-09 -4.41854993e-10 3.33297925e-09] [-1.09268780e-09 -1.00888080e-09 3.33297925e-09] [ 3.27372504e-10 -1.45073580e-09 3.33297925e-09] [-1.42006031e-09 4.41854993e-10 3.33297925e-09] [ 1.09268780e-09 1.00888080e-09 3.33297925e-09]] stress = [2.28604160e-11 2.28604160e-11 2.89774895e-11 4.05045052e-35 9.31751015e-48 1.06481943e-27] energy per atom = -4.26228733698765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0