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_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== 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 16:30:13 -309.110591 0.356561 BFGS: 1 16:30:13 -309.190991 0.299784 BFGS: 2 16:30:13 -309.349478 0.210590 BFGS: 3 16:30:13 -309.355542 0.207085 BFGS: 4 16:30:13 -309.366538 0.195780 BFGS: 5 16:30:13 -309.370767 0.189938 BFGS: 6 16:30:13 -309.382039 0.170608 BFGS: 7 16:30:13 -309.389330 0.156400 BFGS: 8 16:30:13 -309.399264 0.136116 BFGS: 9 16:30:13 -309.411124 0.121299 BFGS: 10 16:30:13 -309.424722 0.113362 BFGS: 11 16:30:13 -309.438224 0.108391 BFGS: 12 16:30:13 -309.449998 0.098439 BFGS: 13 16:30:13 -309.456806 0.084345 BFGS: 14 16:30:13 -309.458102 0.044950 BFGS: 15 16:30:13 -309.458655 0.021001 BFGS: 16 16:30:13 -309.458758 0.010849 BFGS: 17 16:30:13 -309.458846 0.009309 BFGS: 18 16:30:13 -309.458879 0.009767 BFGS: 19 16:30:13 -309.458893 0.010284 BFGS: 20 16:30:13 -309.458897 0.010350 BFGS: 21 16:30:14 -309.458903 0.010211 BFGS: 22 16:30:14 -309.458914 0.009751 BFGS: 23 16:30:14 -309.458939 0.008573 BFGS: 24 16:30:14 -309.458986 0.007622 BFGS: 25 16:30:14 -309.459051 0.007981 BFGS: 26 16:30:14 -309.459097 0.004802 BFGS: 27 16:30:14 -309.459109 0.001360 BFGS: 28 16:30:14 -309.459111 0.000422 BFGS: 29 16:30:14 -309.459111 0.000295 BFGS: 30 16:30:14 -309.459111 0.000168 BFGS: 31 16:30:14 -309.459111 0.000076 BFGS: 32 16:30:14 -309.459111 0.000060 BFGS: 33 16:30:14 -309.459111 0.000027 BFGS: 34 16:30:14 -309.459111 0.000008 BFGS: 35 16:30:14 -309.459111 0.000003 BFGS: 36 16:30:14 -309.459111 0.000001 BFGS: 37 16:30:14 -309.459111 0.000000 BFGS: 38 16:30:14 -309.459111 0.000000 BFGS: 39 16:30:14 -309.459111 0.000000 BFGS: 40 16:30:14 -309.459111 0.000000 BFGS: 41 16:30:14 -309.459111 0.000000 BFGS: 42 16:30:14 -309.459111 0.000000 BFGS: 43 16:30:14 -309.459111 0.000000 Minimization converged after 43 steps. Maximum force component: 5.373596671798264e-09 eV/Angstrom Maximum stress component: 2.941743136032804e-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 = [[0.00000000e+00 1.52472050e-35 3.17159791e-01] [2.65029553e-35 0.00000000e+00 8.17159791e-01] [3.45621513e-35 2.02748194e-36 6.82840209e-01] [0.00000000e+00 2.34894961e-35 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([[10.355172235039865, 6.166883349783458e-19, 1.1859902383944407e-38], [-5.177586117519932, 8.9678422161078, 2.56932818982308e-38], [8.512425520700098e-37, 9.270254931322611e-37, 16.966770070088533]]) forces = [[-1.53164823e-30 8.84297516e-31 -5.37359667e-09] [ 1.02109882e-30 -5.89531677e-31 -5.37359667e-09] [ 1.87201450e-30 -8.84297516e-31 5.37359667e-09] [-8.50915682e-31 2.94765839e-31 5.37359667e-09] [-9.63172692e-47 -2.94765839e-31 -2.02241815e-09] [-1.70183136e-31 2.94765839e-31 -2.02241815e-09] [-1.70183136e-31 1.10490165e-46 2.02241815e-09] [ 5.10549409e-31 1.10530705e-46 2.02241815e-09] [ 1.13267307e-25 3.55511017e-09 -2.78842117e-31] [-3.07881572e-09 -1.77755508e-09 6.27394762e-31] [ 3.07881572e-09 -1.77755508e-09 -1.39421058e-31] [-1.13267307e-25 -3.55511017e-09 -1.25363577e-47] [ 3.07881572e-09 1.77755508e-09 9.79438322e-48] [-3.07881572e-09 1.77755508e-09 2.74197443e-48] [ 1.21883570e-25 -5.17766946e-10 4.35690807e-32] [ 4.48399329e-10 2.58883473e-10 -2.17845404e-31] [-4.48399329e-10 2.58883473e-10 1.30707242e-31] [-1.55342937e-25 5.17766946e-10 1.82579760e-48] [-4.48399329e-10 -2.58883473e-10 -1.42645591e-48] [ 4.48399329e-10 -2.58883473e-10 -3.99341698e-49] [ 2.31692955e-25 1.71123555e-09 -9.54749835e-10] [-1.48197346e-09 -8.55617775e-10 -9.54749835e-10] [ 1.48197346e-09 -8.55617775e-10 -9.54749835e-10] [-2.31692955e-25 -1.71123555e-09 -9.54749835e-10] [ 1.48197346e-09 8.55617775e-10 -9.54749835e-10] [-1.48197346e-09 8.55617775e-10 -9.54749835e-10] [ 1.48197346e-09 8.55617775e-10 9.54749835e-10] [-4.38488109e-25 -1.71123555e-09 9.54749835e-10] [-1.48197346e-09 8.55617775e-10 9.54749835e-10] [-1.48197346e-09 -8.55617775e-10 9.54749835e-10] [ 4.38488109e-25 1.71123555e-09 9.54749835e-10] [ 1.48197346e-09 -8.55617775e-10 9.54749835e-10] [ 3.40188847e-25 -2.31687755e-09 -4.49407297e-09] [ 2.00647482e-09 1.15843878e-09 -4.49407297e-09] [-2.00647482e-09 1.15843878e-09 -4.49407297e-09] [-3.40188847e-25 2.31687755e-09 -4.49407297e-09] [-2.00647482e-09 -1.15843878e-09 -4.49407297e-09] [ 2.00647482e-09 -1.15843878e-09 -4.49407297e-09] [-2.00647482e-09 -1.15843878e-09 4.49407297e-09] [-6.07863775e-25 2.31687755e-09 4.49407297e-09] [ 2.00647482e-09 -1.15843878e-09 4.49407297e-09] [ 2.00647482e-09 1.15843878e-09 4.49407297e-09] [ 3.40188847e-25 -2.31687755e-09 4.49407297e-09] [-2.00647482e-09 1.15843878e-09 4.49407297e-09] [-2.19098653e-09 -8.78958508e-10 8.85721516e-10] [ 1.85669366e-09 -1.45797074e-09 8.85721516e-10] [ 3.34292870e-10 2.33692925e-09 8.85721516e-10] [ 2.19098653e-09 8.78958508e-10 8.85721516e-10] [-1.85669366e-09 1.45797074e-09 8.85721516e-10] [-3.34292870e-10 -2.33692925e-09 8.85721516e-10] [ 3.34292870e-10 -2.33692925e-09 -8.85721516e-10] [-2.19098653e-09 8.78958508e-10 -8.85721516e-10] [ 1.85669366e-09 1.45797074e-09 -8.85721516e-10] [-3.34292870e-10 2.33692925e-09 -8.85721516e-10] [ 2.19098653e-09 -8.78958508e-10 -8.85721516e-10] [-1.85669366e-09 -1.45797074e-09 -8.85721516e-10] [ 2.19098653e-09 8.78958508e-10 -8.85721516e-10] [-1.85669366e-09 1.45797074e-09 -8.85721516e-10] [-3.34292870e-10 -2.33692925e-09 -8.85721516e-10] [-2.19098653e-09 -8.78958508e-10 -8.85721516e-10] [ 1.85669366e-09 -1.45797074e-09 -8.85721516e-10] [ 3.34292870e-10 2.33692925e-09 -8.85721516e-10] [-3.34292870e-10 2.33692925e-09 8.85721516e-10] [ 2.19098653e-09 -8.78958508e-10 8.85721516e-10] [-1.85669366e-09 -1.45797074e-09 8.85721516e-10] [ 3.34292870e-10 -2.33692925e-09 8.85721516e-10] [-2.19098653e-09 8.78958508e-10 8.85721516e-10] [ 1.85669366e-09 1.45797074e-09 8.85721516e-10]] stress = [ 2.03969163e-11 2.03969163e-11 -2.94174314e-11 2.11758530e-47 6.69600478e-48 8.03714926e-28] energy per atom = -4.550869273543821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0