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 14:45:27 -309.110591 0.356561 BFGS: 1 14:45:27 -309.190991 0.299784 BFGS: 2 14:45:27 -309.349478 0.210590 BFGS: 3 14:45:27 -309.355542 0.207085 BFGS: 4 14:45:27 -309.366538 0.195780 BFGS: 5 14:45:27 -309.370767 0.189938 BFGS: 6 14:45:27 -309.382039 0.170608 BFGS: 7 14:45:27 -309.389330 0.156400 BFGS: 8 14:45:27 -309.399264 0.136116 BFGS: 9 14:45:27 -309.411124 0.121299 BFGS: 10 14:45:27 -309.424722 0.113362 BFGS: 11 14:45:27 -309.438224 0.108391 BFGS: 12 14:45:27 -309.449998 0.098439 BFGS: 13 14:45:27 -309.456806 0.084345 BFGS: 14 14:45:27 -309.458102 0.044950 BFGS: 15 14:45:27 -309.458655 0.021001 BFGS: 16 14:45:27 -309.458758 0.010849 BFGS: 17 14:45:27 -309.458846 0.009309 BFGS: 18 14:45:27 -309.458879 0.009767 BFGS: 19 14:45:27 -309.458893 0.010284 BFGS: 20 14:45:27 -309.458897 0.010350 BFGS: 21 14:45:27 -309.458903 0.010211 BFGS: 22 14:45:27 -309.458914 0.009751 BFGS: 23 14:45:27 -309.458939 0.008573 BFGS: 24 14:45:27 -309.458986 0.007622 BFGS: 25 14:45:27 -309.459051 0.007981 BFGS: 26 14:45:28 -309.459097 0.004802 BFGS: 27 14:45:28 -309.459109 0.001360 BFGS: 28 14:45:28 -309.459111 0.000422 BFGS: 29 14:45:28 -309.459111 0.000295 BFGS: 30 14:45:28 -309.459111 0.000168 BFGS: 31 14:45:28 -309.459111 0.000076 BFGS: 32 14:45:28 -309.459111 0.000060 BFGS: 33 14:45:28 -309.459111 0.000027 BFGS: 34 14:45:28 -309.459111 0.000008 BFGS: 35 14:45:28 -309.459111 0.000003 BFGS: 36 14:45:28 -309.459111 0.000001 BFGS: 37 14:45:28 -309.459111 0.000000 BFGS: 38 14:45:28 -309.459111 0.000000 BFGS: 39 14:45:28 -309.459111 0.000000 BFGS: 40 14:45:28 -309.459111 0.000000 BFGS: 41 14:45:28 -309.459111 0.000000 BFGS: 42 14:45:28 -309.459111 0.000000 BFGS: 43 14:45:28 -309.459111 0.000000 Minimization converged after 43 steps. Maximum force component: 5.373594499924473e-09 eV/Angstrom Maximum stress component: 2.9417671500797974e-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 = [[1.55264843e-35 0.00000000e+00 3.17159791e-01] [0.00000000e+00 3.29241819e-35 8.17159791e-01] [0.00000000e+00 4.58892214e-35 6.82840209e-01] [3.51484098e-35 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([[10.355172235039865, 2.548818136213875e-18, -4.900917517225682e-38], [-5.177586117519932, 8.967842216107798, -1.5081680658893369e-38], [-5.967583754858575e-37, 6.986794915706794e-37, 16.966770070088533]]) forces = [[ 3.40366273e-30 -1.17906335e-30 -5.37359450e-09] [-1.78692293e-30 1.91597795e-30 -5.37359450e-09] [-1.02109882e-30 1.76859503e-30 5.37359450e-09] [ 2.04219764e-30 -1.17906335e-30 5.37359450e-09] [ 3.40366273e-31 5.89531677e-31 -2.02240002e-09] [-2.38256391e-30 5.89531677e-31 -2.02240002e-09] [-1.02109882e-30 1.17906335e-30 2.02240002e-09] [ 3.40366273e-31 -1.17906335e-30 2.02240002e-09] [ 5.22305677e-26 3.55510808e-09 1.74276323e-32] [-3.07881391e-09 -1.77755404e-09 3.48552646e-32] [ 3.07881391e-09 -1.77755404e-09 -1.04565794e-31] [ 9.36848101e-26 -3.55510808e-09 1.56931243e-47] [ 3.07881391e-09 1.77755404e-09 -2.24180369e-47] [-3.07881391e-09 1.77755404e-09 6.72491259e-48] [ 9.15331840e-26 -5.17761788e-10 2.28552828e-48] [ 4.48394862e-10 2.58880894e-10 -3.48552646e-31] [-4.48394862e-10 2.58880894e-10 4.18263175e-31] [-9.15331840e-26 5.17761788e-10 5.57684233e-31] [-4.48394862e-10 -2.58880894e-10 -2.78842117e-31] [ 4.48394862e-10 -2.58880894e-10 -2.78842117e-31] [-3.53282321e-25 1.71123709e-09 -9.54749658e-10] [-1.48197479e-09 -8.55618544e-10 -9.54749658e-10] [ 1.48197479e-09 -8.55618544e-10 -9.54749658e-10] [ 4.87119785e-25 -1.71123709e-09 -9.54749658e-10] [ 1.48197479e-09 8.55618544e-10 -9.54749658e-10] [-1.48197479e-09 8.55618544e-10 -9.54749658e-10] [ 1.48197479e-09 8.55618544e-10 9.54749658e-10] [ 8.56073925e-26 -1.71123709e-09 9.54749658e-10] [-1.48197479e-09 8.55618544e-10 9.54749658e-10] [-1.48197479e-09 -8.55618544e-10 9.54749658e-10] [-3.53282321e-25 1.71123709e-09 9.54749658e-10] [ 1.48197479e-09 -8.55618544e-10 9.54749658e-10] [-4.38133421e-25 -2.31688303e-09 -4.49406879e-09] [ 2.00647956e-09 1.15844152e-09 -4.49406879e-09] [-2.00647956e-09 1.15844152e-09 -4.49406879e-09] [ 1.70458493e-25 2.31688303e-09 -4.49406879e-09] [-2.00647956e-09 -1.15844152e-09 -4.49406879e-09] [ 2.00647956e-09 -1.15844152e-09 -4.49406879e-09] [-2.00647956e-09 -1.15844152e-09 4.49406879e-09] [ 1.70458493e-25 2.31688303e-09 4.49406879e-09] [ 2.00647956e-09 -1.15844152e-09 4.49406879e-09] [ 2.00647956e-09 1.15844152e-09 4.49406879e-09] [-1.70458493e-25 -2.31688303e-09 4.49406879e-09] [-2.00647956e-09 1.15844152e-09 4.49406879e-09] [-2.19098217e-09 -8.78974862e-10 8.85730744e-10] [ 1.85670564e-09 -1.45795878e-09 8.85730744e-10] [ 3.34276524e-10 2.33693365e-09 8.85730744e-10] [ 2.19098217e-09 8.78974862e-10 8.85730744e-10] [-1.85670564e-09 1.45795878e-09 8.85730744e-10] [-3.34276524e-10 -2.33693365e-09 8.85730744e-10] [ 3.34276524e-10 -2.33693365e-09 -8.85730744e-10] [-2.19098217e-09 8.78974862e-10 -8.85730744e-10] [ 1.85670564e-09 1.45795878e-09 -8.85730744e-10] [-3.34276524e-10 2.33693365e-09 -8.85730744e-10] [ 2.19098217e-09 -8.78974862e-10 -8.85730744e-10] [-1.85670564e-09 -1.45795878e-09 -8.85730744e-10] [ 2.19098217e-09 8.78974862e-10 -8.85730744e-10] [-1.85670564e-09 1.45795878e-09 -8.85730744e-10] [-3.34276524e-10 -2.33693365e-09 -8.85730744e-10] [-2.19098217e-09 -8.78974862e-10 -8.85730744e-10] [ 1.85670564e-09 -1.45795878e-09 -8.85730744e-10] [ 3.34276524e-10 2.33693365e-09 -8.85730744e-10] [-3.34276524e-10 2.33693365e-09 8.85730744e-10] [ 2.19098217e-09 -8.78974862e-10 8.85730744e-10] [-1.85670564e-09 -1.45795878e-09 8.85730744e-10] [ 3.34276524e-10 -2.33693365e-09 8.85730744e-10] [-2.19098217e-09 8.78974862e-10 8.85730744e-10] [ 1.85670564e-09 1.45795878e-09 8.85730744e-10]] stress = [ 2.03967693e-11 2.03967693e-11 -2.94176715e-11 2.16024028e-34 -8.75806327e-48 -6.47698875e-28] energy per atom = -4.55086927354382 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0