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: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== 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 14:46:25 -367.954789 0.187350 BFGS: 1 14:46:25 -367.969616 0.178220 BFGS: 2 14:46:25 -368.007296 0.144869 BFGS: 3 14:46:25 -368.009691 0.140375 BFGS: 4 14:46:25 -368.018072 0.122563 BFGS: 5 14:46:25 -368.019841 0.118590 BFGS: 6 14:46:26 -368.026054 0.101897 BFGS: 7 14:46:26 -368.032720 0.080014 BFGS: 8 14:46:26 -368.040225 0.089720 BFGS: 9 14:46:26 -368.044480 0.073110 BFGS: 10 14:46:26 -368.046947 0.050500 BFGS: 11 14:46:26 -368.048916 0.053816 BFGS: 12 14:46:26 -368.050636 0.046616 BFGS: 13 14:46:26 -368.051661 0.032178 BFGS: 14 14:46:26 -368.052249 0.026567 BFGS: 15 14:46:26 -368.052700 0.024550 BFGS: 16 14:46:26 -368.053041 0.016659 BFGS: 17 14:46:27 -368.053215 0.012196 BFGS: 18 14:46:27 -368.053297 0.009539 BFGS: 19 14:46:27 -368.053350 0.007628 BFGS: 20 14:46:27 -368.053382 0.003957 BFGS: 21 14:46:27 -368.053392 0.002035 BFGS: 22 14:46:27 -368.053394 0.001346 BFGS: 23 14:46:27 -368.053395 0.000891 BFGS: 24 14:46:27 -368.053396 0.000658 BFGS: 25 14:46:27 -368.053397 0.000613 BFGS: 26 14:46:27 -368.053397 0.000443 BFGS: 27 14:46:27 -368.053397 0.000473 BFGS: 28 14:46:28 -368.053397 0.000492 BFGS: 29 14:46:28 -368.053397 0.000488 BFGS: 30 14:46:28 -368.053397 0.000477 BFGS: 31 14:46:28 -368.053397 0.000459 BFGS: 32 14:46:28 -368.053397 0.000426 BFGS: 33 14:46:28 -368.053397 0.000367 BFGS: 34 14:46:28 -368.053397 0.000507 BFGS: 35 14:46:28 -368.053398 0.000616 BFGS: 36 14:46:28 -368.053398 0.000589 BFGS: 37 14:46:28 -368.053398 0.000444 BFGS: 38 14:46:28 -368.053398 0.000298 BFGS: 39 14:46:28 -368.053398 0.000225 BFGS: 40 14:46:29 -368.053398 0.000143 BFGS: 41 14:46:29 -368.053398 0.000069 BFGS: 42 14:46:29 -368.053398 0.000034 BFGS: 43 14:46:29 -368.053398 0.000013 BFGS: 44 14:46:29 -368.053398 0.000003 BFGS: 45 14:46:29 -368.053398 0.000001 BFGS: 46 14:46:29 -368.053398 0.000001 BFGS: 47 14:46:29 -368.053398 0.000001 BFGS: 48 14:46:29 -368.053398 0.000000 BFGS: 49 14:46:29 -368.053398 0.000000 BFGS: 50 14:46:29 -368.053398 0.000000 BFGS: 51 14:46:29 -368.053398 0.000000 BFGS: 52 14:46:30 -368.053398 0.000000 BFGS: 53 14:46:30 -368.053398 0.000000 BFGS: 54 14:46:30 -368.053398 0.000000 Minimization converged after 54 steps. Maximum force component: 7.948715912472343e-09 eV/Angstrom Maximum stress component: 3.009741405395648e-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 2.79270210e-35 3.18749277e-01] [0.00000000e+00 0.00000000e+00 8.18749277e-01] [1.45555394e-35 0.00000000e+00 6.81250723e-01] [0.00000000e+00 1.38642536e-35 1.81250723e-01] [3.33333333e-01 6.66666667e-01 3.19493128e-01] [6.66666667e-01 3.33333333e-01 8.19493128e-01] [6.66666667e-01 3.33333333e-01 6.80506872e-01] [3.33333333e-01 6.66666667e-01 1.80506872e-01] [5.33771475e-01 6.75429497e-02 2.50000000e-01] [9.32457050e-01 4.66228525e-01 2.50000000e-01] [5.33771475e-01 4.66228525e-01 2.50000000e-01] [4.66228525e-01 9.32457050e-01 7.50000000e-01] [6.75429497e-02 5.33771475e-01 7.50000000e-01] [4.66228525e-01 5.33771475e-01 7.50000000e-01] [7.96547983e-01 5.93095966e-01 2.50000000e-01] [4.06904034e-01 2.03452017e-01 2.50000000e-01] [7.96547983e-01 2.03452017e-01 2.50000000e-01] [2.03452017e-01 4.06904034e-01 7.50000000e-01] [5.93095966e-01 7.96547983e-01 7.50000000e-01] [2.03452017e-01 7.96547983e-01 7.50000000e-01] [5.42191393e-01 8.43827866e-02 6.35000724e-01] [9.15617213e-01 4.57808607e-01 6.35000724e-01] [5.42191393e-01 4.57808607e-01 6.35000724e-01] [4.57808607e-01 9.15617213e-01 1.35000724e-01] [8.43827866e-02 5.42191393e-01 1.35000724e-01] [4.57808607e-01 5.42191393e-01 1.35000724e-01] [8.43827866e-02 5.42191393e-01 3.64999276e-01] [4.57808607e-01 9.15617213e-01 3.64999276e-01] [4.57808607e-01 5.42191393e-01 3.64999276e-01] [9.15617213e-01 4.57808607e-01 8.64999276e-01] [5.42191393e-01 8.43827866e-02 8.64999276e-01] [5.42191393e-01 4.57808607e-01 8.64999276e-01] [8.75833622e-01 7.51667245e-01 1.38724963e-01] [2.48332755e-01 1.24166378e-01 1.38724963e-01] [8.75833622e-01 1.24166378e-01 1.38724963e-01] [1.24166378e-01 2.48332755e-01 6.38724963e-01] [7.51667245e-01 8.75833622e-01 6.38724963e-01] [1.24166378e-01 8.75833622e-01 6.38724963e-01] [7.51667245e-01 8.75833622e-01 8.61275037e-01] [1.24166378e-01 2.48332755e-01 8.61275037e-01] [1.24166378e-01 8.75833622e-01 8.61275037e-01] [2.48332755e-01 1.24166378e-01 3.61275037e-01] [8.75833622e-01 7.51667245e-01 3.61275037e-01] [8.75833622e-01 1.24166378e-01 3.61275037e-01] [2.80375560e-01 9.49269715e-01 6.43470399e-02] [5.07302855e-02 3.31105845e-01 6.43470399e-02] [6.68894155e-01 7.19624440e-01 6.43470399e-02] [7.19624440e-01 5.07302855e-02 5.64347040e-01] [9.49269715e-01 6.68894155e-01 5.64347040e-01] [3.31105845e-01 2.80375560e-01 5.64347040e-01] [9.49269715e-01 2.80375560e-01 9.35652960e-01] [3.31105845e-01 5.07302855e-02 9.35652960e-01] [7.19624440e-01 6.68894155e-01 9.35652960e-01] [5.07302855e-02 7.19624440e-01 4.35652960e-01] [6.68894155e-01 9.49269715e-01 4.35652960e-01] [2.80375560e-01 3.31105845e-01 4.35652960e-01] [7.19624440e-01 5.07302855e-02 9.35652960e-01] [9.49269715e-01 6.68894155e-01 9.35652960e-01] [3.31105845e-01 2.80375560e-01 9.35652960e-01] [2.80375560e-01 9.49269715e-01 4.35652960e-01] [5.07302855e-02 3.31105845e-01 4.35652960e-01] [6.68894155e-01 7.19624440e-01 4.35652960e-01] [5.07302855e-02 7.19624440e-01 6.43470399e-02] [6.68894155e-01 9.49269715e-01 6.43470399e-02] [2.80375560e-01 3.31105845e-01 6.43470399e-02] [9.49269715e-01 2.80375560e-01 5.64347040e-01] [3.31105845e-01 5.07302855e-02 5.64347040e-01] [7.19624440e-01 6.68894155e-01 5.64347040e-01]] cellpar = Cell([[10.447861327745407, -3.2692684589084604e-18, -2.4779975668695174e-38], [-5.223930663872704, 9.048113325044545, 7.855014802872286e-38], [-6.514419684543209e-37, -1.3314729547852715e-36, 17.092439059992856]]) forces = [[-3.43412889e-31 2.77622073e-46 -3.56252196e-09] [ 5.15119334e-31 -2.97404286e-31 -3.56252196e-09] [ 7.72679001e-31 -1.48702143e-31 3.56252196e-09] [ 1.71706445e-31 -2.97404286e-31 3.56252196e-09] [-5.15119334e-31 2.97404286e-31 -7.94871591e-09] [ 1.00877536e-30 -1.37549482e-30 -7.94871591e-09] [ 7.72679001e-31 -2.97404286e-31 7.94871591e-09] [-1.03023867e-30 5.94808572e-31 7.94871591e-09] [-9.93954404e-28 -7.63594068e-11 -5.58342983e-49] [ 6.61291861e-11 3.81797034e-11 1.22327945e-49] [-6.61291861e-11 3.81797034e-11 4.36015038e-49] [ 9.93954404e-28 7.63594068e-11 -1.93123863e-31] [-6.61291861e-11 -3.81797034e-11 1.58010433e-31] [ 6.61291861e-11 -3.81797034e-11 2.19458935e-31] [-3.90588455e-27 -3.30747421e-10 -2.41843814e-48] [ 2.86435668e-10 1.65373710e-10 5.29858128e-49] [-2.86435668e-10 1.65373710e-10 1.88858001e-48] [ 3.90588455e-27 3.30747421e-10 -3.51134296e-32] [-2.86435668e-10 -1.65373710e-10 3.51134296e-32] [ 2.86435668e-10 -1.65373710e-10 -7.02268591e-32] [-2.22448823e-25 -1.21801386e-09 -7.05965806e-10] [ 1.05483095e-09 6.09006931e-10 -7.05965806e-10] [-1.05483095e-09 6.09006931e-10 -7.05965806e-10] [ 3.57484266e-25 1.21801386e-09 -7.05965806e-10] [-1.05483095e-09 -6.09006931e-10 -7.05965806e-10] [ 1.05483095e-09 -6.09006931e-10 -7.05965806e-10] [-1.05483095e-09 -6.09006931e-10 7.05965806e-10] [ 1.19051247e-25 1.21801386e-09 7.05965806e-10] [ 1.05483095e-09 -6.09006931e-10 7.05965806e-10] [ 1.05483095e-09 6.09006931e-10 7.05965806e-10] [-2.54086690e-25 -1.21801386e-09 7.05965806e-10] [-1.05483095e-09 6.09006931e-10 7.05965806e-10] [ 1.91577496e-27 -2.10067586e-11 -3.09414057e-10] [ 1.81923866e-11 1.05033793e-11 -3.09414057e-10] [-1.81923866e-11 1.05033793e-11 -3.09414057e-10] [-1.91577496e-27 2.10067586e-11 -3.09414057e-10] [-1.81923866e-11 -1.05033793e-11 -3.09414057e-10] [ 1.81923866e-11 -1.05033793e-11 -3.09414057e-10] [-1.81923866e-11 -1.05033793e-11 3.09414057e-10] [ 1.94153837e-28 2.10067586e-11 3.09414057e-10] [ 1.81923866e-11 -1.05033793e-11 3.09414057e-10] [ 1.81923866e-11 1.05033793e-11 3.09414057e-10] [-1.94153837e-28 -2.10067586e-11 3.09414057e-10] [-1.81923866e-11 1.05033793e-11 3.09414057e-10] [ 3.57524418e-10 1.03550095e-09 -7.34144184e-10] [-1.07553234e-09 -2.08125248e-10 -7.34144184e-10] [ 7.18007922e-10 -8.27375704e-10 -7.34144184e-10] [-3.57524418e-10 -1.03550095e-09 -7.34144184e-10] [ 1.07553234e-09 2.08125248e-10 -7.34144184e-10] [-7.18007922e-10 8.27375704e-10 -7.34144184e-10] [ 7.18007922e-10 8.27375704e-10 7.34144184e-10] [ 3.57524418e-10 -1.03550095e-09 7.34144184e-10] [-1.07553234e-09 2.08125248e-10 7.34144184e-10] [-7.18007922e-10 -8.27375704e-10 7.34144184e-10] [-3.57524418e-10 1.03550095e-09 7.34144184e-10] [ 1.07553234e-09 -2.08125248e-10 7.34144184e-10] [-3.57524418e-10 -1.03550095e-09 7.34144184e-10] [ 1.07553234e-09 2.08125248e-10 7.34144184e-10] [-7.18007922e-10 8.27375704e-10 7.34144184e-10] [ 3.57524418e-10 1.03550095e-09 7.34144184e-10] [-1.07553234e-09 -2.08125248e-10 7.34144184e-10] [ 7.18007922e-10 -8.27375704e-10 7.34144184e-10] [-7.18007922e-10 -8.27375704e-10 -7.34144184e-10] [-3.57524418e-10 1.03550095e-09 -7.34144184e-10] [ 1.07553234e-09 -2.08125248e-10 -7.34144184e-10] [ 7.18007922e-10 8.27375704e-10 -7.34144184e-10] [ 3.57524418e-10 -1.03550095e-09 -7.34144184e-10] [-1.07553234e-09 2.08125248e-10 -7.34144184e-10]] stress = [-1.74072973e-11 -1.74072973e-11 3.00974141e-11 1.24246571e-47 4.25793746e-48 -8.62502653e-27] energy per atom = -2.2493051327554916 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0