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 15:38:40 -367.954789 0.1873 BFGS: 1 15:38:40 -367.969616 0.1782 BFGS: 2 15:38:40 -368.007296 0.1449 BFGS: 3 15:38:40 -368.009691 0.1404 BFGS: 4 15:38:40 -368.018072 0.1226 BFGS: 5 15:38:40 -368.019841 0.1186 BFGS: 6 15:38:40 -368.026054 0.1019 BFGS: 7 15:38:40 -368.032720 0.0800 BFGS: 8 15:38:40 -368.040225 0.0897 BFGS: 9 15:38:40 -368.044480 0.0731 BFGS: 10 15:38:40 -368.046947 0.0505 BFGS: 11 15:38:40 -368.048916 0.0538 BFGS: 12 15:38:40 -368.050636 0.0466 BFGS: 13 15:38:40 -368.051661 0.0322 BFGS: 14 15:38:40 -368.052249 0.0266 BFGS: 15 15:38:40 -368.052700 0.0246 BFGS: 16 15:38:40 -368.053041 0.0167 BFGS: 17 15:38:40 -368.053215 0.0122 BFGS: 18 15:38:40 -368.053297 0.0095 BFGS: 19 15:38:40 -368.053350 0.0076 BFGS: 20 15:38:40 -368.053382 0.0040 BFGS: 21 15:38:40 -368.053392 0.0020 BFGS: 22 15:38:41 -368.053394 0.0013 BFGS: 23 15:38:41 -368.053395 0.0009 BFGS: 24 15:38:41 -368.053396 0.0007 BFGS: 25 15:38:41 -368.053397 0.0006 BFGS: 26 15:38:41 -368.053397 0.0004 BFGS: 27 15:38:41 -368.053397 0.0005 BFGS: 28 15:38:41 -368.053397 0.0005 BFGS: 29 15:38:41 -368.053397 0.0005 BFGS: 30 15:38:41 -368.053397 0.0005 BFGS: 31 15:38:41 -368.053397 0.0005 BFGS: 32 15:38:41 -368.053397 0.0004 BFGS: 33 15:38:41 -368.053397 0.0004 BFGS: 34 15:38:41 -368.053397 0.0005 BFGS: 35 15:38:41 -368.053398 0.0006 BFGS: 36 15:38:41 -368.053398 0.0006 BFGS: 37 15:38:41 -368.053398 0.0004 BFGS: 38 15:38:41 -368.053398 0.0003 BFGS: 39 15:38:41 -368.053398 0.0002 BFGS: 40 15:38:41 -368.053398 0.0001 BFGS: 41 15:38:41 -368.053398 0.0001 BFGS: 42 15:38:41 -368.053398 0.0000 BFGS: 43 15:38:41 -368.053398 0.0000 BFGS: 44 15:38:41 -368.053398 0.0000 BFGS: 45 15:38:41 -368.053398 0.0000 BFGS: 46 15:38:41 -368.053398 0.0000 BFGS: 47 15:38:41 -368.053398 0.0000 BFGS: 48 15:38:41 -368.053398 0.0000 BFGS: 49 15:38:42 -368.053398 0.0000 BFGS: 50 15:38:42 -368.053398 0.0000 BFGS: 51 15:38:42 -368.053398 0.0000 BFGS: 52 15:38:42 -368.053398 0.0000 BFGS: 53 15:38:42 -368.053398 0.0000 BFGS: 54 15:38:42 -368.053398 0.0000 Minimization converged after 54 steps. Maximum force component: 7.948714745870805e-09 eV/Angstrom Maximum stress component: 3.009753251021744e-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 3.46002444e-36 3.18749277e-01] [7.90135781e-36 9.88683410e-36 8.18749277e-01] [1.89035731e-35 0.00000000e+00 6.81250723e-01] [4.26299686e-36 0.00000000e+00 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([[10.447861327745414, 3.182492614584007e-18, 8.60471463393428e-38], [-5.223930663872707, 9.048113325044541, -4.615783413934783e-39], [-3.156960375183457e-37, -1.0931078353670638e-37, 17.092439059992856]]) forces = [[ 2.83047342e-31 -1.92848092e-31 -3.56251496e-09] [ 1.07316528e-31 -1.85877679e-31 -3.56251496e-09] [-2.14633056e-32 3.71755358e-32 3.56251496e-09] [ 6.76094126e-31 -2.78816518e-31 3.56251496e-09] [ 8.58532223e-31 -5.94808572e-31 -7.94871475e-09] [-6.86825779e-31 5.94808572e-31 -7.94871475e-09] [-8.58532223e-31 5.94808572e-31 7.94871475e-09] [ 6.86825779e-31 -5.94808572e-31 7.94871475e-09] [-6.41931481e-28 -7.63575492e-11 1.40453718e-31] [ 6.61275774e-11 3.81787746e-11 7.06680391e-49] [-6.61275774e-11 3.81787746e-11 1.40453718e-31] [-5.82041705e-27 7.63575492e-11 7.02268591e-32] [-6.61275774e-11 -3.81787746e-11 -1.40453718e-31] [ 6.61275774e-11 -3.81787746e-11 1.93123863e-31] [-4.41476381e-26 -3.30750711e-10 -1.40453718e-31] [ 2.86438518e-10 1.65375355e-10 1.40453718e-31] [-2.86438518e-10 1.65375355e-10 -1.65707631e-48] [ 1.03887775e-26 3.30750711e-10 -7.02268591e-32] [-2.86438518e-10 -1.65375355e-10 1.40453718e-31] [ 2.86438518e-10 -1.65375355e-10 7.02268591e-32] [ 4.02865965e-26 -1.21801101e-09 -7.05964891e-10] [ 1.05482848e-09 6.09005506e-10 -7.05964891e-10] [-1.05482848e-09 6.09005506e-10 -7.05964891e-10] [ 9.47488462e-26 1.21801101e-09 -7.05964891e-10] [-1.05482848e-09 -6.09005506e-10 -7.05964891e-10] [ 1.05482848e-09 -6.09005506e-10 -7.05964891e-10] [-1.05482848e-09 -6.09005506e-10 7.05964891e-10] [ 9.47488462e-26 1.21801101e-09 7.05964891e-10] [ 1.05482848e-09 -6.09005506e-10 7.05964891e-10] [ 1.05482848e-09 6.09005506e-10 7.05964891e-10] [ 4.02865965e-26 -1.21801101e-09 7.05964891e-10] [-1.05482848e-09 6.09005506e-10 7.05964891e-10] [-5.38931560e-29 -2.09955584e-11 -3.09414807e-10] [ 1.81826870e-11 1.04977792e-11 -3.09414807e-10] [-1.81826870e-11 1.04977792e-11 -3.09414807e-10] [-4.16596443e-27 2.09955584e-11 -3.09414807e-10] [-1.81826870e-11 -1.04977792e-11 -3.09414807e-10] [ 1.81826870e-11 -1.04977792e-11 -3.09414807e-10] [-1.81826870e-11 -1.04977792e-11 3.09414807e-10] [-2.05603564e-27 2.09955584e-11 3.09414807e-10] [ 1.81826870e-11 -1.04977792e-11 3.09414807e-10] [ 1.81826870e-11 1.04977792e-11 3.09414807e-10] [-5.38931560e-29 -2.09955584e-11 3.09414807e-10] [-1.81826870e-11 1.04977792e-11 3.09414807e-10] [ 3.57521446e-10 1.03550717e-09 -7.34143968e-10] [-1.07553624e-09 -2.08130931e-10 -7.34143968e-10] [ 7.18014793e-10 -8.27376240e-10 -7.34143968e-10] [-3.57521446e-10 -1.03550717e-09 -7.34143968e-10] [ 1.07553624e-09 2.08130931e-10 -7.34143968e-10] [-7.18014793e-10 8.27376240e-10 -7.34143968e-10] [ 7.18014793e-10 8.27376240e-10 7.34143968e-10] [ 3.57521446e-10 -1.03550717e-09 7.34143968e-10] [-1.07553624e-09 2.08130931e-10 7.34143968e-10] [-7.18014793e-10 -8.27376240e-10 7.34143968e-10] [-3.57521446e-10 1.03550717e-09 7.34143968e-10] [ 1.07553624e-09 -2.08130931e-10 7.34143968e-10] [-3.57521446e-10 -1.03550717e-09 7.34143968e-10] [ 1.07553624e-09 2.08130931e-10 7.34143968e-10] [-7.18014793e-10 8.27376240e-10 7.34143968e-10] [ 3.57521446e-10 1.03550717e-09 7.34143968e-10] [-1.07553624e-09 -2.08130931e-10 7.34143968e-10] [ 7.18014793e-10 -8.27376240e-10 7.34143968e-10] [-7.18014793e-10 -8.27376240e-10 -7.34143968e-10] [-3.57521446e-10 1.03550717e-09 -7.34143968e-10] [ 1.07553624e-09 -2.08130931e-10 -7.34143968e-10] [ 7.18014793e-10 8.27376240e-10 -7.34143968e-10] [ 3.57521446e-10 -1.03550717e-09 -7.34143968e-10] [-1.07553624e-09 2.08130931e-10 -7.34143968e-10]] stress = [-1.74070953e-11 -1.74070953e-11 3.00975325e-11 8.02767531e-48 2.29430199e-48 6.83176171e-27] energy per atom = -2.249305132755491 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0