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: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_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 15:38:36 -294.401299 0.4602 BFGS: 1 15:38:38 -294.415511 0.4568 BFGS: 2 15:38:39 -294.486602 0.4393 BFGS: 3 15:38:39 -294.525544 0.4202 BFGS: 4 15:38:39 -294.561455 0.4021 BFGS: 5 15:38:39 -294.601688 0.3835 BFGS: 6 15:38:40 -294.645548 0.3660 BFGS: 7 15:38:40 -294.691549 0.3612 BFGS: 8 15:38:40 -294.738519 0.3521 BFGS: 9 15:38:41 -294.785382 0.3379 BFGS: 10 15:38:42 -294.831764 0.3204 BFGS: 11 15:38:42 -294.877198 0.3008 BFGS: 12 15:38:42 -294.921346 0.2800 BFGS: 13 15:38:42 -294.964017 0.2585 BFGS: 14 15:38:42 -295.005262 0.2412 BFGS: 15 15:38:42 -295.044532 0.2346 BFGS: 16 15:38:42 -295.081778 0.2269 BFGS: 17 15:38:42 -295.116827 0.2182 BFGS: 18 15:38:42 -295.149669 0.2083 BFGS: 19 15:38:43 -295.180214 0.1970 BFGS: 20 15:38:43 -295.208336 0.1840 BFGS: 21 15:38:43 -295.233818 0.1707 BFGS: 22 15:38:43 -295.256642 0.1544 BFGS: 23 15:38:44 -295.276394 0.1359 BFGS: 24 15:38:44 -295.292834 0.1155 BFGS: 25 15:38:45 -295.305629 0.0936 BFGS: 26 15:38:45 -295.314473 0.0697 BFGS: 27 15:38:46 -295.318705 0.0466 BFGS: 28 15:38:46 -295.319964 0.0367 BFGS: 29 15:38:46 -295.322087 0.0188 BFGS: 30 15:38:47 -295.322387 0.0162 BFGS: 31 15:38:47 -295.322551 0.0142 BFGS: 32 15:38:47 -295.322802 0.0179 BFGS: 33 15:38:47 -295.323276 0.0209 BFGS: 34 15:38:47 -295.323823 0.0226 BFGS: 35 15:38:48 -295.324163 0.0173 BFGS: 36 15:38:48 -295.324252 0.0080 BFGS: 37 15:38:48 -295.324269 0.0041 BFGS: 38 15:38:48 -295.324279 0.0025 BFGS: 39 15:38:48 -295.324287 0.0034 BFGS: 40 15:38:49 -295.324293 0.0036 BFGS: 41 15:38:49 -295.324297 0.0021 BFGS: 42 15:38:49 -295.324300 0.0016 BFGS: 43 15:38:49 -295.324301 0.0019 BFGS: 44 15:38:50 -295.324301 0.0020 BFGS: 45 15:38:50 -295.324301 0.0020 BFGS: 46 15:38:50 -295.324302 0.0019 BFGS: 47 15:38:50 -295.324302 0.0019 BFGS: 48 15:38:50 -295.324303 0.0021 BFGS: 49 15:38:50 -295.324304 0.0028 BFGS: 50 15:38:51 -295.324306 0.0029 BFGS: 51 15:38:51 -295.324309 0.0019 BFGS: 52 15:38:51 -295.324312 0.0021 BFGS: 53 15:38:51 -295.324316 0.0022 BFGS: 54 15:38:51 -295.324320 0.0042 BFGS: 55 15:38:51 -295.324327 0.0053 BFGS: 56 15:38:52 -295.324335 0.0049 BFGS: 57 15:38:52 -295.324344 0.0036 BFGS: 58 15:38:52 -295.324351 0.0023 BFGS: 59 15:38:52 -295.324353 0.0009 BFGS: 60 15:38:52 -295.324354 0.0006 BFGS: 61 15:38:52 -295.324354 0.0003 BFGS: 62 15:38:53 -295.324354 0.0002 BFGS: 63 15:38:53 -295.324354 0.0001 BFGS: 64 15:38:53 -295.324354 0.0000 BFGS: 65 15:38:53 -295.324354 0.0000 BFGS: 66 15:38:53 -295.324354 0.0000 BFGS: 67 15:38:53 -295.324354 0.0000 BFGS: 68 15:38:54 -295.324354 0.0000 BFGS: 69 15:38:54 -295.324354 0.0000 BFGS: 70 15:38:54 -295.324354 0.0000 BFGS: 71 15:38:54 -295.324354 0.0000 BFGS: 72 15:38:54 -295.324354 0.0000 BFGS: 73 15:38:54 -295.324354 0.0000 BFGS: 74 15:38:55 -295.324354 0.0000 BFGS: 75 15:38:55 -295.324354 0.0000 Minimization converged after 75 steps. Maximum force component: 7.421696813890304e-09 eV/Angstrom Maximum stress component: 6.072178441368439e-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 0.00000000e+00 3.18664987e-01] [1.50301709e-35 0.00000000e+00 8.18664987e-01] [1.28660684e-35 0.00000000e+00 6.81335013e-01] [0.00000000e+00 3.51677872e-35 1.81335013e-01] [3.33333333e-01 6.66666667e-01 3.19271852e-01] [6.66666667e-01 3.33333333e-01 8.19271852e-01] [6.66666667e-01 3.33333333e-01 6.80728148e-01] [3.33333333e-01 6.66666667e-01 1.80728148e-01] [5.33430048e-01 6.68600965e-02 2.50000000e-01] [9.33139903e-01 4.66569952e-01 2.50000000e-01] [5.33430048e-01 4.66569952e-01 2.50000000e-01] [4.66569952e-01 9.33139903e-01 7.50000000e-01] [6.68600965e-02 5.33430048e-01 7.50000000e-01] [4.66569952e-01 5.33430048e-01 7.50000000e-01] [7.96603458e-01 5.93206917e-01 2.50000000e-01] [4.06793083e-01 2.03396542e-01 2.50000000e-01] [7.96603458e-01 2.03396542e-01 2.50000000e-01] [2.03396542e-01 4.06793083e-01 7.50000000e-01] [5.93206917e-01 7.96603458e-01 7.50000000e-01] [2.03396542e-01 7.96603458e-01 7.50000000e-01] [5.42379201e-01 8.47584026e-02 6.34964274e-01] [9.15241597e-01 4.57620799e-01 6.34964274e-01] [5.42379201e-01 4.57620799e-01 6.34964274e-01] [4.57620799e-01 9.15241597e-01 1.34964274e-01] [8.47584026e-02 5.42379201e-01 1.34964274e-01] [4.57620799e-01 5.42379201e-01 1.34964274e-01] [8.47584026e-02 5.42379201e-01 3.65035726e-01] [4.57620799e-01 9.15241597e-01 3.65035726e-01] [4.57620799e-01 5.42379201e-01 3.65035726e-01] [9.15241597e-01 4.57620799e-01 8.65035726e-01] [5.42379201e-01 8.47584026e-02 8.65035726e-01] [5.42379201e-01 4.57620799e-01 8.65035726e-01] [8.75926052e-01 7.51852104e-01 1.38859581e-01] [2.48147896e-01 1.24073948e-01 1.38859581e-01] [8.75926052e-01 1.24073948e-01 1.38859581e-01] [1.24073948e-01 2.48147896e-01 6.38859581e-01] [7.51852104e-01 8.75926052e-01 6.38859581e-01] [1.24073948e-01 8.75926052e-01 6.38859581e-01] [7.51852104e-01 8.75926052e-01 8.61140419e-01] [1.24073948e-01 2.48147896e-01 8.61140419e-01] [1.24073948e-01 8.75926052e-01 8.61140419e-01] [2.48147896e-01 1.24073948e-01 3.61140419e-01] [8.75926052e-01 7.51852104e-01 3.61140419e-01] [8.75926052e-01 1.24073948e-01 3.61140419e-01] [2.80372501e-01 9.49608644e-01 6.44294094e-02] [5.03913559e-02 3.30763857e-01 6.44294094e-02] [6.69236143e-01 7.19627499e-01 6.44294094e-02] [7.19627499e-01 5.03913559e-02 5.64429409e-01] [9.49608644e-01 6.69236143e-01 5.64429409e-01] [3.30763857e-01 2.80372501e-01 5.64429409e-01] [9.49608644e-01 2.80372501e-01 9.35570591e-01] [3.30763857e-01 5.03913559e-02 9.35570591e-01] [7.19627499e-01 6.69236143e-01 9.35570591e-01] [5.03913559e-02 7.19627499e-01 4.35570591e-01] [6.69236143e-01 9.49608644e-01 4.35570591e-01] [2.80372501e-01 3.30763857e-01 4.35570591e-01] [7.19627499e-01 5.03913559e-02 9.35570591e-01] [9.49608644e-01 6.69236143e-01 9.35570591e-01] [3.30763857e-01 2.80372501e-01 9.35570591e-01] [2.80372501e-01 9.49608644e-01 4.35570591e-01] [5.03913559e-02 3.30763857e-01 4.35570591e-01] [6.69236143e-01 7.19627499e-01 4.35570591e-01] [5.03913559e-02 7.19627499e-01 6.44294094e-02] [6.69236143e-01 9.49608644e-01 6.44294094e-02] [2.80372501e-01 3.30763857e-01 6.44294094e-02] [9.49608644e-01 2.80372501e-01 5.64429409e-01] [3.30763857e-01 5.03913559e-02 5.64429409e-01] [7.19627499e-01 6.69236143e-01 5.64429409e-01]] cellpar = Cell([[10.216697309574933, 1.345993476389568e-17, -6.02767078096224e-39], [-5.108348654787466, 8.84791941286801, -3.16267884921135e-38], [2.302120891341948e-37, 1.344985641063361e-36, 16.72897893481977]]) forces = [[-2.18279563e-30 2.90824072e-31 -1.03401234e-09] [-4.60433453e-31 -3.65802153e-31 -1.03401234e-09] [-8.92007829e-32 1.54500288e-31 1.03401234e-09] [-6.71629424e-31 1.16329629e-30 1.03401234e-09] [-9.23490458e-31 1.30870832e-30 -7.42169681e-09] [ 5.87675746e-31 1.45412036e-31 -7.42169681e-09] [-5.03722068e-31 8.72472215e-31 7.42169681e-09] [-1.00744414e-30 2.90824072e-31 7.42169681e-09] [-1.48181940e-26 2.03358451e-09 2.74934114e-31] [-1.76113585e-09 -1.01679225e-09 -2.74934114e-31] [ 1.76113585e-09 -1.01679225e-09 2.94181981e-48] [ 7.21184765e-26 -2.03358451e-09 8.59169106e-32] [ 1.76113585e-09 1.01679225e-09 -1.37467057e-31] [-1.76113585e-09 1.01679225e-09 -6.87335285e-32] [-3.57673624e-26 -2.71994543e-09 -2.36271504e-32] [ 2.35554184e-09 1.35997272e-09 1.71833821e-32] [-2.35554184e-09 1.35997272e-09 -8.59169106e-33] [ 3.57673624e-26 2.71994543e-09 -1.06488997e-47] [-2.35554184e-09 -1.35997272e-09 6.71417791e-48] [ 2.35554184e-09 -1.35997272e-09 3.93472183e-48] [ 1.27737747e-25 8.99283507e-10 -2.09732124e-10] [-7.78802362e-10 -4.49641754e-10 -2.09732124e-10] [ 7.78802362e-10 -4.49641754e-10 -2.09732124e-10] [ 4.30997053e-27 -8.99283507e-10 -2.09732124e-10] [ 7.78802362e-10 4.49641754e-10 -2.09732124e-10] [-7.78802362e-10 4.49641754e-10 -2.09732124e-10] [ 7.78802362e-10 4.49641754e-10 2.09732124e-10] [-3.30637471e-26 -8.99283507e-10 2.09732124e-10] [-7.78802362e-10 4.49641754e-10 2.09732124e-10] [-7.78802362e-10 -4.49641754e-10 2.09732124e-10] [-7.03338294e-26 8.99283507e-10 2.09732124e-10] [ 7.78802362e-10 -4.49641754e-10 2.09732124e-10] [-2.96426584e-26 2.05834415e-09 -1.72273951e-09] [-1.78257833e-09 -1.02917208e-09 -1.72273951e-09] [ 1.78257833e-09 -1.02917208e-09 -1.72273951e-09] [ 1.79137529e-25 -2.05834415e-09 -1.72273951e-09] [ 1.78257833e-09 1.02917208e-09 -1.72273951e-09] [-1.78257833e-09 1.02917208e-09 -1.72273951e-09] [ 1.78257833e-09 1.02917208e-09 1.72273951e-09] [-1.02405059e-25 -2.05834415e-09 1.72273951e-09] [-1.78257833e-09 1.02917208e-09 1.72273951e-09] [-1.78257833e-09 -1.02917208e-09 1.72273951e-09] [ 4.98548213e-25 2.05834415e-09 1.72273951e-09] [ 1.78257833e-09 -1.02917208e-09 1.72273951e-09] [-8.99977210e-10 -4.47520654e-09 4.48280165e-09] [ 4.32563115e-09 1.45820014e-09 4.48280165e-09] [-3.42565395e-09 3.01700640e-09 4.48280165e-09] [ 8.99977210e-10 4.47520654e-09 4.48280165e-09] [-4.32563115e-09 -1.45820014e-09 4.48280165e-09] [ 3.42565395e-09 -3.01700640e-09 4.48280165e-09] [-3.42565395e-09 -3.01700640e-09 -4.48280165e-09] [-8.99977210e-10 4.47520654e-09 -4.48280165e-09] [ 4.32563115e-09 -1.45820014e-09 -4.48280165e-09] [ 3.42565395e-09 3.01700640e-09 -4.48280165e-09] [ 8.99977210e-10 -4.47520654e-09 -4.48280165e-09] [-4.32563115e-09 1.45820014e-09 -4.48280165e-09] [ 8.99977210e-10 4.47520654e-09 -4.48280165e-09] [-4.32563115e-09 -1.45820014e-09 -4.48280165e-09] [ 3.42565395e-09 -3.01700640e-09 -4.48280165e-09] [-8.99977210e-10 -4.47520654e-09 -4.48280165e-09] [ 4.32563115e-09 1.45820014e-09 -4.48280165e-09] [-3.42565395e-09 3.01700640e-09 -4.48280165e-09] [ 3.42565395e-09 3.01700640e-09 4.48280165e-09] [ 8.99977210e-10 -4.47520654e-09 4.48280165e-09] [-4.32563115e-09 1.45820014e-09 4.48280165e-09] [-3.42565395e-09 -3.01700640e-09 4.48280165e-09] [-8.99977210e-10 4.47520654e-09 4.48280165e-09] [ 4.32563115e-09 -1.45820014e-09 4.48280165e-09]] stress = [ 1.77416832e-11 1.77416832e-11 -6.07217844e-11 3.46975352e-34 2.16352418e-34 5.95122159e-27] energy per atom = -4.343005210966917 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0