element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 15:41:53 -962.167529 1.250136 BFGS: 1 15:41:54 -963.127657 0.681712 BFGS: 2 15:41:54 -963.597818 0.362123 BFGS: 3 15:41:55 -963.670277 0.220134 BFGS: 4 15:41:55 -963.692601 0.204100 BFGS: 5 15:41:55 -963.711720 0.189871 BFGS: 6 15:41:55 -963.730701 0.173044 BFGS: 7 15:41:56 -963.742539 0.162325 BFGS: 8 15:41:56 -963.754360 0.153862 BFGS: 9 15:41:57 -963.775559 0.200710 BFGS: 10 15:41:57 -963.810693 0.245525 BFGS: 11 15:41:58 -963.847238 0.256161 BFGS: 12 15:41:59 -963.884642 0.246792 BFGS: 13 15:42:00 -963.920858 0.225691 BFGS: 14 15:42:01 -963.954189 0.198119 BFGS: 15 15:42:02 -963.983572 0.166930 BFGS: 16 15:42:04 -964.008604 0.133797 BFGS: 17 15:42:06 -964.029170 0.112500 BFGS: 18 15:42:07 -964.045284 0.102946 BFGS: 19 15:42:09 -964.056913 0.105356 BFGS: 20 15:42:10 -964.064617 0.123481 BFGS: 21 15:42:11 -964.068403 0.127893 BFGS: 22 15:42:13 -964.073515 0.125223 BFGS: 23 15:42:14 -964.077051 0.116526 BFGS: 24 15:42:16 -964.080860 0.103315 BFGS: 25 15:42:17 -964.084980 0.088282 BFGS: 26 15:42:19 -964.088852 0.075690 BFGS: 27 15:42:20 -964.091480 0.069732 BFGS: 28 15:42:22 -964.093032 0.067274 BFGS: 29 15:42:23 -964.094209 0.064016 BFGS: 30 15:42:24 -964.095137 0.059035 BFGS: 31 15:42:25 -964.095651 0.054990 BFGS: 32 15:42:26 -964.096013 0.052738 BFGS: 33 15:42:27 -964.096574 0.051146 BFGS: 34 15:42:28 -964.097829 0.053096 BFGS: 35 15:42:29 -964.100811 0.090982 BFGS: 36 15:42:31 -964.104813 0.116542 BFGS: 37 15:42:32 -964.109189 0.130209 BFGS: 38 15:42:33 -964.113844 0.136908 BFGS: 39 15:42:34 -964.118657 0.139000 BFGS: 40 15:42:34 -964.123522 0.137813 BFGS: 41 15:42:35 -964.128347 0.134218 BFGS: 42 15:42:35 -964.133054 0.128842 BFGS: 43 15:42:35 -964.137581 0.122206 BFGS: 44 15:42:36 -964.141879 0.114701 BFGS: 45 15:42:38 -964.145912 0.106586 BFGS: 46 15:42:39 -964.149661 0.097940 BFGS: 47 15:42:41 -964.153119 0.088871 BFGS: 48 15:42:42 -964.156279 0.086566 BFGS: 49 15:42:44 -964.159144 0.088816 BFGS: 50 15:42:45 -964.161718 0.090875 BFGS: 51 15:42:46 -964.164014 0.092760 BFGS: 52 15:42:47 -964.166048 0.094455 BFGS: 53 15:42:49 -964.167833 0.095602 BFGS: 54 15:42:51 -964.169393 0.096417 BFGS: 55 15:42:52 -964.170752 0.096989 BFGS: 56 15:42:53 -964.171942 0.097257 BFGS: 57 15:42:53 -964.173005 0.097159 BFGS: 58 15:42:54 -964.173996 0.096622 BFGS: 59 15:42:55 -964.174981 0.095562 BFGS: 60 15:42:56 -964.176025 0.093890 BFGS: 61 15:42:57 -964.177194 0.091526 BFGS: 62 15:42:59 -964.178539 0.088399 BFGS: 63 15:43:00 -964.180102 0.084437 BFGS: 64 15:43:02 -964.181915 0.079557 BFGS: 65 15:43:03 -964.184008 0.073648 BFGS: 66 15:43:04 -964.186403 0.066540 BFGS: 67 15:43:04 -964.189123 0.057963 BFGS: 68 15:43:05 -964.192183 0.055173 BFGS: 69 15:43:06 -964.195578 0.050717 BFGS: 70 15:43:07 -964.199209 0.039907 BFGS: 71 15:43:08 -964.200997 0.025151 BFGS: 72 15:43:10 -964.201554 0.013599 BFGS: 73 15:43:11 -964.201835 0.004544 BFGS: 74 15:43:12 -964.201908 0.001244 BFGS: 75 15:43:13 -964.201913 0.000281 BFGS: 76 15:43:15 -964.201913 0.000264 BFGS: 77 15:43:16 -964.201913 0.000147 BFGS: 78 15:43:18 -964.201913 0.000029 BFGS: 79 15:43:19 -964.201913 0.000006 BFGS: 80 15:43:21 -964.201913 0.000001 BFGS: 81 15:43:22 -964.201913 0.000000 BFGS: 82 15:43:23 -964.201913 0.000000 BFGS: 83 15:43:24 -964.201913 0.000000 BFGS: 84 15:43:24 -964.201913 0.000000 Minimization converged after 84 steps. Maximum force component: 4.822163351755331e-09 eV/Angstrom Maximum stress component: 5.333124258386239e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[2.65900974e-01 3.16394057e-33 0.00000000e+00] [1.00000000e+00 2.65900974e-01 1.00000000e+00] [7.34099026e-01 7.34099026e-01 1.00000000e+00] [9.32567640e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.99234307e-01 3.33333333e-01] [4.00765693e-01 6.74323597e-02 3.33333333e-01] [5.99234307e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.32567640e-01 6.66666667e-01] [6.74323597e-02 4.00765693e-01 6.66666667e-01] [7.34099026e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.34099026e-01 1.00000000e+00] [2.65900974e-01 2.65900974e-01 1.00000000e+00] [4.00765693e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.74323597e-02 3.33333333e-01] [9.32567640e-01 5.99234307e-01 3.33333333e-01] [6.74323597e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.00765693e-01 6.66666667e-01] [5.99234307e-01 9.32567640e-01 6.66666667e-01] [3.71118054e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 3.71118054e-01 5.00000000e-01] [6.28881946e-01 6.28881946e-01 5.00000000e-01] [3.77847204e-02 3.33333333e-01 8.33333333e-01] [6.66666667e-01 7.04451387e-01 8.33333333e-01] [2.95548613e-01 9.62215280e-01 8.33333333e-01] [7.04451387e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 3.77847204e-02 1.66666667e-01] [9.62215280e-01 2.95548613e-01 1.66666667e-01] [6.28881946e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 6.28881946e-01 5.00000000e-01] [3.71118054e-01 3.71118054e-01 5.00000000e-01] [2.95548613e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 9.62215280e-01 8.33333333e-01] [3.77847204e-02 7.04451387e-01 8.33333333e-01] [9.62215280e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.95548613e-01 1.66666667e-01] [7.04451387e-01 3.77847204e-02 1.66666667e-01] [7.91421433e-01 2.08578567e-01 4.59408903e-01] [7.91421433e-01 5.82842865e-01 4.59408903e-01] [4.17157135e-01 2.08578567e-01 4.59408903e-01] [2.08578567e-01 7.91421433e-01 5.40591097e-01] [5.82842865e-01 7.91421433e-01 5.40591097e-01] [2.08578567e-01 4.17157135e-01 5.40591097e-01] [4.58088099e-01 5.41911901e-01 7.92742236e-01] [4.58088099e-01 9.16176198e-01 7.92742236e-01] [8.38238015e-02 5.41911901e-01 7.92742236e-01] [8.75245234e-01 1.24754766e-01 8.73924431e-01] [2.49509532e-01 1.24754766e-01 8.73924431e-01] [8.75245234e-01 7.50490468e-01 8.73924431e-01] [1.24754766e-01 8.75245234e-01 1.26075569e-01] [1.24754766e-01 2.49509532e-01 1.26075569e-01] [7.50490468e-01 8.75245234e-01 1.26075569e-01] [5.41911901e-01 4.58088099e-01 2.07257764e-01] [9.16176198e-01 4.58088099e-01 2.07257764e-01] [5.41911901e-01 8.38238015e-02 2.07257764e-01] [9.08371701e-01 9.16282992e-02 1.06879120e-01] [9.08371701e-01 8.16743402e-01 1.06879120e-01] [1.83256598e-01 9.16282992e-02 1.06879120e-01] [9.16282992e-02 9.08371701e-01 8.93120880e-01] [8.16743402e-01 9.08371701e-01 8.93120880e-01] [9.16282992e-02 1.83256598e-01 8.93120880e-01] [5.75038368e-01 4.24961632e-01 4.40212453e-01] [5.75038368e-01 1.50076735e-01 4.40212453e-01] [8.49923265e-01 4.24961632e-01 4.40212453e-01] [7.58294966e-01 2.41705034e-01 2.26454213e-01] [4.83410068e-01 2.41705034e-01 2.26454213e-01] [7.58294966e-01 5.16589932e-01 2.26454213e-01] [2.41705034e-01 7.58294966e-01 7.73545787e-01] [2.41705034e-01 4.83410068e-01 7.73545787e-01] [5.16589932e-01 7.58294966e-01 7.73545787e-01] [4.24961632e-01 5.75038368e-01 5.59787547e-01] [1.50076735e-01 5.75038368e-01 5.59787547e-01] [4.24961632e-01 8.49923265e-01 5.59787547e-01] [6.66231847e-01 5.60078802e-01 4.34095819e-01] [4.39921198e-01 1.06153045e-01 4.34095819e-01] [8.93846955e-01 3.33768153e-01 4.34095819e-01] [5.60078802e-01 6.66231847e-01 5.65904181e-01] [1.06153045e-01 4.39921198e-01 5.65904181e-01] [3.33768153e-01 8.93846955e-01 5.65904181e-01] [3.32898514e-01 8.93412136e-01 7.67429153e-01] [1.06587864e-01 4.39486378e-01 7.67429153e-01] [5.60513622e-01 6.67101486e-01 7.67429153e-01] [2.26745469e-01 9.99565181e-01 8.99237514e-01] [7.72819712e-01 7.73254531e-01 8.99237514e-01] [4.34819338e-04 2.27180288e-01 8.99237514e-01] [9.99565181e-01 2.26745469e-01 1.00762486e-01] [7.73254531e-01 7.72819712e-01 1.00762486e-01] [2.27180288e-01 4.34819338e-04 1.00762486e-01] [8.93412136e-01 3.32898514e-01 2.32570847e-01] [4.39486378e-01 1.06587864e-01 2.32570847e-01] [6.67101486e-01 5.60513622e-01 2.32570847e-01] [3.33768153e-01 4.39921198e-01 5.65904181e-01] [5.60078802e-01 8.93846955e-01 5.65904181e-01] [1.06153045e-01 6.66231847e-01 5.65904181e-01] [4.39921198e-01 3.33768153e-01 4.34095819e-01] [8.93846955e-01 5.60078802e-01 4.34095819e-01] [6.66231847e-01 1.06153045e-01 4.34095819e-01] [4.34819338e-04 7.73254531e-01 8.99237514e-01] [2.26745469e-01 2.27180288e-01 8.99237514e-01] [7.72819712e-01 9.99565181e-01 8.99237514e-01] [1.06587864e-01 6.67101486e-01 7.67429153e-01] [5.60513622e-01 8.93412136e-01 7.67429153e-01] [3.32898514e-01 4.39486378e-01 7.67429153e-01] [6.67101486e-01 1.06587864e-01 2.32570847e-01] [8.93412136e-01 5.60513622e-01 2.32570847e-01] [4.39486378e-01 3.32898514e-01 2.32570847e-01] [7.73254531e-01 4.34819338e-04 1.00762486e-01] [2.27180288e-01 2.26745469e-01 1.00762486e-01] [9.99565181e-01 7.72819712e-01 1.00762486e-01]] cellpar = Cell([[13.495306893024853, 2.8948472138529794e-17, 1.7605149881820605e-17], [-6.747653446512426, 11.687278601226746, 6.273548190623115e-17], [1.9546398938167944e-17, 2.293151170816457e-15, 15.129296506482689]]) forces = [[ 1.68602301e-09 3.61511255e-27 2.19915072e-27] [-8.43011507e-10 1.46013876e-09 7.83729900e-27] [-8.43011507e-10 -1.46013876e-09 -1.00345434e-26] [ 1.68602301e-09 3.61152713e-27 2.20279750e-27] [-8.43011507e-10 1.46013876e-09 7.83580714e-27] [-8.43011507e-10 -1.46013876e-09 -1.00299850e-26] [ 1.68602301e-09 3.61562475e-27 2.20080834e-27] [-8.43011507e-10 1.46013876e-09 7.83713324e-27] [-8.43011507e-10 -1.46013876e-09 -1.00346263e-26] [-1.68602301e-09 -3.61792966e-27 -2.20163716e-27] [ 8.43011507e-10 -1.46013876e-09 -7.83448104e-27] [ 8.43011507e-10 1.46013876e-09 1.00415884e-26] [-1.68602301e-09 -3.61869796e-27 -2.19948224e-27] [ 8.43011507e-10 -1.46013876e-09 -7.84562858e-27] [ 8.43011507e-10 1.46013876e-09 1.00293219e-26] [-1.68602301e-09 -3.61767356e-27 -2.20213444e-27] [ 8.43011507e-10 -1.46013876e-09 -7.83448104e-27] [ 8.43011507e-10 1.46013876e-09 1.00412568e-26] [-4.51243323e-09 -9.68361425e-27 -5.88664370e-27] [ 2.25621661e-09 -3.90788181e-09 -2.09782239e-26] [ 2.25621661e-09 3.90788181e-09 2.68620496e-26] [-4.51243323e-09 -9.67951663e-27 -5.88531760e-27] [ 2.25621661e-09 -3.90788181e-09 -2.09749086e-26] [ 2.25621661e-09 3.90788181e-09 2.68612208e-26] [-4.51243323e-09 -9.68156544e-27 -5.88664370e-27] [ 2.25621661e-09 -3.90788181e-09 -2.09795500e-26] [ 2.25621661e-09 3.90788181e-09 2.68622154e-26] [ 4.51243323e-09 9.67951663e-27 5.88531760e-27] [-2.25621661e-09 3.90788181e-09 2.09749086e-26] [-2.25621661e-09 -3.90788181e-09 -2.68719125e-26] [ 4.51243323e-09 9.67132140e-27 5.88598065e-27] [-2.25621661e-09 3.90788181e-09 2.09768978e-26] [-2.25621661e-09 -3.90788181e-09 -2.68688459e-26] [ 4.51243323e-09 9.67951663e-27 5.88531760e-27] [-2.25621661e-09 3.90788181e-09 2.09755717e-26] [-2.25621661e-09 -3.90788181e-09 -2.68714981e-26] [ 1.05024644e-09 -6.06360065e-10 4.50220549e-11] [ 1.31866682e-25 1.21272013e-09 4.50220549e-11] [-1.05024644e-09 -6.06360065e-10 4.50220549e-11] [-1.05024644e-09 6.06360065e-10 -4.50220549e-11] [ 1.05024644e-09 6.06360065e-10 -4.50220549e-11] [-1.31866682e-25 -1.21272013e-09 -4.50220549e-11] [ 1.05024644e-09 -6.06360065e-10 4.50220549e-11] [-7.49284711e-26 1.21272013e-09 4.50220549e-11] [-1.05024644e-09 -6.06360065e-10 4.50220549e-11] [-1.05024644e-09 6.06360065e-10 -4.50220549e-11] [ 1.05024644e-09 6.06360065e-10 -4.50220549e-11] [-1.31866682e-25 -1.21272013e-09 -4.50220549e-11] [ 1.05024644e-09 -6.06360065e-10 4.50220549e-11] [-7.49284711e-26 1.21272013e-09 4.50220549e-11] [-1.05024644e-09 -6.06360065e-10 4.50220549e-11] [-1.05024644e-09 6.06360065e-10 -4.50220549e-11] [ 1.05024644e-09 6.06360065e-10 -4.50220549e-11] [-1.31866682e-25 -1.21272013e-09 -4.50220549e-11] [ 4.17611596e-09 -2.41108168e-09 1.98508243e-09] [ 3.02634698e-25 4.82216335e-09 1.98508243e-09] [-4.17611596e-09 -2.41108168e-09 1.98508243e-09] [-4.17611596e-09 2.41108168e-09 -1.98508243e-09] [ 4.17611596e-09 2.41108168e-09 -1.98508243e-09] [-3.02634698e-25 -4.82216335e-09 -1.98508243e-09] [ 4.17611596e-09 -2.41108168e-09 1.98508243e-09] [ 3.02634698e-25 4.82216335e-09 1.98508243e-09] [-4.17611596e-09 -2.41108168e-09 1.98508243e-09] [-4.17611596e-09 2.41108168e-09 -1.98508243e-09] [ 4.17611596e-09 2.41108168e-09 -1.98508243e-09] [-3.67379497e-25 -4.82216335e-09 -1.98508243e-09] [ 4.17611596e-09 -2.41108168e-09 1.98508243e-09] [-4.62108091e-26 4.82216335e-09 1.98508243e-09] [-4.17611596e-09 -2.41108168e-09 1.98508243e-09] [-4.17611596e-09 2.41108168e-09 -1.98508243e-09] [ 4.17611596e-09 2.41108168e-09 -1.98508243e-09] [ 8.73391422e-25 -4.82216335e-09 -1.98508243e-09] [ 1.96396119e-09 1.35570211e-09 -1.64822576e-09] [-2.15605306e-09 1.02298922e-09 -1.64822576e-09] [ 1.92091876e-10 -2.37869134e-09 -1.64822576e-09] [ 1.92091876e-10 2.37869134e-09 1.64822576e-09] [ 1.96396119e-09 -1.35570211e-09 1.64822576e-09] [-2.15605306e-09 -1.02298922e-09 1.64822576e-09] [ 1.96396119e-09 1.35570211e-09 -1.64822576e-09] [-2.15605306e-09 1.02298922e-09 -1.64822576e-09] [ 1.92091876e-10 -2.37869134e-09 -1.64822576e-09] [ 1.92091876e-10 2.37869134e-09 1.64822576e-09] [ 1.96396119e-09 -1.35570211e-09 1.64822576e-09] [-2.15605306e-09 -1.02298922e-09 1.64822576e-09] [ 1.96396119e-09 1.35570211e-09 -1.64822576e-09] [-2.15605306e-09 1.02298922e-09 -1.64822576e-09] [ 1.92091876e-10 -2.37869134e-09 -1.64822576e-09] [ 1.92091876e-10 2.37869134e-09 1.64822576e-09] [ 1.96396119e-09 -1.35570211e-09 1.64822576e-09] [-2.15605306e-09 -1.02298922e-09 1.64822576e-09] [-1.96396119e-09 -1.35570211e-09 1.64822576e-09] [ 2.15605306e-09 -1.02298922e-09 1.64822576e-09] [-1.92091876e-10 2.37869134e-09 1.64822576e-09] [-1.92091876e-10 -2.37869134e-09 -1.64822576e-09] [-1.96396119e-09 1.35570211e-09 -1.64822576e-09] [ 2.15605306e-09 1.02298922e-09 -1.64822576e-09] [-1.96396119e-09 -1.35570211e-09 1.64822576e-09] [ 2.15605306e-09 -1.02298922e-09 1.64822576e-09] [-1.92091876e-10 2.37869134e-09 1.64822576e-09] [-1.92091876e-10 -2.37869134e-09 -1.64822576e-09] [-1.96396119e-09 1.35570211e-09 -1.64822576e-09] [ 2.15605306e-09 1.02298922e-09 -1.64822576e-09] [-1.96396119e-09 -1.35570211e-09 1.64822576e-09] [ 2.15605306e-09 -1.02298922e-09 1.64822576e-09] [-1.92091876e-10 2.37869134e-09 1.64822576e-09] [-1.92091876e-10 -2.37869134e-09 -1.64822576e-09] [-1.96396119e-09 1.35570211e-09 -1.64822576e-09] [ 2.15605306e-09 1.02298922e-09 -1.64822576e-09]] stress = [-2.95755096e-11 -2.95755096e-11 -5.33312426e-11 -1.24181179e-26 -5.85993979e-27 7.66173558e-27] energy per atom = -8.92779548936623 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0