element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 00:11:02 -200.774537 3.0169 BFGS: 1 00:11:02 -202.745129 2.5730 BFGS: 2 00:11:02 -204.976650 2.1234 BFGS: 3 00:11:02 -207.059990 2.1610 BFGS: 4 00:11:02 -208.927949 2.4442 BFGS: 5 00:11:02 -209.680739 1.4918 BFGS: 6 00:11:02 -209.178260 9.5274 BFGS: 7 00:11:02 -210.144927 0.6791 BFGS: 8 00:11:02 -210.261546 0.5287 BFGS: 9 00:11:02 -210.420976 0.6132 BFGS: 10 00:11:03 -210.558854 0.7412 BFGS: 11 00:11:03 -210.673619 0.7194 BFGS: 12 00:11:03 -210.749537 0.5685 BFGS: 13 00:11:03 -210.782520 0.4337 BFGS: 14 00:11:03 -210.859585 0.6436 BFGS: 15 00:11:03 -211.089207 3.8436 BFGS: 16 00:11:03 -211.157281 1.2847 BFGS: 17 00:11:03 -211.473254 1.1821 BFGS: 18 00:11:03 -211.072189 5.7488 BFGS: 19 00:11:03 -211.593995 0.8766 BFGS: 20 00:11:03 -211.620675 0.2901 BFGS: 21 00:11:03 -211.634410 0.2004 BFGS: 22 00:11:03 -211.636626 0.2122 BFGS: 23 00:11:03 -211.639827 0.2360 BFGS: 24 00:11:03 -211.646367 0.3348 BFGS: 25 00:11:03 -211.651722 0.2873 BFGS: 26 00:11:03 -211.655439 0.2017 BFGS: 27 00:11:03 -211.657542 0.1652 BFGS: 28 00:11:03 -211.660930 0.1985 BFGS: 29 00:11:03 -211.666462 0.3242 BFGS: 30 00:11:03 -211.672193 0.3793 BFGS: 31 00:11:03 -211.678185 0.3942 BFGS: 32 00:11:03 -211.684245 0.3829 BFGS: 33 00:11:03 -211.690138 0.3524 BFGS: 34 00:11:03 -211.695621 0.3069 BFGS: 35 00:11:03 -211.700449 0.2491 BFGS: 36 00:11:03 -211.704392 0.1801 BFGS: 37 00:11:04 -211.707232 0.1003 BFGS: 38 00:11:04 -211.708776 0.0622 BFGS: 39 00:11:04 -211.709145 0.0441 BFGS: 40 00:11:04 -211.709548 0.0613 BFGS: 41 00:11:04 -211.710730 0.0988 BFGS: 42 00:11:04 -211.712500 0.1032 BFGS: 43 00:11:04 -211.715033 0.0469 BFGS: 44 00:11:04 -211.716591 0.0310 BFGS: 45 00:11:04 -211.717038 0.0250 BFGS: 46 00:11:04 -211.717258 0.0422 BFGS: 47 00:11:04 -211.717440 0.0494 BFGS: 48 00:11:04 -211.718098 0.0613 BFGS: 49 00:11:04 -211.719084 0.0622 BFGS: 50 00:11:04 -211.720614 0.0470 BFGS: 51 00:11:04 -211.722199 0.0249 BFGS: 52 00:11:04 -211.723805 0.0265 BFGS: 53 00:11:04 -211.726409 0.0277 BFGS: 54 00:11:04 -211.730554 0.0630 BFGS: 55 00:11:04 -211.737815 0.2525 BFGS: 56 00:11:04 -211.743659 0.6886 BFGS: 57 00:11:04 -211.756173 0.5006 BFGS: 58 00:11:04 -211.769050 0.6076 BFGS: 59 00:11:04 -211.835795 0.4218 BFGS: 60 00:11:04 -212.051325 1.6498 BFGS: 61 00:11:04 -211.164930 8.8756 BFGS: 62 00:11:04 -212.020835 2.6700 BFGS: 63 00:11:04 -212.110626 2.3297 BFGS: 64 00:11:05 -212.221910 1.5526 BFGS: 65 00:11:05 -212.216538 0.9675 BFGS: 66 00:11:05 -212.235491 0.3864 BFGS: 67 00:11:05 -212.252873 0.3023 BFGS: 68 00:11:05 -212.262180 0.3902 BFGS: 69 00:11:05 -212.268762 0.2852 BFGS: 70 00:11:05 -212.273917 0.1927 BFGS: 71 00:11:05 -212.278131 0.1615 BFGS: 72 00:11:05 -212.281327 0.1126 BFGS: 73 00:11:05 -212.282882 0.0841 BFGS: 74 00:11:05 -212.282984 0.0433 BFGS: 75 00:11:05 -212.282985 0.0281 BFGS: 76 00:11:05 -212.282981 0.0291 BFGS: 77 00:11:05 -212.282962 0.0307 BFGS: 78 00:11:05 -212.282955 0.0306 BFGS: 79 00:11:05 -212.282952 0.0302 BFGS: 80 00:11:05 -212.282953 0.0294 BFGS: 81 00:11:05 -212.282961 0.0303 BFGS: 82 00:11:05 -212.282984 0.0328 BFGS: 83 00:11:05 -212.283041 0.0353 BFGS: 84 00:11:05 -212.283144 0.0337 BFGS: 85 00:11:05 -212.283263 0.0232 BFGS: 86 00:11:05 -212.283329 0.0089 BFGS: 87 00:11:05 -212.283347 0.0019 BFGS: 88 00:11:05 -212.283351 0.0001 BFGS: 89 00:11:05 -212.283351 0.0000 BFGS: 90 00:11:06 -212.283351 0.0000 BFGS: 91 00:11:06 -212.283351 0.0000 BFGS: 92 00:11:06 -212.283351 0.0000 BFGS: 93 00:11:06 -212.283351 0.0000 Minimization converged after 93 steps. Maximum force component: 5.4652424555700175e-09 eV/Angstrom Maximum stress component: 7.989265792361512e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.23342400e-01 3.90407771e-32 0.00000000e+00] [1.00000000e+00 6.23342400e-01 3.61533508e-34] [3.76657600e-01 3.76657600e-01 0.00000000e+00] [3.76657600e-01 0.00000000e+00 2.88510832e-34] [1.00000000e+00 3.76657600e-01 0.00000000e+00] [6.23342400e-01 6.23342400e-01 0.00000000e+00] [8.06103693e-01 1.93896307e-01 0.00000000e+00] [8.06103693e-01 6.12207387e-01 0.00000000e+00] [3.87792613e-01 1.93896307e-01 0.00000000e+00] [1.93896307e-01 8.06103693e-01 1.56017730e-34] [1.93896307e-01 3.87792613e-01 0.00000000e+00] [6.12207387e-01 8.06103693e-01 0.00000000e+00] [4.27346458e-01 5.72653542e-01 4.24782047e-35] [4.27346458e-01 8.54692917e-01 2.40717186e-35] [1.45307083e-01 5.72653542e-01 1.16628670e-34] [5.72653542e-01 4.27346458e-01 3.76997901e-35] [5.72653542e-01 1.45307083e-01 1.01891407e-34] [8.54692917e-01 4.27346458e-01 0.00000000e+00] [7.62328949e-01 2.37671051e-01 5.00000000e-01] [7.62328949e-01 5.24657897e-01 5.00000000e-01] [4.75342103e-01 2.37671051e-01 5.00000000e-01] [2.37671051e-01 7.62328949e-01 5.00000000e-01] [2.37671051e-01 4.75342103e-01 5.00000000e-01] [5.24657897e-01 7.62328949e-01 5.00000000e-01] [6.73783664e-01 1.28543733e-01 7.83472672e-01] [8.71456267e-01 5.45239931e-01 7.83472672e-01] [4.54760069e-01 3.26216336e-01 7.83472672e-01] [3.26216336e-01 8.71456267e-01 7.83472672e-01] [1.28543733e-01 4.54760069e-01 7.83472672e-01] [5.45239931e-01 6.73783664e-01 7.83472672e-01] [1.28543733e-01 6.73783664e-01 2.16527328e-01] [5.45239931e-01 8.71456267e-01 2.16527328e-01] [3.26216336e-01 4.54760069e-01 2.16527328e-01] [8.71456267e-01 3.26216336e-01 2.16527328e-01] [4.54760069e-01 1.28543733e-01 2.16527328e-01] [6.73783664e-01 5.45239931e-01 2.16527328e-01]] cellpar = Cell([[12.58878085502262, 4.0535757654789906e-18, -5.3855367025634114e-36], [-6.29439042751131, 10.902204023124767, 3.8216508221821744e-36], [1.7108971843251957e-35, -1.9104308591885766e-35, 3.8987160401155423]]) forces = [[ 1.54361492e-10 9.55726441e-29 -6.60365359e-47] [-7.71807459e-11 1.33680973e-10 -2.05036311e-30] [-7.71807459e-11 -1.33680973e-10 -4.10072622e-30] [-1.54361492e-10 -4.97042573e-29 4.10072622e-30] [ 7.71807459e-11 -1.33680973e-10 4.10072622e-30] [ 7.71807459e-11 1.33680973e-10 -9.22663399e-30] [-2.49012489e-09 1.43767427e-09 1.21415235e-45] [ 4.18131853e-25 -2.87534855e-09 -9.22663399e-30] [ 2.49012489e-09 1.43767427e-09 2.05036311e-30] [ 2.49012489e-09 -1.43767427e-09 -1.21415235e-45] [-9.27194951e-26 2.87534855e-09 2.97731593e-46] [-2.49012489e-09 -1.43767427e-09 1.64029049e-29] [ 8.67091225e-10 -5.00615352e-10 -4.22782349e-46] [-3.00732237e-26 1.00123070e-09 4.10072622e-30] [-8.67091225e-10 -5.00615352e-10 -8.20145244e-30] [-8.67091225e-10 5.00615352e-10 4.22782349e-46] [-1.76721929e-25 -1.00123070e-09 1.84532680e-29] [ 8.67091225e-10 5.00615352e-10 -4.10072622e-30] [ 1.91426407e-09 -1.10520088e-09 4.10072622e-30] [-5.99051701e-26 2.21040176e-09 -1.12769971e-29] [-1.91426407e-09 -1.10520088e-09 -2.05036311e-29] [-1.91426407e-09 1.10520088e-09 8.20145244e-30] [ 5.99051701e-26 -2.21040176e-09 -2.28878839e-46] [ 1.91426407e-09 1.10520088e-09 1.64029049e-29] [ 5.72935276e-10 -3.08486834e-09 -5.46524246e-09] [ 2.38510671e-09 2.03861068e-09 -5.46524246e-09] [-2.95804199e-09 1.04625767e-09 -5.46524246e-09] [-5.72935276e-10 3.08486834e-09 -5.46524246e-09] [-2.38510671e-09 -2.03861068e-09 -5.46524246e-09] [ 2.95804199e-09 -1.04625767e-09 -5.46524246e-09] [-2.95804199e-09 -1.04625767e-09 5.46524246e-09] [ 5.72935276e-10 3.08486834e-09 5.46524246e-09] [ 2.38510671e-09 -2.03861068e-09 5.46524246e-09] [ 2.95804199e-09 1.04625767e-09 5.46524246e-09] [-5.72935276e-10 -3.08486834e-09 5.46524246e-09] [-2.38510671e-09 2.03861068e-09 5.46524246e-09]] stress = [-7.66995312e-11 -7.66995312e-11 -7.98926579e-11 -3.08074025e-46 3.23015708e-46 -1.27978157e-26] energy per atom = -5.800753129131285 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 00:11:07 -199.282344 10.4574 BFGS: 1 00:11:07 -203.184036 3.1747 BFGS: 2 00:11:07 -205.673983 2.4687 BFGS: 3 00:11:07 -207.791273 1.7845 BFGS: 4 00:11:07 -208.337941 3.5354 BFGS: 5 00:11:08 -209.392352 4.3363 BFGS: 6 00:11:08 -209.402414 6.8970 BFGS: 7 00:11:08 -208.119199 17.1777 BFGS: 8 00:11:08 -210.278728 2.2854 BFGS: 9 00:11:08 -210.434789 3.2809 BFGS: 10 00:11:08 -210.653746 0.7387 BFGS: 11 00:11:08 -210.778117 1.0775 BFGS: 12 00:11:08 -211.011532 0.5772 BFGS: 13 00:11:08 -211.060704 0.7493 BFGS: 14 00:11:08 -211.092221 0.2649 BFGS: 15 00:11:08 -211.099428 0.3149 BFGS: 16 00:11:08 -211.103637 0.2926 BFGS: 17 00:11:08 -211.107504 0.2379 BFGS: 18 00:11:08 -211.110287 0.1821 BFGS: 19 00:11:08 -211.110607 0.2313 BFGS: 20 00:11:08 -211.113784 0.1796 BFGS: 21 00:11:08 -211.117904 0.1352 BFGS: 22 00:11:08 -211.127687 0.1580 BFGS: 23 00:11:08 -211.135332 0.1606 BFGS: 24 00:11:08 -211.142462 0.1532 BFGS: 25 00:11:08 -211.148948 0.1381 BFGS: 26 00:11:08 -211.154462 0.1254 BFGS: 27 00:11:08 -211.158697 0.1078 BFGS: 28 00:11:08 -211.161425 0.0811 BFGS: 29 00:11:08 -211.162528 0.0542 BFGS: 30 00:11:08 -211.162791 0.0610 BFGS: 31 00:11:08 -211.163853 0.0840 BFGS: 32 00:11:08 -211.165239 0.1156 BFGS: 33 00:11:09 -211.167359 0.1779 BFGS: 34 00:11:09 -211.169917 0.2116 BFGS: 35 00:11:09 -211.176922 0.3212 BFGS: 36 00:11:09 -211.204349 0.4577 BFGS: 37 00:11:09 -211.210798 1.1400 BFGS: 38 00:11:09 -211.210882 0.7908 BFGS: 39 00:11:09 -211.226676 0.3569 BFGS: 40 00:11:09 -211.234353 0.5557 BFGS: 41 00:11:09 -211.241555 0.3538 BFGS: 42 00:11:09 -211.249091 0.1079 BFGS: 43 00:11:09 -211.251969 0.1930 BFGS: 44 00:11:09 -211.256356 0.1774 BFGS: 45 00:11:09 -211.257174 0.0806 BFGS: 46 00:11:09 -211.257446 0.0177 BFGS: 47 00:11:09 -211.257550 0.0211 BFGS: 48 00:11:09 -211.257787 0.0270 BFGS: 49 00:11:09 -211.258157 0.0423 BFGS: 50 00:11:09 -211.258772 0.0473 BFGS: 51 00:11:09 -211.259308 0.0307 BFGS: 52 00:11:09 -211.259516 0.0081 BFGS: 53 00:11:09 -211.259537 0.0005 BFGS: 54 00:11:09 -211.259535 0.0003 BFGS: 55 00:11:09 -211.259534 0.0001 BFGS: 56 00:11:09 -211.259534 0.0000 BFGS: 57 00:11:09 -211.259534 0.0000 BFGS: 58 00:11:09 -211.259534 0.0000 BFGS: 59 00:11:09 -211.259534 0.0000 BFGS: 60 00:11:10 -211.259534 0.0000 BFGS: 61 00:11:10 -211.259534 0.0000 BFGS: 62 00:11:10 -211.259534 0.0000 BFGS: 63 00:11:10 -211.259534 0.0000 Minimization converged after 63 steps. Maximum force component: 3.0705097415423854e-09 eV/Angstrom Maximum stress component: 9.136761148291967e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.31090666e-01 1.75300659e-32 5.41158294e-34] [1.00000000e+00 6.31090666e-01 7.11240061e-34] [3.68909334e-01 3.68909334e-01 0.00000000e+00] [3.68909334e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.68909334e-01 6.24152092e-34] [6.31090666e-01 6.31090666e-01 0.00000000e+00] [5.90784009e-01 4.09215991e-01 8.75762852e-34] [5.90784009e-01 1.81568019e-01 0.00000000e+00] [8.18431981e-01 4.09215991e-01 0.00000000e+00] [4.09215991e-01 5.90784009e-01 0.00000000e+00] [4.09215991e-01 8.18431981e-01 0.00000000e+00] [1.81568019e-01 5.90784009e-01 0.00000000e+00] [2.22101574e-01 7.77898426e-01 0.00000000e+00] [2.22101574e-01 4.44203147e-01 0.00000000e+00] [5.55796853e-01 7.77898426e-01 4.06474563e-36] [7.77898426e-01 2.22101574e-01 5.74983145e-35] [7.77898426e-01 5.55796853e-01 7.08262436e-35] [4.44203147e-01 2.22101574e-01 0.00000000e+00] [5.58617301e-01 4.41382699e-01 5.00000000e-01] [5.58617301e-01 1.17234602e-01 5.00000000e-01] [8.82765398e-01 4.41382699e-01 5.00000000e-01] [4.41382699e-01 5.58617301e-01 5.00000000e-01] [4.41382699e-01 8.82765398e-01 5.00000000e-01] [1.17234602e-01 5.58617301e-01 5.00000000e-01] [5.34912478e-01 8.76389695e-01 2.04184331e-01] [1.23610305e-01 6.58522783e-01 2.04184331e-01] [3.41477217e-01 4.65087522e-01 2.04184331e-01] [4.65087522e-01 1.23610305e-01 2.04184331e-01] [8.76389695e-01 3.41477217e-01 2.04184331e-01] [6.58522783e-01 5.34912478e-01 2.04184331e-01] [8.76389695e-01 5.34912478e-01 7.95815669e-01] [6.58522783e-01 1.23610305e-01 7.95815669e-01] [4.65087522e-01 3.41477217e-01 7.95815669e-01] [1.23610305e-01 4.65087522e-01 7.95815669e-01] [3.41477217e-01 8.76389695e-01 7.95815669e-01] [5.34912478e-01 6.58522783e-01 7.95815669e-01]] cellpar = Cell([[12.99051176684549, -2.1412235744894794e-17, 2.6146992628099525e-36], [-6.495255883422745, 11.250113198248865, 9.491219535478862e-36], [3.007211678937336e-36, -8.306779082875016e-37, 3.9924145695731585]]) forces = [[ 1.08467622e-10 -1.78786975e-28 3.14945977e-30] [-5.42338112e-11 9.39357164e-11 -1.04981992e-29] [-5.42338112e-11 -9.39357164e-11 -1.01081486e-46] [-1.08467622e-10 1.55120910e-28 5.24909962e-30] [ 5.42338112e-11 -9.39357164e-11 -4.19927970e-30] [ 5.42338112e-11 9.39357164e-11 4.19927970e-30] [ 1.26072013e-09 -7.27877108e-10 6.62698827e-30] [-3.55845622e-26 1.45575422e-09 6.82382950e-30] [-1.26072013e-09 -7.27877108e-10 -4.19927970e-30] [-1.26072013e-09 7.27877108e-10 -2.51956782e-29] [ 3.55845622e-26 -1.45575422e-09 -1.67971188e-29] [ 1.26072013e-09 7.27877108e-10 9.52417163e-46] [ 1.15107569e-10 -6.64573862e-11 -4.06214191e-47] [-8.91568215e-27 1.32914772e-10 1.27579993e-46] [-1.15107569e-10 -6.64573862e-11 1.02357443e-29] [-1.15107569e-10 6.64573862e-11 1.04981992e-29] [-1.20716215e-26 -1.32914772e-10 6.29891954e-30] [ 1.15107569e-10 6.64573862e-11 -4.19927970e-30] [-4.93441611e-10 2.84888647e-10 -1.04981992e-30] [-6.70664674e-26 -5.69777294e-10 -6.29891954e-30] [ 4.93441611e-10 2.84888647e-10 4.19927970e-30] [ 4.93441611e-10 -2.84888647e-10 -1.74135364e-46] [-7.83057165e-26 5.69777294e-10 -4.19927970e-30] [-4.93441611e-10 -2.84888647e-10 8.39855939e-30] [ 3.07050974e-09 -3.60133436e-10 2.19014527e-09] [-1.22337017e-09 2.83920616e-09 2.19014527e-09] [-1.84713958e-09 -2.47907272e-09 2.19014527e-09] [-3.07050974e-09 3.60133436e-10 2.19014527e-09] [ 1.22337017e-09 -2.83920616e-09 2.19014527e-09] [ 1.84713958e-09 2.47907272e-09 2.19014527e-09] [-1.84713958e-09 2.47907272e-09 -2.19014527e-09] [ 3.07050974e-09 3.60133436e-10 -2.19014527e-09] [-1.22337017e-09 -2.83920616e-09 -2.19014527e-09] [ 1.84713958e-09 -2.47907272e-09 -2.19014527e-09] [-3.07050974e-09 -3.60133436e-10 -2.19014527e-09] [ 1.22337017e-09 2.83920616e-09 -2.19014527e-09]] stress = [-8.08545226e-11 -8.08545226e-11 -9.13676115e-11 -9.36713194e-32 4.70572989e-47 -1.07483620e-26] energy per atom = -5.7723137634252675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1