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 15:06:12 -200.774537 3.016910 BFGS: 1 15:06:12 -202.745129 2.573012 BFGS: 2 15:06:12 -204.976650 2.123396 BFGS: 3 15:06:12 -207.059990 2.160998 BFGS: 4 15:06:12 -208.927949 2.444219 BFGS: 5 15:06:12 -209.680739 1.491816 BFGS: 6 15:06:12 -209.178260 9.527434 BFGS: 7 15:06:13 -210.144927 0.679051 BFGS: 8 15:06:14 -210.261546 0.528725 BFGS: 9 15:06:15 -210.420976 0.613214 BFGS: 10 15:06:17 -210.558854 0.741216 BFGS: 11 15:06:18 -210.673619 0.719369 BFGS: 12 15:06:19 -210.749537 0.568524 BFGS: 13 15:06:20 -210.782520 0.433651 BFGS: 14 15:06:20 -210.859585 0.643649 BFGS: 15 15:06:21 -211.089207 3.843590 BFGS: 16 15:06:22 -211.157281 1.284664 BFGS: 17 15:06:23 -211.473254 1.182072 BFGS: 18 15:06:23 -211.072189 5.748844 BFGS: 19 15:06:24 -211.593995 0.876595 BFGS: 20 15:06:25 -211.620675 0.290061 BFGS: 21 15:06:25 -211.634410 0.200388 BFGS: 22 15:06:26 -211.636626 0.212180 BFGS: 23 15:06:26 -211.639827 0.236035 BFGS: 24 15:06:27 -211.646367 0.334774 BFGS: 25 15:06:28 -211.651722 0.287276 BFGS: 26 15:06:28 -211.655439 0.201682 BFGS: 27 15:06:29 -211.657542 0.165182 BFGS: 28 15:06:30 -211.660930 0.198511 BFGS: 29 15:06:30 -211.666462 0.324245 BFGS: 30 15:06:31 -211.672193 0.379317 BFGS: 31 15:06:31 -211.678185 0.394250 BFGS: 32 15:06:32 -211.684245 0.382891 BFGS: 33 15:06:32 -211.690138 0.352393 BFGS: 34 15:06:33 -211.695621 0.306937 BFGS: 35 15:06:33 -211.700449 0.249054 BFGS: 36 15:06:34 -211.704392 0.180103 BFGS: 37 15:06:34 -211.707232 0.100320 BFGS: 38 15:06:35 -211.708776 0.062173 BFGS: 39 15:06:35 -211.709145 0.044091 BFGS: 40 15:06:36 -211.709548 0.061323 BFGS: 41 15:06:37 -211.710730 0.098758 BFGS: 42 15:06:38 -211.712500 0.103185 BFGS: 43 15:06:39 -211.715033 0.046943 BFGS: 44 15:06:40 -211.716591 0.031029 BFGS: 45 15:06:40 -211.717038 0.024971 BFGS: 46 15:06:41 -211.717258 0.042216 BFGS: 47 15:06:42 -211.717440 0.049407 BFGS: 48 15:06:42 -211.718098 0.061326 BFGS: 49 15:06:42 -211.719084 0.062151 BFGS: 50 15:06:43 -211.720614 0.046981 BFGS: 51 15:06:43 -211.722199 0.024900 BFGS: 52 15:06:44 -211.723805 0.026471 BFGS: 53 15:06:44 -211.726409 0.027745 BFGS: 54 15:06:45 -211.730554 0.062993 BFGS: 55 15:06:46 -211.737815 0.252450 BFGS: 56 15:06:46 -211.743659 0.688572 BFGS: 57 15:06:46 -211.756173 0.500556 BFGS: 58 15:06:47 -211.769050 0.607601 BFGS: 59 15:06:48 -211.835795 0.421755 BFGS: 60 15:06:48 -212.051325 1.649824 BFGS: 61 15:06:48 -211.164930 8.875588 BFGS: 62 15:06:49 -212.020835 2.670007 BFGS: 63 15:06:49 -212.110626 2.329705 BFGS: 64 15:06:50 -212.221910 1.552557 BFGS: 65 15:06:50 -212.216538 0.967497 BFGS: 66 15:06:51 -212.235491 0.386354 BFGS: 67 15:06:51 -212.252873 0.302308 BFGS: 68 15:06:52 -212.262180 0.390207 BFGS: 69 15:06:52 -212.268762 0.285161 BFGS: 70 15:06:52 -212.273917 0.192700 BFGS: 71 15:06:53 -212.278131 0.161485 BFGS: 72 15:06:53 -212.281327 0.112613 BFGS: 73 15:06:54 -212.282882 0.084071 BFGS: 74 15:06:54 -212.282984 0.043341 BFGS: 75 15:06:54 -212.282985 0.028116 BFGS: 76 15:06:55 -212.282981 0.029135 BFGS: 77 15:06:55 -212.282962 0.030677 BFGS: 78 15:06:56 -212.282955 0.030615 BFGS: 79 15:06:56 -212.282952 0.030173 BFGS: 80 15:06:56 -212.282953 0.029356 BFGS: 81 15:06:57 -212.282961 0.030336 BFGS: 82 15:06:57 -212.282984 0.032845 BFGS: 83 15:06:57 -212.283041 0.035335 BFGS: 84 15:06:58 -212.283144 0.033747 BFGS: 85 15:06:58 -212.283263 0.023229 BFGS: 86 15:06:58 -212.283329 0.008919 BFGS: 87 15:06:59 -212.283347 0.001855 BFGS: 88 15:06:59 -212.283351 0.000142 BFGS: 89 15:06:59 -212.283351 0.000012 BFGS: 90 15:07:00 -212.283351 0.000002 BFGS: 91 15:07:01 -212.283351 0.000001 BFGS: 92 15:07:01 -212.283351 0.000000 BFGS: 93 15:07:01 -212.283351 0.000000 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 15:07:05 -199.282344 10.457397 BFGS: 1 15:07:06 -203.184036 3.174670 BFGS: 2 15:07:06 -205.673983 2.468740 BFGS: 3 15:07:07 -207.791273 1.784513 BFGS: 4 15:07:07 -208.337941 3.535438 BFGS: 5 15:07:08 -209.392352 4.336262 BFGS: 6 15:07:08 -209.402414 6.896981 BFGS: 7 15:07:08 -208.119199 17.177733 BFGS: 8 15:07:09 -210.278728 2.285377 BFGS: 9 15:07:09 -210.434789 3.280905 BFGS: 10 15:07:10 -210.653746 0.738687 BFGS: 11 15:07:10 -210.778117 1.077549 BFGS: 12 15:07:10 -211.011532 0.577167 BFGS: 13 15:07:11 -211.060704 0.749332 BFGS: 14 15:07:11 -211.092221 0.264906 BFGS: 15 15:07:11 -211.099428 0.314872 BFGS: 16 15:07:12 -211.103637 0.292584 BFGS: 17 15:07:12 -211.107504 0.237933 BFGS: 18 15:07:12 -211.110287 0.182052 BFGS: 19 15:07:13 -211.110607 0.231339 BFGS: 20 15:07:13 -211.113784 0.179638 BFGS: 21 15:07:13 -211.117904 0.135152 BFGS: 22 15:07:14 -211.127687 0.157985 BFGS: 23 15:07:14 -211.135332 0.160630 BFGS: 24 15:07:14 -211.142462 0.153196 BFGS: 25 15:07:14 -211.148948 0.138148 BFGS: 26 15:07:15 -211.154462 0.125429 BFGS: 27 15:07:15 -211.158697 0.107850 BFGS: 28 15:07:15 -211.161425 0.081085 BFGS: 29 15:07:15 -211.162528 0.054175 BFGS: 30 15:07:16 -211.162791 0.061002 BFGS: 31 15:07:16 -211.163853 0.083995 BFGS: 32 15:07:16 -211.165239 0.115630 BFGS: 33 15:07:17 -211.167359 0.177912 BFGS: 34 15:07:17 -211.169917 0.211604 BFGS: 35 15:07:17 -211.176922 0.321233 BFGS: 36 15:07:18 -211.204349 0.457674 BFGS: 37 15:07:18 -211.210798 1.140010 BFGS: 38 15:07:18 -211.210882 0.790771 BFGS: 39 15:07:18 -211.226676 0.356917 BFGS: 40 15:07:19 -211.234353 0.555709 BFGS: 41 15:07:19 -211.241555 0.353834 BFGS: 42 15:07:20 -211.249091 0.107931 BFGS: 43 15:07:20 -211.251969 0.192954 BFGS: 44 15:07:20 -211.256356 0.177368 BFGS: 45 15:07:21 -211.257174 0.080563 BFGS: 46 15:07:21 -211.257446 0.017678 BFGS: 47 15:07:21 -211.257550 0.021121 BFGS: 48 15:07:22 -211.257787 0.027028 BFGS: 49 15:07:22 -211.258157 0.042314 BFGS: 50 15:07:23 -211.258772 0.047292 BFGS: 51 15:07:23 -211.259308 0.030679 BFGS: 52 15:07:23 -211.259516 0.008072 BFGS: 53 15:07:24 -211.259537 0.000518 BFGS: 54 15:07:24 -211.259535 0.000337 BFGS: 55 15:07:25 -211.259534 0.000117 BFGS: 56 15:07:25 -211.259534 0.000025 BFGS: 57 15:07:25 -211.259534 0.000003 BFGS: 58 15:07:26 -211.259534 0.000001 BFGS: 59 15:07:26 -211.259534 0.000000 BFGS: 60 15:07:26 -211.259534 0.000000 BFGS: 61 15:07:27 -211.259534 0.000000 BFGS: 62 15:07:27 -211.259534 0.000000 BFGS: 63 15:07:28 -211.259534 0.000000 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