element(s): ['Ca', 'Si'] AFLOW prototype label: AB3_tI32_139_de_im Parameter names: ['a', 'c/a', 'z2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2357', '1.5706013', '0.17404885', '0.66561473', '0.31457079', '0.10554489'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.25 ] [0. 0. 0.17404885] [0.66561473 0. 0. ] [0.31457079 0.31457079 0.10554489]] spacegroup = 139 cell = [[7.2357, 0, 0], [0, 7.2357, 0], [0, 0, 11.3644]] ========================================= Step Time Energy fmax BFGS: 0 11:43:42 -114.782199 2.390937 BFGS: 1 11:43:42 -115.587467 2.296716 BFGS: 2 11:43:42 -116.520323 2.175446 BFGS: 3 11:43:42 -117.247063 2.066715 BFGS: 4 11:43:42 -117.824062 1.968960 BFGS: 5 11:43:42 -118.293037 2.021925 BFGS: 6 11:43:42 -118.681161 1.990520 BFGS: 7 11:43:42 -119.033698 1.943075 BFGS: 8 11:43:42 -119.347854 1.903059 BFGS: 9 11:43:42 -119.633777 1.865866 BFGS: 10 11:43:42 -119.896611 1.850184 BFGS: 11 11:43:42 -120.140919 1.834692 BFGS: 12 11:43:42 -120.374639 1.798510 BFGS: 13 11:43:42 -120.607258 1.754264 BFGS: 14 11:43:42 -120.845224 1.709247 BFGS: 15 11:43:42 -121.326280 1.655002 BFGS: 16 11:43:42 -121.576067 1.602172 BFGS: 17 11:43:43 -121.830109 1.615309 BFGS: 18 11:43:43 -122.088372 1.778284 BFGS: 19 11:43:43 -122.350699 1.912531 BFGS: 20 11:43:43 -122.616969 2.014159 BFGS: 21 11:43:43 -122.887235 2.080341 BFGS: 22 11:43:43 -123.161833 2.109692 BFGS: 23 11:43:43 -123.441393 2.102668 BFGS: 24 11:43:43 -123.726437 2.061916 BFGS: 25 11:43:43 -124.004152 2.139812 BFGS: 26 11:43:43 -124.278293 2.206823 BFGS: 27 11:43:43 -124.551518 2.283074 BFGS: 28 11:43:43 -124.827217 2.359933 BFGS: 29 11:43:43 -125.106685 2.436987 BFGS: 30 11:43:43 -125.389976 2.513140 BFGS: 31 11:43:43 -125.675660 2.586931 BFGS: 32 11:43:43 -125.960476 2.656640 BFGS: 33 11:43:43 -126.238765 2.720046 BFGS: 34 11:43:43 -126.508412 2.771286 BFGS: 35 11:43:43 -126.768932 2.800898 BFGS: 36 11:43:43 -127.023197 2.802889 BFGS: 37 11:43:43 -127.292249 2.811895 BFGS: 38 11:43:43 -127.651360 2.930277 BFGS: 39 11:43:43 -128.116903 2.987591 BFGS: 40 11:43:44 -128.885013 2.970684 BFGS: 41 11:43:44 -129.507614 2.902150 BFGS: 42 11:43:44 -130.048506 2.701172 BFGS: 43 11:43:44 -130.479777 2.332088 BFGS: 44 11:43:44 -130.751878 1.857949 BFGS: 45 11:43:44 -130.671901 4.233710 BFGS: 46 11:43:44 -130.762404 4.155821 BFGS: 47 11:43:44 -130.840137 1.993616 BFGS: 48 11:43:44 -131.015452 1.670735 BFGS: 49 11:43:44 -131.224490 3.955198 BFGS: 50 11:43:44 -131.501216 2.776231 BFGS: 51 11:43:44 -131.735787 2.189886 BFGS: 52 11:43:44 -131.951771 1.727076 BFGS: 53 11:43:44 -132.193522 1.369319 BFGS: 54 11:43:44 -132.484404 1.302578 BFGS: 55 11:43:44 -132.761838 1.324207 BFGS: 56 11:43:44 -133.021969 1.328821 BFGS: 57 11:43:44 -133.258276 1.290321 BFGS: 58 11:43:44 -133.466846 1.215664 BFGS: 59 11:43:44 -133.646097 1.114384 BFGS: 60 11:43:44 -133.803340 1.055757 BFGS: 61 11:43:44 -133.930670 1.162801 BFGS: 62 11:43:44 -134.030726 1.284634 BFGS: 63 11:43:44 -134.107592 1.410727 BFGS: 64 11:43:44 -134.169279 1.524599 BFGS: 65 11:43:44 -134.232395 1.616371 BFGS: 66 11:43:45 -134.310167 1.609722 BFGS: 67 11:43:45 -134.388900 1.374932 BFGS: 68 11:43:45 -134.421733 0.732455 BFGS: 69 11:43:45 -134.437049 0.758163 BFGS: 70 11:43:45 -134.441253 0.723722 BFGS: 71 11:43:45 -134.444868 0.683308 BFGS: 72 11:43:45 -134.449768 0.652284 BFGS: 73 11:43:45 -134.457441 0.641819 BFGS: 74 11:43:45 -134.463802 0.670430 BFGS: 75 11:43:45 -134.467144 0.706881 BFGS: 76 11:43:45 -134.468322 0.732305 BFGS: 77 11:43:45 -134.468819 0.753333 BFGS: 78 11:43:45 -134.469034 0.776389 BFGS: 79 11:43:45 -134.469094 0.781848 BFGS: 80 11:43:45 -134.469384 0.807744 BFGS: 81 11:43:45 -134.469744 0.830379 BFGS: 82 11:43:45 -134.470821 0.880837 BFGS: 83 11:43:45 -134.472503 0.937436 BFGS: 84 11:43:45 -134.474430 0.976101 BFGS: 85 11:43:45 -134.475449 0.965746 BFGS: 86 11:43:45 -134.475795 0.937582 BFGS: 87 11:43:45 -134.476006 0.917019 BFGS: 88 11:43:45 -134.476504 0.884810 BFGS: 89 11:43:45 -134.477775 0.833044 BFGS: 90 11:43:45 -134.481139 0.745625 BFGS: 91 11:43:45 -134.489807 0.599948 BFGS: 92 11:43:45 -134.511580 0.520584 BFGS: 93 11:43:45 -134.544144 0.543206 BFGS: 94 11:43:45 -134.576665 0.537236 BFGS: 95 11:43:45 -134.610598 0.518390 BFGS: 96 11:43:45 -134.645403 0.487420 BFGS: 97 11:43:46 -134.680118 0.445529 BFGS: 98 11:43:46 -134.713446 0.392539 BFGS: 99 11:43:46 -134.743953 0.328840 BFGS: 100 11:43:46 -134.769987 0.254022 BFGS: 101 11:43:46 -134.789780 0.167842 BFGS: 102 11:43:46 -134.801263 0.068177 BFGS: 103 11:43:46 -134.803108 0.021851 BFGS: 104 11:43:46 -134.803137 0.013735 BFGS: 105 11:43:46 -134.803152 0.001549 BFGS: 106 11:43:46 -134.803151 0.001514 BFGS: 107 11:43:46 -134.803152 0.000171 BFGS: 108 11:43:46 -134.803152 0.000048 BFGS: 109 11:43:46 -134.803152 0.000002 BFGS: 110 11:43:46 -134.803152 0.000000 BFGS: 111 11:43:46 -134.803152 0.000000 BFGS: 112 11:43:46 -134.803152 0.000000 Minimization converged after 112 steps. Maximum force component: 2.7550128422840097e-09 eV/Angstrom Maximum stress component: 9.758915898739301e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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 = [[9.38847381e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [5.10411201e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [6.03505963e-34 1.00000000e+00 1.59118583e-01] [0.00000000e+00 1.00000000e+00 8.40881417e-01] [5.00000000e-01 5.00000000e-01 6.59118583e-01] [5.00000000e-01 5.00000000e-01 3.40881417e-01] [6.62557185e-01 1.00000000e+00 1.00000000e+00] [3.37442815e-01 1.00000000e+00 1.00000000e+00] [5.78386214e-36 6.62557185e-01 1.00000000e+00] [0.00000000e+00 3.37442815e-01 1.00000000e+00] [1.62557185e-01 5.00000000e-01 5.00000000e-01] [8.37442815e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.62557185e-01 5.00000000e-01] [5.00000000e-01 8.37442815e-01 5.00000000e-01] [3.06473332e-01 3.06473332e-01 1.42548543e-01] [6.93526668e-01 6.93526668e-01 1.42548543e-01] [6.93526668e-01 3.06473332e-01 1.42548543e-01] [3.06473332e-01 6.93526668e-01 1.42548543e-01] [6.93526668e-01 3.06473332e-01 8.57451457e-01] [3.06473332e-01 6.93526668e-01 8.57451457e-01] [3.06473332e-01 3.06473332e-01 8.57451457e-01] [6.93526668e-01 6.93526668e-01 8.57451457e-01] [8.06473332e-01 8.06473332e-01 6.42548543e-01] [1.93526668e-01 1.93526668e-01 6.42548543e-01] [1.93526668e-01 8.06473332e-01 6.42548543e-01] [8.06473332e-01 1.93526668e-01 6.42548543e-01] [1.93526668e-01 8.06473332e-01 3.57451457e-01] [8.06473332e-01 1.93526668e-01 3.57451457e-01] [8.06473332e-01 8.06473332e-01 3.57451457e-01] [1.93526668e-01 1.93526668e-01 3.57451457e-01]] cellpar = Cell([[6.813165273309618, 5.70193408758812e-36, 1.5367216662817512e-32], [3.016712794699483e-35, 6.813165273309617, -1.0089423880513185e-17], [1.4233840753381996e-32, -1.5216852193078926e-17, 10.880987615764335]]) forces = [[ 2.09946864e-31 -1.32043778e-46 9.44194431e-29] [ 2.51936237e-31 2.10845292e-67 5.68246708e-64] [ 4.19893729e-31 -2.04067657e-46 1.45920958e-28] [ 4.19893729e-31 -1.20039798e-46 8.58358574e-29] [ 3.60393886e-42 -3.85299001e-27 2.75501284e-09] [-3.60393886e-42 3.85300050e-27 -2.75501284e-09] [ 3.60393886e-42 -3.85283255e-27 2.75501284e-09] [-3.60393886e-42 3.85283255e-27 -2.75501284e-09] [-1.60886533e-09 -8.39787457e-32 -3.62882452e-42] [ 1.60886533e-09 8.39787457e-32 3.62882452e-42] [-7.12368542e-45 -1.60886533e-09 2.38252319e-27] [ 7.12368542e-45 1.60886533e-09 -2.38252319e-27] [-1.60886533e-09 -1.34643502e-45 -1.67648159e-32] [ 1.60886533e-09 1.34643502e-45 1.67648159e-32] [-7.12368542e-45 -1.60886533e-09 2.38252319e-27] [ 7.12368542e-45 1.60886533e-09 -2.38252319e-27] [ 3.46809688e-10 3.46809688e-10 1.10978557e-09] [-3.46809688e-10 -3.46809688e-10 1.10978557e-09] [-3.46809688e-10 3.46809688e-10 1.10978557e-09] [ 3.46809688e-10 -3.46809688e-10 1.10978557e-09] [-3.46809688e-10 3.46809688e-10 -1.10978557e-09] [ 3.46809688e-10 -3.46809688e-10 -1.10978557e-09] [ 3.46809688e-10 3.46809688e-10 -1.10978557e-09] [-3.46809688e-10 -3.46809688e-10 -1.10978557e-09] [ 3.46809688e-10 3.46809688e-10 1.10978557e-09] [-3.46809688e-10 -3.46809688e-10 1.10978557e-09] [-3.46809688e-10 3.46809688e-10 1.10978557e-09] [ 3.46809688e-10 -3.46809688e-10 1.10978557e-09] [-3.46809688e-10 3.46809688e-10 -1.10978557e-09] [ 3.46809688e-10 -3.46809688e-10 -1.10978557e-09] [ 3.46809688e-10 3.46809688e-10 -1.10978557e-09] [-3.46809688e-10 -3.46809688e-10 -1.10978557e-09]] stress = [-4.88762139e-11 -4.88762139e-11 -9.75891590e-11 1.96405241e-26 -3.32531824e-33 7.38368976e-49] energy per atom = -4.131925196481691 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0