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 09:14:21 -114.782199 2.3909 BFGS: 1 09:14:21 -115.587467 2.2967 BFGS: 2 09:14:21 -116.520323 2.1754 BFGS: 3 09:14:21 -117.247063 2.0667 BFGS: 4 09:14:21 -117.824062 1.9690 BFGS: 5 09:14:21 -118.293037 2.0219 BFGS: 6 09:14:21 -118.681161 1.9905 BFGS: 7 09:14:22 -119.033698 1.9431 BFGS: 8 09:14:22 -119.347854 1.9031 BFGS: 9 09:14:22 -119.633777 1.8659 BFGS: 10 09:14:22 -119.896611 1.8502 BFGS: 11 09:14:22 -120.140919 1.8347 BFGS: 12 09:14:22 -120.374639 1.7985 BFGS: 13 09:14:22 -120.607258 1.7543 BFGS: 14 09:14:22 -120.845224 1.7092 BFGS: 15 09:14:22 -121.326280 1.6550 BFGS: 16 09:14:22 -121.576067 1.6022 BFGS: 17 09:14:23 -121.830109 1.6153 BFGS: 18 09:14:23 -122.088372 1.7783 BFGS: 19 09:14:23 -122.350699 1.9125 BFGS: 20 09:14:23 -122.616969 2.0142 BFGS: 21 09:14:23 -122.887235 2.0803 BFGS: 22 09:14:23 -123.161833 2.1097 BFGS: 23 09:14:23 -123.441393 2.1027 BFGS: 24 09:14:23 -123.726437 2.0619 BFGS: 25 09:14:23 -124.004152 2.1398 BFGS: 26 09:14:23 -124.278293 2.2068 BFGS: 27 09:14:23 -124.551518 2.2831 BFGS: 28 09:14:23 -124.827217 2.3599 BFGS: 29 09:14:23 -125.106685 2.4370 BFGS: 30 09:14:24 -125.389976 2.5131 BFGS: 31 09:14:24 -125.675660 2.5869 BFGS: 32 09:14:24 -125.960476 2.6566 BFGS: 33 09:14:24 -126.238765 2.7200 BFGS: 34 09:14:24 -126.508412 2.7713 BFGS: 35 09:14:24 -126.768932 2.8009 BFGS: 36 09:14:24 -127.023197 2.8029 BFGS: 37 09:14:24 -127.292249 2.8119 BFGS: 38 09:14:24 -127.651360 2.9303 BFGS: 39 09:14:24 -128.116903 2.9876 BFGS: 40 09:14:24 -128.885013 2.9707 BFGS: 41 09:14:24 -129.507614 2.9022 BFGS: 42 09:14:24 -130.048506 2.7012 BFGS: 43 09:14:24 -130.479777 2.3321 BFGS: 44 09:14:24 -130.751878 1.8579 BFGS: 45 09:14:25 -130.671901 4.2337 BFGS: 46 09:14:25 -130.762404 4.1558 BFGS: 47 09:14:25 -130.840137 1.9936 BFGS: 48 09:14:25 -131.015452 1.6707 BFGS: 49 09:14:25 -131.224490 3.9552 BFGS: 50 09:14:25 -131.501216 2.7762 BFGS: 51 09:14:25 -131.735787 2.1899 BFGS: 52 09:14:25 -131.951771 1.7271 BFGS: 53 09:14:25 -132.193522 1.3693 BFGS: 54 09:14:25 -132.484404 1.3026 BFGS: 55 09:14:25 -132.761838 1.3242 BFGS: 56 09:14:25 -133.021969 1.3288 BFGS: 57 09:14:25 -133.258276 1.2903 BFGS: 58 09:14:26 -133.466846 1.2157 BFGS: 59 09:14:26 -133.646097 1.1144 BFGS: 60 09:14:26 -133.803340 1.0558 BFGS: 61 09:14:26 -133.930670 1.1628 BFGS: 62 09:14:26 -134.030726 1.2846 BFGS: 63 09:14:26 -134.107592 1.4107 BFGS: 64 09:14:26 -134.169279 1.5246 BFGS: 65 09:14:26 -134.232395 1.6164 BFGS: 66 09:14:26 -134.310167 1.6097 BFGS: 67 09:14:26 -134.388900 1.3749 BFGS: 68 09:14:26 -134.421733 0.7325 BFGS: 69 09:14:26 -134.437049 0.7582 BFGS: 70 09:14:26 -134.441253 0.7237 BFGS: 71 09:14:26 -134.444868 0.6833 BFGS: 72 09:14:26 -134.449768 0.6523 BFGS: 73 09:14:26 -134.457441 0.6418 BFGS: 74 09:14:26 -134.463802 0.6704 BFGS: 75 09:14:26 -134.467144 0.7069 BFGS: 76 09:14:26 -134.468322 0.7323 BFGS: 77 09:14:26 -134.468819 0.7533 BFGS: 78 09:14:27 -134.469034 0.7764 BFGS: 79 09:14:27 -134.469094 0.7818 BFGS: 80 09:14:27 -134.469384 0.8077 BFGS: 81 09:14:27 -134.469744 0.8304 BFGS: 82 09:14:27 -134.470821 0.8808 BFGS: 83 09:14:27 -134.472503 0.9374 BFGS: 84 09:14:27 -134.474430 0.9761 BFGS: 85 09:14:27 -134.475449 0.9657 BFGS: 86 09:14:27 -134.475795 0.9376 BFGS: 87 09:14:27 -134.476006 0.9170 BFGS: 88 09:14:27 -134.476504 0.8848 BFGS: 89 09:14:27 -134.477775 0.8330 BFGS: 90 09:14:27 -134.481139 0.7456 BFGS: 91 09:14:27 -134.489807 0.5999 BFGS: 92 09:14:27 -134.511580 0.5206 BFGS: 93 09:14:28 -134.544144 0.5432 BFGS: 94 09:14:28 -134.576665 0.5372 BFGS: 95 09:14:28 -134.610598 0.5184 BFGS: 96 09:14:28 -134.645403 0.4874 BFGS: 97 09:14:28 -134.680118 0.4455 BFGS: 98 09:14:28 -134.713446 0.3925 BFGS: 99 09:14:28 -134.743953 0.3288 BFGS: 100 09:14:28 -134.769987 0.2540 BFGS: 101 09:14:28 -134.789780 0.1678 BFGS: 102 09:14:28 -134.801263 0.0682 BFGS: 103 09:14:28 -134.803108 0.0219 BFGS: 104 09:14:28 -134.803137 0.0137 BFGS: 105 09:14:28 -134.803152 0.0015 BFGS: 106 09:14:28 -134.803151 0.0015 BFGS: 107 09:14:28 -134.803152 0.0002 BFGS: 108 09:14:29 -134.803152 0.0000 BFGS: 109 09:14:29 -134.803152 0.0000 BFGS: 110 09:14:29 -134.803152 0.0000 BFGS: 111 09:14:29 -134.803152 0.0000 BFGS: 112 09:14:29 -134.803152 0.0000 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