element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:18:27 -70.445178 0.8000 BFGS: 1 16:18:27 -70.494755 0.7872 BFGS: 2 16:18:27 -70.614978 0.7485 BFGS: 3 16:18:27 -70.678804 0.7194 BFGS: 4 16:18:27 -70.735491 0.6825 BFGS: 5 16:18:27 -70.792824 0.6399 BFGS: 6 16:18:27 -70.850115 0.5823 BFGS: 7 16:18:27 -70.905357 0.5066 BFGS: 8 16:18:27 -70.957063 0.4710 BFGS: 9 16:18:27 -70.993535 0.3882 BFGS: 10 16:18:27 -71.020823 0.3056 BFGS: 11 16:18:27 -71.038500 0.2272 BFGS: 12 16:18:27 -71.047329 0.1958 BFGS: 13 16:18:27 -71.059975 0.1875 BFGS: 14 16:18:27 -71.071678 0.1869 BFGS: 15 16:18:27 -71.080257 0.1872 BFGS: 16 16:18:27 -71.087208 0.1833 BFGS: 17 16:18:27 -71.096896 0.1895 BFGS: 18 16:18:27 -71.110375 0.2201 BFGS: 19 16:18:27 -71.123039 0.1832 BFGS: 20 16:18:27 -71.131474 0.1262 BFGS: 21 16:18:27 -71.137153 0.2255 BFGS: 22 16:18:27 -71.141766 0.2678 BFGS: 23 16:18:27 -71.149230 0.2040 BFGS: 24 16:18:27 -71.155402 0.0924 BFGS: 25 16:18:27 -71.157968 0.0937 BFGS: 26 16:18:28 -71.160479 0.0945 BFGS: 27 16:18:28 -71.162519 0.0933 BFGS: 28 16:18:28 -71.164492 0.0824 BFGS: 29 16:18:28 -71.166366 0.0707 BFGS: 30 16:18:28 -71.168212 0.0886 BFGS: 31 16:18:28 -71.170119 0.0957 BFGS: 32 16:18:28 -71.172267 0.0958 BFGS: 33 16:18:28 -71.178806 0.1547 BFGS: 34 16:18:28 -71.187471 0.1615 BFGS: 35 16:18:28 -71.199828 0.2358 BFGS: 36 16:18:28 -71.214644 0.3337 BFGS: 37 16:18:28 -71.230715 0.4372 BFGS: 38 16:18:28 -71.256376 0.5682 BFGS: 39 16:18:28 -71.288681 0.6950 BFGS: 40 16:18:28 -71.329261 0.8098 BFGS: 41 16:18:28 -71.377692 0.8961 BFGS: 42 16:18:28 -71.434657 0.9426 BFGS: 43 16:18:28 -71.483883 0.9719 BFGS: 44 16:18:28 -71.548062 0.9874 BFGS: 45 16:18:28 -71.591623 1.0112 BFGS: 46 16:18:28 -71.616106 0.9010 BFGS: 47 16:18:28 -71.658285 0.8565 BFGS: 48 16:18:28 -71.737901 0.5646 BFGS: 49 16:18:28 -71.806866 0.4492 BFGS: 50 16:18:28 -71.848552 0.3086 BFGS: 51 16:18:28 -71.866154 0.2639 BFGS: 52 16:18:28 -71.875030 0.2337 BFGS: 53 16:18:28 -71.881965 0.1953 BFGS: 54 16:18:28 -71.886530 0.1923 BFGS: 55 16:18:28 -71.893676 0.1851 BFGS: 56 16:18:28 -71.905869 0.2312 BFGS: 57 16:18:28 -71.919170 0.2384 BFGS: 58 16:18:28 -71.932663 0.2084 BFGS: 59 16:18:28 -71.944681 0.1551 BFGS: 60 16:18:28 -71.954422 0.1654 BFGS: 61 16:18:28 -71.961330 0.1464 BFGS: 62 16:18:28 -71.964292 0.0957 BFGS: 63 16:18:28 -71.965498 0.0465 BFGS: 64 16:18:28 -71.965992 0.0340 BFGS: 65 16:18:28 -71.966104 0.0381 BFGS: 66 16:18:28 -71.966219 0.0414 BFGS: 67 16:18:28 -71.966358 0.0424 BFGS: 68 16:18:28 -71.966753 0.0480 BFGS: 69 16:18:29 -71.967277 0.0563 BFGS: 70 16:18:29 -71.967862 0.0444 BFGS: 71 16:18:29 -71.968125 0.0191 BFGS: 72 16:18:29 -71.968181 0.0062 BFGS: 73 16:18:29 -71.968189 0.0043 BFGS: 74 16:18:29 -71.968192 0.0044 BFGS: 75 16:18:29 -71.968193 0.0045 BFGS: 76 16:18:29 -71.968194 0.0045 BFGS: 77 16:18:29 -71.968194 0.0045 BFGS: 78 16:18:29 -71.968194 0.0045 BFGS: 79 16:18:29 -71.968195 0.0045 BFGS: 80 16:18:29 -71.968195 0.0044 BFGS: 81 16:18:29 -71.968197 0.0046 BFGS: 82 16:18:29 -71.968200 0.0055 BFGS: 83 16:18:29 -71.968205 0.0051 BFGS: 84 16:18:29 -71.968208 0.0028 BFGS: 85 16:18:29 -71.968209 0.0007 BFGS: 86 16:18:29 -71.968209 0.0002 BFGS: 87 16:18:29 -71.968209 0.0001 BFGS: 88 16:18:29 -71.968209 0.0000 BFGS: 89 16:18:29 -71.968209 0.0000 BFGS: 90 16:18:29 -71.968209 0.0000 BFGS: 91 16:18:29 -71.968209 0.0000 BFGS: 92 16:18:29 -71.968209 0.0000 Minimization converged after 92 steps. Maximum force component: 5.545341003001359e-09 eV/Angstrom Maximum stress component: 1.732149556323441e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.56535822e-01 2.06940931e-32 8.53833933e-01] [4.34641783e-02 0.00000000e+00 1.46166067e-01] [4.56535822e-01 5.00000000e-01 8.53833933e-01] [5.43464178e-01 5.00000000e-01 1.46166067e-01] [4.33572048e-01 2.38777998e-32 6.63028335e-01] [5.66427952e-01 1.35307532e-32 3.36971665e-01] [9.33572048e-01 5.00000000e-01 6.63028335e-01] [6.64279522e-02 5.00000000e-01 3.36971665e-01] [7.90961702e-01 5.05164701e-32 1.60349652e-02] [2.09038298e-01 1.59185332e-33 9.83965035e-01] [2.90961702e-01 5.00000000e-01 1.60349652e-02] [7.09038298e-01 5.00000000e-01 9.83965035e-01] [2.71461213e-01 0.00000000e+00 5.91006240e-01] [7.28538787e-01 2.30818731e-32 4.08993760e-01] [7.71461213e-01 5.00000000e-01 5.91006240e-01] [2.28538787e-01 5.00000000e-01 4.08993760e-01]] cellpar = Cell([[13.626012725197576, -6.45706206203688e-17, 0.651865373973858], [-1.66769009634647e-17, 3.8715726854993484, 2.87150502216345e-17], [1.003689854574486, 4.481808167329038e-17, 5.733298193969586]]) forces = [[ 1.73243122e-10 1.38525792e-26 1.69107792e-09] [-1.73243122e-10 -1.38525792e-26 -1.69107792e-09] [ 1.73243122e-10 1.38525792e-26 1.69107792e-09] [-1.73243122e-10 -1.38525792e-26 -1.69107792e-09] [-3.69035837e-09 6.73813115e-26 5.54534100e-09] [ 3.69035837e-09 -6.73813115e-26 -5.54534100e-09] [-3.69035837e-09 6.73813115e-26 5.54534100e-09] [ 3.69035837e-09 -6.73813115e-26 -5.54534100e-09] [ 3.25368096e-09 -6.49738972e-26 -5.52745782e-09] [-3.25368096e-09 6.49738972e-26 5.52745782e-09] [ 3.25368096e-09 -6.49738972e-26 -5.52745782e-09] [-3.25368096e-09 6.49738972e-26 5.52745782e-09] [ 2.47808008e-09 3.13592563e-27 1.82490246e-09] [-2.47808008e-09 -3.13592563e-27 -1.82490246e-09] [ 2.47808008e-09 3.13592563e-27 1.82490246e-09] [-2.47808008e-09 -3.13592563e-27 -1.82490246e-09]] stress = [-7.33473369e-11 -1.73214956e-10 6.13484882e-11 -1.90607571e-28 -4.68910163e-11 -2.68373242e-28] energy per atom = -4.4272783612052 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0