element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_f2hi_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2139', '0.44264707', '0.14765796', '0.86682448', '0.54461098', '0.14017105', '0.45438195', '0.46837408'] 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 = [[0.25 0.25 0.25 ] [0.89765796 0.89765796 0. ] [0.61682448 0.61682448 0. ] [0.29461098 0. 0. ] [0.89017105 0.20438195 0.21837408]] spacegroup = 126 cell = [[11.2139, 0, 0], [0, 11.2139, 0], [0, 0, 4.9638]] ========================================= Step Time Energy fmax BFGS: 0 16:11:21 -267.538546 7.744764 BFGS: 1 16:11:22 -270.216240 1.553532 BFGS: 2 16:11:22 -270.927461 1.163552 BFGS: 3 16:11:23 -271.705858 2.039592 BFGS: 4 16:11:24 -272.240489 1.798666 BFGS: 5 16:11:24 -272.485535 0.571428 BFGS: 6 16:11:25 -272.558020 0.360549 BFGS: 7 16:11:25 -272.614445 0.383170 BFGS: 8 16:11:26 -272.631832 0.430917 BFGS: 9 16:11:26 -272.643123 0.367596 BFGS: 10 16:11:27 -272.659441 0.308277 BFGS: 11 16:11:27 -272.664890 0.317932 BFGS: 12 16:11:28 -272.673088 0.345414 BFGS: 13 16:11:29 -272.683165 0.382130 BFGS: 14 16:11:29 -272.694144 0.385821 BFGS: 15 16:11:30 -272.706569 0.382367 BFGS: 16 16:11:30 -272.719755 0.372636 BFGS: 17 16:11:31 -272.732952 0.358915 BFGS: 18 16:11:31 -272.746708 0.343700 BFGS: 19 16:11:32 -272.760420 0.326891 BFGS: 20 16:11:32 -272.773959 0.309112 BFGS: 21 16:11:33 -272.787223 0.290674 BFGS: 22 16:11:33 -272.799384 0.270163 BFGS: 23 16:11:34 -272.811865 0.250744 BFGS: 24 16:11:34 -272.823800 0.226616 BFGS: 25 16:11:35 -272.835152 0.209649 BFGS: 26 16:11:35 -272.845926 0.190939 BFGS: 27 16:11:36 -272.855981 0.171270 BFGS: 28 16:11:37 -272.865351 0.160003 BFGS: 29 16:11:37 -272.873978 0.148390 BFGS: 30 16:11:38 -272.881795 0.135100 BFGS: 31 16:11:38 -272.888715 0.119807 BFGS: 32 16:11:39 -272.894642 0.102044 BFGS: 33 16:11:39 -272.899464 0.081281 BFGS: 34 16:11:40 -272.902739 0.055536 BFGS: 35 16:11:40 -272.904964 0.054896 BFGS: 36 16:11:41 -272.905359 0.062871 BFGS: 37 16:11:41 -272.905500 0.063993 BFGS: 38 16:11:42 -272.907478 0.086875 BFGS: 39 16:11:42 -272.908592 0.113533 BFGS: 40 16:11:43 -272.910976 0.145284 BFGS: 41 16:11:43 -272.913454 0.124997 BFGS: 42 16:11:44 -272.915857 0.086302 BFGS: 43 16:11:44 -272.918098 0.054224 BFGS: 44 16:11:45 -272.919159 0.048710 BFGS: 45 16:11:45 -272.919881 0.036975 BFGS: 46 16:11:46 -272.920301 0.017333 BFGS: 47 16:11:46 -272.920518 0.006861 BFGS: 48 16:11:47 -272.920531 0.003770 BFGS: 49 16:11:47 -272.920534 0.000494 BFGS: 50 16:11:47 -272.920532 0.000088 BFGS: 51 16:11:48 -272.920533 0.000010 BFGS: 52 16:11:48 -272.920533 0.000001 BFGS: 53 16:11:48 -272.920533 0.000000 BFGS: 54 16:11:49 -272.920533 0.000000 BFGS: 55 16:11:49 -272.920533 0.000000 Minimization converged after 55 steps. Maximum force component: 6.897920609896941e-10 eV/Angstrom Maximum stress component: 3.583764441297437e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [8.86691542e-01 8.86691542e-01 1.79027750e-32] [1.13308458e-01 1.13308458e-01 0.00000000e+00] [1.13308458e-01 8.86691542e-01 0.00000000e+00] [8.86691542e-01 1.13308458e-01 1.38466775e-32] [6.13308458e-01 6.13308458e-01 5.00000000e-01] [3.86691542e-01 3.86691542e-01 5.00000000e-01] [3.86691542e-01 6.13308458e-01 5.00000000e-01] [6.13308458e-01 3.86691542e-01 5.00000000e-01] [6.26147191e-01 6.26147191e-01 6.07415580e-33] [3.73852809e-01 3.73852809e-01 0.00000000e+00] [3.73852809e-01 6.26147191e-01 0.00000000e+00] [6.26147191e-01 3.73852809e-01 7.99231026e-34] [8.73852809e-01 8.73852809e-01 5.00000000e-01] [1.26147191e-01 1.26147191e-01 5.00000000e-01] [1.26147191e-01 8.73852809e-01 5.00000000e-01] [8.73852809e-01 1.26147191e-01 5.00000000e-01] [2.87685827e-01 1.54064988e-33 0.00000000e+00] [7.12314173e-01 1.69512868e-32 0.00000000e+00] [0.00000000e+00 2.87685827e-01 0.00000000e+00] [0.00000000e+00 7.12314173e-01 0.00000000e+00] [2.12314173e-01 5.00000000e-01 5.00000000e-01] [7.87685827e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.12314173e-01 5.00000000e-01] [5.00000000e-01 7.87685827e-01 5.00000000e-01] [8.89912188e-01 2.14804939e-01 2.31456128e-01] [1.10087812e-01 7.85195061e-01 2.31456128e-01] [7.85195061e-01 8.89912188e-01 2.31456128e-01] [2.14804939e-01 1.10087812e-01 2.31456128e-01] [1.10087812e-01 2.14804939e-01 7.68543872e-01] [8.89912188e-01 7.85195061e-01 7.68543872e-01] [2.14804939e-01 8.89912188e-01 7.68543872e-01] [7.85195061e-01 1.10087812e-01 7.68543872e-01] [6.10087812e-01 2.85195061e-01 2.68543872e-01] [3.89912188e-01 7.14804939e-01 2.68543872e-01] [7.14804939e-01 6.10087812e-01 2.68543872e-01] [2.85195061e-01 3.89912188e-01 2.68543872e-01] [3.89912188e-01 2.85195061e-01 7.31456128e-01] [6.10087812e-01 7.14804939e-01 7.31456128e-01] [2.85195061e-01 6.10087812e-01 7.31456128e-01] [7.14804939e-01 3.89912188e-01 7.31456128e-01]] cellpar = Cell([[11.328275790271352, -2.883159205273489e-36, 1.8545497869450204e-38], [-3.283157413505816e-37, 11.32827579027136, 7.589197136476714e-18], [4.285606341664124e-36, 3.2666112950139455e-18, 4.8194574049730985]]) forces = [[-4.28948827e-27 2.14474413e-28 6.08301045e-29] [ 2.57369296e-27 1.60855810e-28 -6.08301045e-29] [-3.14191923e-64 -3.57457356e-28 -3.64980627e-28] [ 7.14914712e-29 2.85965885e-27 1.91578270e-45] [-8.57897654e-28 -8.04279051e-29 -1.82490313e-28] [ 1.71579531e-27 -7.14914712e-29 -1.21660209e-28] [ 1.42982942e-28 2.50220149e-27 1.21660209e-28] [-7.14914712e-29 -1.14386354e-27 -1.06452683e-28] [-3.86230391e-10 -3.86230391e-10 -2.60649812e-28] [ 3.86230391e-10 3.86230391e-10 2.59224106e-28] [ 3.86230391e-10 -3.86230391e-10 -2.65164546e-28] [-3.86230391e-10 3.86230391e-10 2.58748871e-28] [ 3.86230391e-10 3.86230391e-10 2.56847930e-28] [-3.86230391e-10 -3.86230391e-10 -2.59224106e-28] [-3.86230391e-10 3.86230391e-10 2.49244167e-28] [ 3.86230391e-10 -3.86230391e-10 -2.58748871e-28] [-5.53977239e-11 -5.53977239e-11 -3.71128189e-29] [ 5.53977239e-11 5.53977239e-11 -3.39348422e-29] [ 5.53977239e-11 -5.53977239e-11 -2.50018185e-28] [-5.53977239e-11 5.53977239e-11 -2.06207599e-28] [ 5.53977239e-11 5.53977239e-11 3.71128189e-29] [-5.53977239e-11 -5.53977239e-11 -1.38337915e-28] [-5.53977239e-11 5.53977239e-11 3.68351747e-28] [ 5.53977239e-11 -5.53977239e-11 -1.58773028e-28] [ 7.24860691e-11 -2.68093017e-29 -2.85141115e-30] [-7.24860691e-11 -8.93643389e-30 1.18808798e-30] [-2.10078903e-48 7.24860691e-11 4.66599416e-29] [ 2.10078903e-48 -7.24860691e-11 -4.85608824e-29] [-7.24860691e-11 -1.78728678e-29 9.50470383e-31] [ 7.24860691e-11 8.93643389e-30 -4.75235191e-31] [ 2.10078903e-48 -7.24860691e-11 -4.76104120e-29] [-2.10078903e-48 7.24860691e-11 4.80856472e-29] [ 5.69816262e-10 -3.94987809e-10 -6.89792061e-10] [-5.69816262e-10 3.94987809e-10 -6.89792061e-10] [ 3.94987809e-10 5.69816262e-10 -6.89792061e-10] [-3.94987809e-10 -5.69816262e-10 -6.89792061e-10] [-5.69816262e-10 -3.94987809e-10 6.89792061e-10] [ 5.69816262e-10 3.94987809e-10 6.89792061e-10] [-3.94987809e-10 5.69816262e-10 6.89792061e-10] [ 3.94987809e-10 -5.69816262e-10 6.89792061e-10] [-5.69816262e-10 3.94987809e-10 6.89792061e-10] [ 5.69816262e-10 -3.94987809e-10 6.89792061e-10] [-3.94987809e-10 -5.69816262e-10 6.89792061e-10] [ 3.94987809e-10 5.69816262e-10 6.89792061e-10] [ 5.69816262e-10 3.94987809e-10 -6.89792061e-10] [-5.69816262e-10 -3.94987809e-10 -6.89792061e-10] [ 3.94987809e-10 -5.69816262e-10 -6.89792061e-10] [-3.94987809e-10 5.69816262e-10 -6.89792061e-10]] stress = [-1.62361088e-11 -1.62361088e-11 3.58376444e-11 -9.35076449e-27 2.02055959e-47 -5.24634970e-63] energy per atom = -5.589837809456328 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0