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 15:42:29 -267.538546 7.7448 BFGS: 1 15:42:29 -270.216240 1.5535 BFGS: 2 15:42:29 -270.927461 1.1636 BFGS: 3 15:42:29 -271.705858 2.0396 BFGS: 4 15:42:29 -272.240489 1.7987 BFGS: 5 15:42:29 -272.485535 0.5714 BFGS: 6 15:42:29 -272.558020 0.3605 BFGS: 7 15:42:30 -272.614445 0.3832 BFGS: 8 15:42:30 -272.631832 0.4309 BFGS: 9 15:42:30 -272.643123 0.3676 BFGS: 10 15:42:30 -272.659441 0.3083 BFGS: 11 15:42:31 -272.664890 0.3179 BFGS: 12 15:42:33 -272.673088 0.3454 BFGS: 13 15:42:34 -272.683165 0.3821 BFGS: 14 15:42:36 -272.694144 0.3858 BFGS: 15 15:42:37 -272.706569 0.3824 BFGS: 16 15:42:39 -272.719755 0.3726 BFGS: 17 15:42:41 -272.732952 0.3589 BFGS: 18 15:42:42 -272.746708 0.3437 BFGS: 19 15:42:43 -272.760420 0.3269 BFGS: 20 15:42:43 -272.773959 0.3091 BFGS: 21 15:42:46 -272.787223 0.2907 BFGS: 22 15:42:47 -272.799384 0.2702 BFGS: 23 15:42:48 -272.811865 0.2507 BFGS: 24 15:42:50 -272.823800 0.2266 BFGS: 25 15:42:50 -272.835152 0.2096 BFGS: 26 15:42:52 -272.845926 0.1909 BFGS: 27 15:42:54 -272.855981 0.1713 BFGS: 28 15:42:55 -272.865351 0.1600 BFGS: 29 15:42:58 -272.873978 0.1484 BFGS: 30 15:43:01 -272.881795 0.1351 BFGS: 31 15:43:03 -272.888715 0.1198 BFGS: 32 15:43:04 -272.894642 0.1020 BFGS: 33 15:43:06 -272.899464 0.0813 BFGS: 34 15:43:07 -272.902739 0.0555 BFGS: 35 15:43:08 -272.904964 0.0549 BFGS: 36 15:43:10 -272.905359 0.0629 BFGS: 37 15:43:11 -272.905500 0.0640 BFGS: 38 15:43:12 -272.907478 0.0869 BFGS: 39 15:43:14 -272.908592 0.1135 BFGS: 40 15:43:16 -272.910976 0.1453 BFGS: 41 15:43:19 -272.913454 0.1250 BFGS: 42 15:43:21 -272.915857 0.0863 BFGS: 43 15:43:22 -272.918098 0.0542 BFGS: 44 15:43:24 -272.919159 0.0487 BFGS: 45 15:43:26 -272.919881 0.0370 BFGS: 46 15:43:27 -272.920301 0.0173 BFGS: 47 15:43:27 -272.920518 0.0069 BFGS: 48 15:43:28 -272.920531 0.0038 BFGS: 49 15:43:29 -272.920534 0.0005 BFGS: 50 15:43:31 -272.920532 0.0001 BFGS: 51 15:43:32 -272.920533 0.0000 BFGS: 52 15:43:34 -272.920533 0.0000 BFGS: 53 15:43:35 -272.920533 0.0000 BFGS: 54 15:43:36 -272.920533 0.0000 BFGS: 55 15:43:37 -272.920533 0.0000 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