element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 02:39:57 -71.824329 33.2823 BFGS: 1 02:39:57 -72.384105 3.7684 BFGS: 2 02:39:57 -72.854646 4.1119 BFGS: 3 02:39:57 -73.856863 21.9212 BFGS: 4 02:39:57 -74.401276 12.4550 BFGS: 5 02:39:57 -75.268386 17.2322 BFGS: 6 02:39:57 -75.463588 26.0337 BFGS: 7 02:39:57 -75.578925 6.2163 BFGS: 8 02:39:57 -75.790732 8.6159 BFGS: 9 02:39:57 -75.876816 11.8935 BFGS: 10 02:39:57 -75.962884 10.4647 BFGS: 11 02:39:57 -76.019399 9.3859 BFGS: 12 02:39:57 -76.103559 6.5853 BFGS: 13 02:39:57 -76.143722 5.4834 BFGS: 14 02:39:57 -76.170917 4.9574 BFGS: 15 02:39:57 -76.200290 4.3451 BFGS: 16 02:39:57 -76.212589 4.0394 BFGS: 17 02:39:57 -76.229114 3.3596 BFGS: 18 02:39:57 -76.247613 2.3022 BFGS: 19 02:39:57 -76.264495 1.4193 BFGS: 20 02:39:58 -76.288553 0.8089 BFGS: 21 02:39:58 -76.329722 1.5049 BFGS: 22 02:39:58 -75.979734 30.6313 BFGS: 23 02:39:58 -76.358498 1.1693 BFGS: 24 02:39:58 -76.370090 1.0581 BFGS: 25 02:39:58 -76.383865 1.6154 BFGS: 26 02:39:58 -76.386136 0.9291 BFGS: 27 02:39:58 -76.388492 0.8832 BFGS: 28 02:39:58 -76.389416 0.6111 BFGS: 29 02:39:58 -76.391392 0.1182 BFGS: 30 02:39:58 -76.392225 0.1546 BFGS: 31 02:39:58 -76.392945 0.1440 BFGS: 32 02:39:58 -76.393623 0.1095 BFGS: 33 02:39:58 -76.394449 0.2327 BFGS: 34 02:39:58 -76.395268 0.3823 BFGS: 35 02:39:58 -76.396066 0.4383 BFGS: 36 02:39:58 -76.396978 0.3785 BFGS: 37 02:39:58 -76.398278 0.2815 BFGS: 38 02:39:58 -76.400122 0.4037 BFGS: 39 02:39:58 -76.402377 0.6543 BFGS: 40 02:39:58 -76.404631 0.6636 BFGS: 41 02:39:58 -76.406681 0.4830 BFGS: 42 02:39:58 -76.408761 0.3125 BFGS: 43 02:39:58 -76.410972 0.4483 BFGS: 44 02:39:58 -76.413078 0.5679 BFGS: 45 02:39:58 -76.415062 0.5684 BFGS: 46 02:39:58 -76.416835 0.4315 BFGS: 47 02:39:58 -76.418140 0.2608 BFGS: 48 02:39:58 -76.419377 0.3250 BFGS: 49 02:39:58 -76.420550 0.4338 BFGS: 50 02:39:58 -76.421856 0.4035 BFGS: 51 02:39:58 -76.423225 0.2389 BFGS: 52 02:39:58 -76.424526 0.1533 BFGS: 53 02:39:58 -76.425745 0.1523 BFGS: 54 02:39:59 -76.427128 0.2602 BFGS: 55 02:39:59 -76.428749 0.3550 BFGS: 56 02:39:59 -76.430099 0.2049 BFGS: 57 02:39:59 -76.430744 0.3718 BFGS: 58 02:39:59 -76.431234 0.0859 BFGS: 59 02:39:59 -76.431368 0.1405 BFGS: 60 02:39:59 -76.431657 0.0978 BFGS: 61 02:39:59 -76.431696 0.0314 BFGS: 62 02:39:59 -76.431711 0.0172 BFGS: 63 02:39:59 -76.431723 0.0161 BFGS: 64 02:39:59 -76.431736 0.0199 BFGS: 65 02:39:59 -76.431751 0.0226 BFGS: 66 02:39:59 -76.431770 0.0273 BFGS: 67 02:39:59 -76.431784 0.0266 BFGS: 68 02:39:59 -76.431786 0.0256 BFGS: 69 02:39:59 -76.431778 0.0227 BFGS: 70 02:39:59 -76.431771 0.0223 BFGS: 71 02:39:59 -76.431765 0.0223 BFGS: 72 02:39:59 -76.431766 0.0267 BFGS: 73 02:39:59 -76.431777 0.0281 BFGS: 74 02:39:59 -76.431797 0.0255 BFGS: 75 02:39:59 -76.431811 0.0139 BFGS: 76 02:39:59 -76.431814 0.0082 BFGS: 77 02:39:59 -76.431810 0.0032 BFGS: 78 02:39:59 -76.431807 0.0013 BFGS: 79 02:39:59 -76.431805 0.0016 BFGS: 80 02:39:59 -76.431804 0.0016 BFGS: 81 02:39:59 -76.431804 0.0018 BFGS: 82 02:39:59 -76.431804 0.0025 BFGS: 83 02:39:59 -76.431806 0.0023 BFGS: 84 02:39:59 -76.431808 0.0013 BFGS: 85 02:39:59 -76.431809 0.0003 BFGS: 86 02:39:59 -76.431809 0.0001 BFGS: 87 02:39:59 -76.431809 0.0000 BFGS: 88 02:40:00 -76.431809 0.0000 BFGS: 89 02:40:00 -76.431809 0.0000 BFGS: 90 02:40:00 -76.431809 0.0000 BFGS: 91 02:40:00 -76.431809 0.0000 BFGS: 92 02:40:00 -76.431809 0.0000 BFGS: 93 02:40:00 -76.431809 0.0000 BFGS: 94 02:40:00 -76.431809 0.0000 BFGS: 95 02:40:00 -76.431809 0.0000 BFGS: 96 02:40:00 -76.431809 0.0000 BFGS: 97 02:40:00 -76.431809 0.0000 BFGS: 98 02:40:00 -76.431809 0.0000 BFGS: 99 02:40:00 -76.431809 0.0000 BFGS: 100 02:40:00 -76.431809 0.0000 BFGS: 101 02:40:00 -76.431809 0.0000 BFGS: 102 02:40:00 -76.431809 0.0000 BFGS: 103 02:40:00 -76.431809 0.0000 BFGS: 104 02:40:00 -76.431809 0.0000 BFGS: 105 02:40:00 -76.431809 0.0000 BFGS: 106 02:40:00 -76.431809 0.0000 BFGS: 107 02:40:00 -76.431809 0.0000 BFGS: 108 02:40:00 -76.431809 0.0000 BFGS: 109 02:40:00 -76.431809 0.0000 BFGS: 110 02:40:00 -76.431809 0.0000 BFGS: 111 02:40:00 -76.431809 0.0000 BFGS: 112 02:40:00 -76.431809 0.0000 BFGS: 113 02:40:00 -76.431809 0.0000 BFGS: 114 02:40:00 -76.431809 0.0000 BFGS: 115 02:40:00 -76.431809 0.0000 BFGS: 116 02:40:00 -76.431809 0.0000 BFGS: 117 02:40:00 -76.431809 0.0000 BFGS: 118 02:40:00 -76.431809 0.0000 BFGS: 119 02:40:00 -76.431809 0.0000 BFGS: 120 02:40:00 -76.431809 0.0000 BFGS: 121 02:40:00 -76.431809 0.0000 BFGS: 122 02:40:00 -76.431809 0.0000 BFGS: 123 02:40:01 -76.431809 0.0000 BFGS: 124 02:40:01 -76.431809 0.0000 BFGS: 125 02:40:01 -76.431809 0.0000 BFGS: 126 02:40:01 -76.431809 0.0000 BFGS: 127 02:40:01 -76.431809 0.0000 BFGS: 128 02:40:01 -76.431809 0.0000 BFGS: 129 02:40:01 -76.431809 0.0000 BFGS: 130 02:40:01 -76.431809 0.0000 BFGS: 131 02:40:01 -76.431809 0.0000 BFGS: 132 02:40:01 -76.431809 0.0000 BFGS: 133 02:40:01 -76.431809 0.0000 BFGS: 134 02:40:01 -76.431809 0.0000 BFGS: 135 02:40:01 -76.431809 0.0000 BFGS: 136 02:40:01 -76.431809 0.0000 BFGS: 137 02:40:01 -76.431809 0.0000 BFGS: 138 02:40:01 -76.431809 0.0000 BFGS: 139 02:40:01 -76.431809 0.0000 BFGS: 140 02:40:01 -76.431809 0.0000 BFGS: 141 02:40:01 -76.431809 0.0000 BFGS: 142 02:40:01 -76.431809 0.0000 BFGS: 143 02:40:01 -76.431809 0.0000 BFGS: 144 02:40:01 -76.431809 0.0000 BFGS: 145 02:40:01 -76.431809 0.0000 Minimization converged after 145 steps. Maximum force component: 3.5945572569468088e-09 eV/Angstrom Maximum stress component: 1.1430861640413232e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.2555099 0. 0.75963713] [0.85205924 0. 0.53298104] [0.90086898 0.5 0.26026676] [0.36300041 0.5 0.76930259] [0.48419728 0.24235285 0.38578893] [0.48419728 0.75764715 0.38578893] [0.85622176 0.73647689 0.89548458] [0.85622176 0.26352311 0.89548458] [0.91435774 0. 0.78759725] [0.54423624 0. 0.50083459] [0.00787011 0.5 0.94742037] [0.5533593 0.5 0.46239324]] cellpar = Cell([[4.904981780749146, 1.65814769603403e-18, 0.25121791331983884], [1.775077560254634e-18, 5.7495893764078465, -3.6400105562517854e-18], [1.9640932862970462, -2.644527591416162e-18, 5.374189476397526]]) forces = [[ 8.82482050e-11 -4.57178099e-28 7.80792964e-10] [ 2.23198668e-09 7.72157515e-28 8.62204471e-11] [ 6.79452930e-10 1.43283374e-27 -1.88295481e-09] [-1.42790088e-09 -1.50522773e-27 1.55671882e-09] [-3.74153289e-10 1.75229220e-09 -3.41332118e-10] [-3.74153289e-10 -1.75229220e-09 -3.41332118e-10] [ 1.18578509e-09 -9.77246540e-10 -5.52295065e-11] [ 1.18578509e-09 9.77246540e-10 -5.52295065e-11] [ 2.20115692e-09 2.37244057e-27 -2.48275000e-09] [-3.29444957e-09 -3.47467680e-27 3.59455726e-09] [-1.24562650e-09 -4.30730326e-28 -4.84289008e-11] [-8.56129817e-10 1.91889216e-28 -8.11030205e-10]] stress = [ 1.14308616e-10 4.06723371e-11 6.12224216e-11 2.28404513e-30 -3.23337111e-11 -1.66830671e-29] energy per atom = -6.27331078637319 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0