element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] 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 = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 15:08:34 -572.780745 7.983646 BFGS: 1 15:08:34 -575.547192 4.235704 BFGS: 2 15:08:34 -580.070982 3.608933 BFGS: 3 15:08:35 -580.963157 6.931521 BFGS: 4 15:08:35 -583.134006 1.710951 BFGS: 5 15:08:35 -583.890332 0.830200 BFGS: 6 15:08:35 -584.101536 1.974321 BFGS: 7 15:08:36 -584.214798 1.327013 BFGS: 8 15:08:36 -584.383944 1.135727 BFGS: 9 15:08:36 -584.529508 1.026017 BFGS: 10 15:08:36 -584.655843 0.925720 BFGS: 11 15:08:36 -584.763233 0.823709 BFGS: 12 15:08:37 -584.852163 0.714882 BFGS: 13 15:08:37 -584.922855 0.598091 BFGS: 14 15:08:37 -584.974447 0.476880 BFGS: 15 15:08:38 -585.009282 0.353726 BFGS: 16 15:08:38 -585.028771 0.234142 BFGS: 17 15:08:38 -585.036053 0.292905 BFGS: 18 15:08:38 -585.045266 0.328185 BFGS: 19 15:08:39 -585.051564 0.308989 BFGS: 20 15:08:39 -585.058245 0.264603 BFGS: 21 15:08:40 -585.067950 0.257646 BFGS: 22 15:08:40 -585.082869 0.287851 BFGS: 23 15:08:40 -585.096785 0.301447 BFGS: 24 15:08:41 -585.109896 0.307020 BFGS: 25 15:08:41 -585.123521 0.308109 BFGS: 26 15:08:41 -585.137233 0.307184 BFGS: 27 15:08:41 -585.150969 0.304966 BFGS: 28 15:08:42 -585.164737 0.302023 BFGS: 29 15:08:42 -585.178545 0.298593 BFGS: 30 15:08:43 -585.192398 0.294824 BFGS: 31 15:08:43 -585.206294 0.290800 BFGS: 32 15:08:43 -585.220225 0.286570 BFGS: 33 15:08:44 -585.234178 0.282169 BFGS: 34 15:08:44 -585.248138 0.277618 BFGS: 35 15:08:44 -585.262085 0.272935 BFGS: 36 15:08:45 -585.275999 0.268132 BFGS: 37 15:08:45 -585.289860 0.263219 BFGS: 38 15:08:46 -585.303645 0.258204 BFGS: 39 15:08:46 -585.317331 0.253094 BFGS: 40 15:08:46 -585.330895 0.247895 BFGS: 41 15:08:46 -585.344314 0.242612 BFGS: 42 15:08:47 -585.357564 0.237251 BFGS: 43 15:08:47 -585.370623 0.231815 BFGS: 44 15:08:47 -585.383468 0.226307 BFGS: 45 15:08:47 -585.396078 0.220733 BFGS: 46 15:08:47 -585.408430 0.215094 BFGS: 47 15:08:48 -585.420504 0.209395 BFGS: 48 15:08:48 -585.432280 0.203638 BFGS: 49 15:08:48 -585.443739 0.197827 BFGS: 50 15:08:48 -585.454864 0.191965 BFGS: 51 15:08:48 -585.465636 0.186054 BFGS: 52 15:08:48 -585.476039 0.180097 BFGS: 53 15:08:49 -585.486058 0.174097 BFGS: 54 15:08:49 -585.495679 0.168059 BFGS: 55 15:08:49 -585.504887 0.161985 BFGS: 56 15:08:49 -585.513670 0.155879 BFGS: 57 15:08:49 -585.522018 0.149745 BFGS: 58 15:08:49 -585.529918 0.143587 BFGS: 59 15:08:50 -585.537362 0.137409 BFGS: 60 15:08:50 -585.544342 0.131216 BFGS: 61 15:08:50 -585.550850 0.125013 BFGS: 62 15:08:50 -585.556879 0.118806 BFGS: 63 15:08:50 -585.562425 0.116590 BFGS: 64 15:08:50 -585.567925 0.122461 BFGS: 65 15:08:51 -585.572460 0.128311 BFGS: 66 15:08:51 -585.576519 0.133821 BFGS: 67 15:08:51 -585.580099 0.139361 BFGS: 68 15:08:51 -585.583206 0.144776 BFGS: 69 15:08:51 -585.585852 0.150069 BFGS: 70 15:08:51 -585.588055 0.155198 BFGS: 71 15:08:51 -585.589846 0.160120 BFGS: 72 15:08:52 -585.591274 0.164774 BFGS: 73 15:08:52 -585.592417 0.169076 BFGS: 74 15:08:52 -585.593409 0.172925 BFGS: 75 15:08:52 -585.594455 0.176221 BFGS: 76 15:08:52 -585.595804 0.178938 BFGS: 77 15:08:52 -585.597672 0.181121 BFGS: 78 15:08:52 -585.600189 0.182844 BFGS: 79 15:08:52 -585.603407 0.184177 BFGS: 80 15:08:52 -585.607329 0.185179 BFGS: 81 15:08:52 -585.611927 0.185893 BFGS: 82 15:08:53 -585.617160 0.186353 BFGS: 83 15:08:53 -585.622980 0.186586 BFGS: 84 15:08:53 -585.629339 0.186609 BFGS: 85 15:08:53 -585.636189 0.186439 BFGS: 86 15:08:53 -585.643485 0.186085 BFGS: 87 15:08:53 -585.651185 0.185555 BFGS: 88 15:08:53 -585.659247 0.184856 BFGS: 89 15:08:53 -585.667634 0.183991 BFGS: 90 15:08:53 -585.671324 0.183043 BFGS: 91 15:08:53 -585.679990 0.184186 BFGS: 92 15:08:53 -585.688590 0.182038 BFGS: 93 15:08:54 -585.697160 0.180579 BFGS: 94 15:08:54 -585.705693 0.178864 BFGS: 95 15:08:54 -585.714185 0.177126 BFGS: 96 15:08:54 -585.722627 0.175285 BFGS: 97 15:08:54 -585.731012 0.173361 BFGS: 98 15:08:54 -585.739330 0.171351 BFGS: 99 15:08:54 -585.747575 0.169259 BFGS: 100 15:08:54 -585.755740 0.167088 BFGS: 101 15:08:54 -585.763816 0.164842 BFGS: 102 15:08:54 -585.771797 0.162524 BFGS: 103 15:08:54 -585.779677 0.160137 BFGS: 104 15:08:55 -585.787449 0.157684 BFGS: 105 15:08:55 -585.795108 0.155169 BFGS: 106 15:08:55 -585.802649 0.152594 BFGS: 107 15:08:55 -585.810065 0.149962 BFGS: 108 15:08:55 -585.817352 0.147276 BFGS: 109 15:08:55 -585.824507 0.144538 BFGS: 110 15:08:55 -585.831523 0.141752 BFGS: 111 15:08:55 -585.838399 0.138918 BFGS: 112 15:08:55 -585.845129 0.136039 BFGS: 113 15:08:55 -585.851711 0.133118 BFGS: 114 15:08:56 -585.858141 0.130155 BFGS: 115 15:08:56 -585.864416 0.127154 BFGS: 116 15:08:56 -585.870535 0.124116 BFGS: 117 15:08:56 -585.876494 0.121042 BFGS: 118 15:08:56 -585.882292 0.117935 BFGS: 119 15:08:56 -585.887925 0.114795 BFGS: 120 15:08:56 -585.893394 0.111623 BFGS: 121 15:08:56 -585.898695 0.108422 BFGS: 122 15:08:56 -585.903827 0.105192 BFGS: 123 15:08:57 -585.908789 0.101934 BFGS: 124 15:08:57 -585.913580 0.098649 BFGS: 125 15:08:57 -585.918198 0.095338 BFGS: 126 15:08:57 -585.922643 0.092002 BFGS: 127 15:08:57 -585.926914 0.088641 BFGS: 128 15:08:57 -585.931010 0.085257 BFGS: 129 15:08:57 -585.934931 0.081849 BFGS: 130 15:08:57 -585.938675 0.078418 BFGS: 131 15:08:57 -585.942243 0.074964 BFGS: 132 15:08:57 -585.945634 0.071487 BFGS: 133 15:08:58 -585.948848 0.067988 BFGS: 134 15:08:58 -585.951884 0.064465 BFGS: 135 15:08:58 -585.954743 0.060920 BFGS: 136 15:08:58 -585.957424 0.057351 BFGS: 137 15:08:58 -585.959927 0.053759 BFGS: 138 15:08:58 -585.962252 0.050142 BFGS: 139 15:08:58 -585.964399 0.046499 BFGS: 140 15:08:58 -585.966369 0.042829 BFGS: 141 15:08:58 -585.968162 0.039131 BFGS: 142 15:08:59 -585.974334 0.035374 BFGS: 143 15:08:59 -585.975711 0.029964 BFGS: 144 15:08:59 -585.976914 0.026530 BFGS: 145 15:08:59 -585.977949 0.022645 BFGS: 146 15:08:59 -585.978818 0.019047 BFGS: 147 15:08:59 -585.979521 0.015251 BFGS: 148 15:08:59 -585.980058 0.011539 BFGS: 149 15:08:59 -585.980431 0.007681 BFGS: 150 15:08:59 -585.980638 0.003796 BFGS: 151 15:08:59 -585.980682 0.002390 BFGS: 152 15:08:59 -585.980681 0.001985 BFGS: 153 15:09:00 -585.980677 0.001113 BFGS: 154 15:09:00 -585.980674 0.001049 BFGS: 155 15:09:00 -585.980671 0.000442 BFGS: 156 15:09:00 -585.980668 0.000296 BFGS: 157 15:09:00 -585.980666 0.000241 BFGS: 158 15:09:00 -585.980664 0.000146 BFGS: 159 15:09:00 -585.980663 0.000094 BFGS: 160 15:09:01 -585.980663 0.000087 BFGS: 161 15:09:01 -585.980663 0.000043 BFGS: 162 15:09:01 -585.980663 0.000014 BFGS: 163 15:09:01 -585.980663 0.000003 BFGS: 164 15:09:01 -585.980663 0.000001 BFGS: 165 15:09:01 -585.980663 0.000000 BFGS: 166 15:09:01 -585.980663 0.000000 BFGS: 167 15:09:01 -585.980663 0.000000 Minimization converged after 167 steps. Maximum force component: 2.3976672446414396e-09 eV/Angstrom Maximum stress component: 2.0615213598688396e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.18871924e-02 0.00000000e+00 0.00000000e+00] [9.48112808e-01 1.88892454e-32 7.95516641e-17] [1.98112808e-01 2.50000000e-01 2.50000000e-01] [3.01887192e-01 2.50000000e-01 2.50000000e-01] [5.18871924e-02 5.00000000e-01 5.00000000e-01] [9.48112808e-01 5.00000000e-01 5.00000000e-01] [1.98112808e-01 7.50000000e-01 7.50000000e-01] [3.01887192e-01 7.50000000e-01 7.50000000e-01] [5.51887192e-01 2.81849869e-32 5.00000000e-01] [4.48112808e-01 0.00000000e+00 5.00000000e-01] [6.98112808e-01 2.50000000e-01 7.50000000e-01] [8.01887192e-01 2.50000000e-01 7.50000000e-01] [5.51887192e-01 5.00000000e-01 8.27049918e-33] [4.48112808e-01 5.00000000e-01 7.95516641e-17] [6.98112808e-01 7.50000000e-01 2.50000000e-01] [8.01887192e-01 7.50000000e-01 2.50000000e-01] [6.62113796e-01 0.00000000e+00 7.95516641e-17] [3.37886204e-01 0.00000000e+00 3.08036033e-32] [5.87886204e-01 2.50000000e-01 2.50000000e-01] [9.12113796e-01 2.50000000e-01 2.50000000e-01] [6.62113796e-01 5.00000000e-01 5.00000000e-01] [3.37886204e-01 5.00000000e-01 5.00000000e-01] [5.87886204e-01 7.50000000e-01 7.50000000e-01] [9.12113796e-01 7.50000000e-01 7.50000000e-01] [1.62113796e-01 1.63427208e-32 5.00000000e-01] [8.37886204e-01 3.44539081e-32 5.00000000e-01] [8.78862040e-02 2.50000000e-01 7.50000000e-01] [4.12113796e-01 2.50000000e-01 7.50000000e-01] [1.62113796e-01 5.00000000e-01 7.95516641e-17] [8.37886204e-01 5.00000000e-01 0.00000000e+00] [8.78862040e-02 7.50000000e-01 2.50000000e-01] [4.12113796e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.87362636e-01 0.00000000e+00] [1.00000000e+00 2.12637364e-01 7.95516641e-17] [2.50000000e-01 4.62637364e-01 2.50000000e-01] [2.50000000e-01 3.73626359e-02 2.50000000e-01] [1.00000000e+00 2.87362636e-01 5.00000000e-01] [1.00000000e+00 7.12637364e-01 5.00000000e-01] [2.50000000e-01 9.62637364e-01 7.50000000e-01] [2.50000000e-01 5.37362636e-01 7.50000000e-01] [5.00000000e-01 7.87362636e-01 5.00000000e-01] [5.00000000e-01 2.12637364e-01 5.00000000e-01] [7.50000000e-01 4.62637364e-01 7.50000000e-01] [7.50000000e-01 3.73626359e-02 7.50000000e-01] [5.00000000e-01 2.87362636e-01 1.53834735e-32] [5.00000000e-01 7.12637364e-01 7.95516641e-17] [7.50000000e-01 9.62637364e-01 2.50000000e-01] [7.50000000e-01 5.37362636e-01 2.50000000e-01] [1.81139027e-01 4.08429821e-01 2.18910175e-01] [8.18860973e-01 5.91570179e-01 2.18910175e-01] [8.18860973e-01 4.08429821e-01 7.81089825e-01] [1.81139027e-01 5.91570179e-01 7.81089825e-01] [6.88609730e-02 8.41570179e-01 3.10898250e-02] [4.31139027e-01 6.58429821e-01 3.10898250e-02] [4.31139027e-01 8.41570179e-01 4.68910175e-01] [6.88609730e-02 6.58429821e-01 4.68910175e-01] [1.81139027e-01 9.08429821e-01 7.18910175e-01] [8.18860973e-01 9.15701794e-02 7.18910175e-01] [8.18860973e-01 9.08429821e-01 2.81089825e-01] [1.81139027e-01 9.15701794e-02 2.81089825e-01] [6.88609730e-02 3.41570179e-01 5.31089825e-01] [4.31139027e-01 1.58429821e-01 5.31089825e-01] [4.31139027e-01 3.41570179e-01 9.68910175e-01] [6.88609730e-02 1.58429821e-01 9.68910175e-01] [6.81139027e-01 4.08429821e-01 7.18910175e-01] [3.18860973e-01 5.91570179e-01 7.18910175e-01] [3.18860973e-01 4.08429821e-01 2.81089825e-01] [6.81139027e-01 5.91570179e-01 2.81089825e-01] [5.68860973e-01 8.41570179e-01 5.31089825e-01] [9.31139027e-01 6.58429821e-01 5.31089825e-01] [9.31139027e-01 8.41570179e-01 9.68910175e-01] [5.68860973e-01 6.58429821e-01 9.68910175e-01] [6.81139027e-01 9.08429821e-01 2.18910175e-01] [3.18860973e-01 9.15701794e-02 2.18910175e-01] [3.18860973e-01 9.08429821e-01 7.81089825e-01] [6.81139027e-01 9.15701794e-02 7.81089825e-01] [5.68860973e-01 3.41570179e-01 3.10898250e-02] [9.31139027e-01 1.58429821e-01 3.10898250e-02] [9.31139027e-01 3.41570179e-01 4.68910175e-01] [5.68860973e-01 1.58429821e-01 4.68910175e-01]] cellpar = Cell([22.75702472244734, 9.975374588437454, 5.941896613272936]) forces = [[ 1.00944610e-20 1.43966938e-20 -1.29940886e-21] [-2.90833421e-21 -9.14568589e-21 -9.15422788e-22] [ 4.47838761e-21 -2.18095780e-21 -3.08540486e-21] [ 1.20474686e-21 6.33504034e-21 6.27894020e-22] [-2.00418581e-21 -3.75749788e-21 -5.50516027e-22] [ 3.33334867e-21 -1.32564484e-21 2.79695452e-22] [ 1.20474686e-21 6.33710320e-21 6.29122775e-22] [-6.00491012e-21 -1.02266241e-20 -4.86341395e-21] [-2.90598119e-21 -9.14259160e-21 -9.14808410e-22] [-4.81898743e-21 4.22473547e-21 0.00000000e+00] [-2.00565645e-21 -3.75775574e-21 -5.50482428e-22] [-3.74799512e-21 6.35302590e-21 -8.18351110e-22] [-9.23854951e-22 -1.32538698e-21 -2.80156236e-22] [ 1.74388284e-21 1.62759584e-21 -1.10741582e-22] [ 1.74388284e-21 1.62914299e-21 -1.10587988e-22] [-7.22848115e-21 4.22473547e-21 2.51649110e-21] [ 2.39766724e-09 -2.02031265e-21 -1.80504171e-21] [-2.39766724e-09 2.41844446e-21 -2.50666106e-22] [-2.39766724e-09 -1.05618387e-21 1.57280694e-21] [ 2.39766724e-09 -2.55510887e-21 8.72493145e-22] [ 2.39766724e-09 2.11236773e-21 0.00000000e+00] [-2.39766724e-09 2.11236773e-21 -1.25824555e-21] [-2.39766724e-09 -2.20429389e-21 5.46796162e-22] [ 2.39766724e-09 -2.41831553e-21 2.50666106e-22] [ 2.39766724e-09 0.00000000e+00 6.29122775e-22] [-2.39766724e-09 2.11236773e-21 0.00000000e+00] [-2.39766724e-09 -3.47591761e-21 -1.39371584e-21] [ 2.39766724e-09 9.94298094e-22 -1.03522644e-21] [ 2.39766724e-09 4.22473547e-21 0.00000000e+00] [-2.39766724e-09 0.00000000e+00 1.25824555e-21] [-2.39766724e-09 0.00000000e+00 6.29122775e-22] [ 2.39766724e-09 -2.11236773e-21 0.00000000e+00] [ 4.84996710e-10 -7.86918303e-30 -4.68732994e-30] [-4.84996710e-10 3.14767321e-29 -4.68732994e-30] [-4.84996710e-10 -4.72150982e-29 -1.28901573e-29] [ 4.84996710e-10 9.44301963e-29 4.68732994e-30] [ 4.84996710e-10 4.72150982e-29 4.68732994e-30] [-4.84996710e-10 -3.14767321e-29 4.68732994e-30] [-4.84996710e-10 -2.36075491e-29 3.51549746e-30] [ 4.84996710e-10 -3.14767321e-29 -4.68732994e-30] [ 4.84996710e-10 3.14767321e-29 4.68732994e-30] [-4.84996710e-10 7.08226472e-29 9.37465988e-30] [-4.84996710e-10 -4.72150982e-29 2.92958121e-30] [ 4.84996710e-10 -5.50842812e-29 -4.68732994e-30] [ 4.84996710e-10 4.72150982e-29 9.37465988e-30] [-4.84996710e-10 -1.57383661e-29 0.00000000e+00] [-4.84996710e-10 0.00000000e+00 -7.61691115e-30] [ 4.84996710e-10 -7.86918303e-30 9.96057612e-30] [ 1.14893614e-27 -1.31189366e-09 -1.87493198e-29] [-3.44680841e-27 1.31189366e-09 0.00000000e+00] [ 1.14893614e-27 1.31189366e-09 -4.68732994e-29] [ 1.14893614e-27 -1.31189366e-09 4.68732994e-29] [ 0.00000000e+00 -1.31189366e-09 -7.49972791e-29] [-4.59574454e-27 1.31189366e-09 0.00000000e+00] [ 1.72340420e-27 1.31189366e-09 -2.81239796e-29] [ 2.29787227e-27 -1.31189366e-09 -5.62479593e-29] [ 2.29787227e-27 -1.31189366e-09 0.00000000e+00] [ 0.00000000e+00 1.31189366e-09 -3.74986395e-29] [-1.72340420e-27 1.31189366e-09 8.43719389e-29] [ 2.87234034e-28 -1.31189366e-09 0.00000000e+00] [ 3.44680841e-27 -1.31189366e-09 3.74986395e-29] [-1.14893614e-27 1.31189366e-09 -3.74986395e-29] [-8.61702102e-28 1.31189366e-09 3.74986395e-29] [-5.74468068e-28 -1.31189366e-09 -9.37465988e-30] [ 1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 4.62966794e-10] [-1.38211275e-09 1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 4.62966794e-10] [-1.38211275e-09 1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 4.62966794e-10] [-1.38211275e-09 1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 4.62966794e-10] [-1.38211275e-09 1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 -4.62966794e-10]] stress = [2.06152136e-10 4.60286099e-11 1.84184696e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.007958613965062 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 15:09:36 -595.131517 4.468322 BFGS: 1 15:09:37 -600.776918 1.771321 BFGS: 2 15:09:37 -602.596336 1.914032 BFGS: 3 15:09:37 -604.685721 1.538695 BFGS: 4 15:09:37 -608.706562 10.318707 BFGS: 5 15:09:37 -608.747980 6.665933 BFGS: 6 15:09:37 -609.335726 5.442587 BFGS: 7 15:09:37 -612.634757 3.220193 BFGS: 8 15:09:37 -613.626117 1.088671 BFGS: 9 15:09:37 -613.826413 0.866365 BFGS: 10 15:09:38 -614.229527 0.790343 BFGS: 11 15:09:38 -614.454573 0.565091 BFGS: 12 15:09:38 -614.516906 0.450279 BFGS: 13 15:09:38 -614.532856 0.489749 BFGS: 14 15:09:38 -614.585355 0.505063 BFGS: 15 15:09:38 -614.615353 0.578279 BFGS: 16 15:09:38 -614.639713 0.455563 BFGS: 17 15:09:38 -614.666412 0.418103 BFGS: 18 15:09:38 -614.694674 0.361086 BFGS: 19 15:09:38 -614.724656 0.321148 BFGS: 20 15:09:38 -614.755762 0.311219 BFGS: 21 15:09:38 -614.787635 0.310749 BFGS: 22 15:09:38 -614.819919 0.307127 BFGS: 23 15:09:39 -614.852290 0.301083 BFGS: 24 15:09:39 -614.884448 0.293131 BFGS: 25 15:09:39 -614.916127 0.283658 BFGS: 26 15:09:39 -614.947088 0.272966 BFGS: 27 15:09:39 -614.977128 0.265236 BFGS: 28 15:09:39 -615.006073 0.257497 BFGS: 29 15:09:39 -615.033781 0.247153 BFGS: 30 15:09:40 -615.060134 0.234743 BFGS: 31 15:09:40 -615.085035 0.220702 BFGS: 32 15:09:40 -615.108405 0.205381 BFGS: 33 15:09:40 -615.130182 0.189068 BFGS: 34 15:09:40 -615.150311 0.171996 BFGS: 35 15:09:41 -615.168749 0.154361 BFGS: 36 15:09:41 -615.185460 0.136327 BFGS: 37 15:09:41 -615.200412 0.121940 BFGS: 38 15:09:41 -615.213577 0.114486 BFGS: 39 15:09:41 -615.224931 0.107114 BFGS: 40 15:09:41 -615.234450 0.099865 BFGS: 41 15:09:42 -615.242112 0.092785 BFGS: 42 15:09:42 -615.247898 0.085946 BFGS: 43 15:09:42 -615.251788 0.079464 BFGS: 44 15:09:42 -615.253775 0.073589 BFGS: 45 15:09:42 -615.254147 0.072828 BFGS: 46 15:09:43 -615.254354 0.074922 BFGS: 47 15:09:43 -615.255907 0.085028 BFGS: 48 15:09:43 -615.258434 0.095012 BFGS: 49 15:09:43 -615.261680 0.102367 BFGS: 50 15:09:43 -615.265527 0.107710 BFGS: 51 15:09:44 -615.269807 0.113650 BFGS: 52 15:09:44 -615.274384 0.132423 BFGS: 53 15:09:44 -615.279147 0.147915 BFGS: 54 15:09:44 -615.283993 0.160296 BFGS: 55 15:09:44 -615.288989 0.169167 BFGS: 56 15:09:44 -615.293945 0.175897 BFGS: 57 15:09:45 -615.298783 0.180054 BFGS: 58 15:09:45 -615.303457 0.181613 BFGS: 59 15:09:45 -615.307933 0.180637 BFGS: 60 15:09:45 -615.312176 0.177180 BFGS: 61 15:09:45 -615.316156 0.171265 BFGS: 62 15:09:45 -615.319840 0.162874 BFGS: 63 15:09:45 -615.323194 0.151939 BFGS: 64 15:09:46 -615.326182 0.138332 BFGS: 65 15:09:46 -615.328696 0.122325 BFGS: 66 15:09:46 -615.330739 0.103771 BFGS: 67 15:09:46 -615.332307 0.082348 BFGS: 68 15:09:46 -615.333403 0.057327 BFGS: 69 15:09:46 -615.334044 0.026452 BFGS: 70 15:09:47 -615.341009 0.025455 BFGS: 71 15:09:47 -615.334538 0.031571 BFGS: 72 15:09:47 -615.334546 0.019053 BFGS: 73 15:09:47 -615.334567 0.020052 BFGS: 74 15:09:47 -615.334630 0.021041 BFGS: 75 15:09:47 -615.341556 0.024087 BFGS: 76 15:09:48 -615.341708 0.023124 BFGS: 77 15:09:48 -615.342750 0.043023 BFGS: 78 15:09:48 -615.343533 0.059512 BFGS: 79 15:09:48 -615.344255 0.066322 BFGS: 80 15:09:49 -615.344953 0.067057 BFGS: 81 15:09:49 -615.345633 0.063836 BFGS: 82 15:09:49 -615.346294 0.058047 BFGS: 83 15:09:49 -615.346934 0.050633 BFGS: 84 15:09:49 -615.347550 0.042244 BFGS: 85 15:09:50 -615.348139 0.033367 BFGS: 86 15:09:50 -615.341826 0.024555 BFGS: 87 15:09:50 -615.342183 0.021219 BFGS: 88 15:09:50 -615.342473 0.017137 BFGS: 89 15:09:51 -615.342641 0.014659 BFGS: 90 15:09:51 -615.342623 0.017962 BFGS: 91 15:09:51 -615.342632 0.013396 BFGS: 92 15:09:51 -615.342670 0.003605 BFGS: 93 15:09:52 -615.342700 0.000733 BFGS: 94 15:09:52 -615.342710 0.000239 BFGS: 95 15:09:52 -615.342711 0.000127 BFGS: 96 15:09:52 -615.342711 0.000032 BFGS: 97 15:09:52 -615.342710 0.000010 BFGS: 98 15:09:52 -615.342710 0.000002 BFGS: 99 15:09:52 -615.342710 0.000000 BFGS: 100 15:09:53 -615.342710 0.000000 BFGS: 101 15:09:53 -615.342710 0.000000 BFGS: 102 15:09:53 -615.342710 0.000000 BFGS: 103 15:09:53 -615.342710 0.000000 Minimization converged after 103 steps. Maximum force component: 3.6611408727309905e-09 eV/Angstrom Maximum stress component: 1.0872000564011309e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.04655314e-01 0.00000000e+00 0.00000000e+00] [1.95344686e-01 0.00000000e+00 4.23706351e-33] [4.45344686e-01 2.50000000e-01 2.50000000e-01] [5.46553140e-02 2.50000000e-01 2.50000000e-01] [8.04655314e-01 5.00000000e-01 5.00000000e-01] [1.95344686e-01 5.00000000e-01 5.00000000e-01] [4.45344686e-01 7.50000000e-01 7.50000000e-01] [5.46553140e-02 7.50000000e-01 7.50000000e-01] [3.04655314e-01 1.29087578e-32 5.00000000e-01] [6.95344686e-01 3.87061224e-32 5.00000000e-01] [9.45344686e-01 2.50000000e-01 7.50000000e-01] [5.54655314e-01 2.50000000e-01 7.50000000e-01] [3.04655314e-01 5.00000000e-01 0.00000000e+00] [6.95344686e-01 5.00000000e-01 0.00000000e+00] [9.45344686e-01 7.50000000e-01 2.50000000e-01] [5.54655314e-01 7.50000000e-01 2.50000000e-01] [3.43500539e-01 0.00000000e+00 3.85185254e-34] [6.56499461e-01 6.11751596e-33 0.00000000e+00] [9.06499461e-01 2.50000000e-01 2.50000000e-01] [5.93500539e-01 2.50000000e-01 2.50000000e-01] [3.43500539e-01 5.00000000e-01 5.00000000e-01] [6.56499461e-01 5.00000000e-01 5.00000000e-01] [9.06499461e-01 7.50000000e-01 7.50000000e-01] [5.93500539e-01 7.50000000e-01 7.50000000e-01] [8.43500539e-01 0.00000000e+00 5.00000000e-01] [1.56499461e-01 0.00000000e+00 5.00000000e-01] [4.06499461e-01 2.50000000e-01 7.50000000e-01] [9.35005388e-02 2.50000000e-01 7.50000000e-01] [8.43500539e-01 5.00000000e-01 1.15556091e-32] [1.56499461e-01 5.00000000e-01 0.00000000e+00] [4.06499461e-01 7.50000000e-01 2.50000000e-01] [9.35005388e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.53723949e-01 0.00000000e+00] [1.00000000e+00 1.46276051e-01 0.00000000e+00] [2.50000000e-01 3.96276051e-01 2.50000000e-01] [2.50000000e-01 1.03723949e-01 2.50000000e-01] [1.00000000e+00 3.53723949e-01 5.00000000e-01] [1.00000000e+00 6.46276051e-01 5.00000000e-01] [2.50000000e-01 8.96276051e-01 7.50000000e-01] [2.50000000e-01 6.03723949e-01 7.50000000e-01] [5.00000000e-01 8.53723949e-01 5.00000000e-01] [5.00000000e-01 1.46276051e-01 5.00000000e-01] [7.50000000e-01 3.96276051e-01 7.50000000e-01] [7.50000000e-01 1.03723949e-01 7.50000000e-01] [5.00000000e-01 3.53723949e-01 0.00000000e+00] [5.00000000e-01 6.46276051e-01 0.00000000e+00] [7.50000000e-01 8.96276051e-01 2.50000000e-01] [7.50000000e-01 6.03723949e-01 2.50000000e-01] [4.27533408e-01 1.88876575e-01 4.94854208e-01] [5.72466592e-01 8.11123425e-01 4.94854208e-01] [5.72466592e-01 1.88876575e-01 5.05145792e-01] [4.27533408e-01 8.11123425e-01 5.05145792e-01] [8.22466592e-01 6.11234252e-02 7.55145792e-01] [6.77533408e-01 4.38876575e-01 7.55145792e-01] [6.77533408e-01 6.11234252e-02 7.44854208e-01] [8.22466592e-01 4.38876575e-01 7.44854208e-01] [4.27533408e-01 6.88876575e-01 9.94854208e-01] [5.72466592e-01 3.11123425e-01 9.94854208e-01] [5.72466592e-01 6.88876575e-01 5.14579215e-03] [4.27533408e-01 3.11123425e-01 5.14579215e-03] [8.22466592e-01 5.61123425e-01 2.55145792e-01] [6.77533408e-01 9.38876575e-01 2.55145792e-01] [6.77533408e-01 5.61123425e-01 2.44854208e-01] [8.22466592e-01 9.38876575e-01 2.44854208e-01] [9.27533408e-01 1.88876575e-01 9.94854208e-01] [7.24665915e-02 8.11123425e-01 9.94854208e-01] [7.24665915e-02 1.88876575e-01 5.14579215e-03] [9.27533408e-01 8.11123425e-01 5.14579215e-03] [3.22466592e-01 6.11234252e-02 2.55145792e-01] [1.77533408e-01 4.38876575e-01 2.55145792e-01] [1.77533408e-01 6.11234252e-02 2.44854208e-01] [3.22466592e-01 4.38876575e-01 2.44854208e-01] [9.27533408e-01 6.88876575e-01 4.94854208e-01] [7.24665915e-02 3.11123425e-01 4.94854208e-01] [7.24665915e-02 6.88876575e-01 5.05145792e-01] [9.27533408e-01 3.11123425e-01 5.05145792e-01] [3.22466592e-01 5.61123425e-01 7.55145792e-01] [1.77533408e-01 9.38876575e-01 7.55145792e-01] [1.77533408e-01 5.61123425e-01 7.44854208e-01] [3.22466592e-01 9.38876575e-01 7.44854208e-01]] cellpar = Cell([21.155810816582754, 15.585435096236292, 4.872995742300163]) forces = [[ 2.13619099e-27 0.00000000e+00 1.23011707e-27] [-4.00535810e-28 1.77044262e-27 0.00000000e+00] [-4.80642972e-27 -1.77044262e-27 -3.69035120e-28] [-4.27238197e-27 1.57372678e-27 4.92046827e-28] [-4.53940584e-27 -5.90147541e-28 -2.46023413e-27] [-2.95395160e-27 -1.03275820e-27 -6.76564387e-28] [-3.20428648e-27 0.00000000e+00 9.84093653e-28] [ 0.00000000e+00 1.57372678e-27 -1.96818731e-27] [-2.46997083e-27 2.54962180e-27 -6.15058533e-28] [ 5.34047746e-28 -3.93431694e-27 7.38070240e-28] [-6.17492707e-27 0.00000000e+00 -1.10710536e-27] [ 2.13619099e-27 1.57372678e-27 4.92046827e-28] [-8.01071619e-28 -1.77044262e-27 1.38388170e-27] [-4.53940584e-27 1.57372678e-27 5.22799753e-28] [-3.20428648e-27 5.90147541e-28 1.72216389e-27] [-3.73833422e-27 3.14745355e-27 0.00000000e+00] [-6.85281789e-10 -4.91789618e-29 2.30646950e-29] [ 6.85281789e-10 2.45894809e-28 -7.68823166e-30] [ 6.85281789e-10 -1.10652664e-28 -2.49867529e-29] [-6.85281789e-10 2.45894809e-28 3.84411583e-30] [-6.85281789e-10 -9.83579235e-29 2.69088108e-29] [ 6.85281789e-10 1.47536885e-28 1.53764633e-29] [ 6.85281789e-10 6.14737022e-29 -9.61028958e-30] [-6.85281789e-10 -2.45894809e-28 1.44154344e-29] [-6.85281789e-10 1.96715847e-28 0.00000000e+00] [ 6.85281789e-10 -2.95073771e-28 -2.30646950e-29] [ 6.85281789e-10 2.95073771e-28 7.68823166e-30] [-6.85281789e-10 9.83579235e-29 -1.53764633e-29] [-6.85281789e-10 -2.95073771e-28 3.07529267e-29] [ 6.85281789e-10 -9.83579235e-29 1.53764633e-29] [ 6.85281789e-10 -1.96715847e-28 -1.53764633e-29] [-6.85281789e-10 -9.83579235e-29 4.22852742e-29] [-5.76777501e-10 1.47536885e-28 3.45970425e-29] [ 5.76777501e-10 -2.45894809e-28 0.00000000e+00] [ 5.76777501e-10 4.42610656e-28 3.84411583e-30] [-5.76777501e-10 4.91789618e-29 0.00000000e+00] [-5.76777501e-10 -4.91789618e-29 -3.84411583e-30] [ 5.76777501e-10 4.91789618e-29 7.68823166e-30] [ 5.76777501e-10 3.44252732e-28 -3.84411583e-30] [-5.76777501e-10 -4.91789618e-29 0.00000000e+00] [-5.76777501e-10 -1.96715847e-28 0.00000000e+00] [ 5.76777501e-10 -9.83579235e-29 3.84411583e-30] [ 5.76777501e-10 1.90568477e-28 7.68823166e-30] [-5.76777501e-10 -3.87284324e-28 -5.76617375e-30] [-5.76777501e-10 -1.96715847e-28 0.00000000e+00] [ 5.76777501e-10 2.95073771e-28 0.00000000e+00] [ 5.76777501e-10 -2.82779030e-28 0.00000000e+00] [-5.76777501e-10 1.90568477e-28 -1.92205792e-30] [-5.34047746e-28 1.55426958e-09 1.15323475e-29] [-3.20428648e-27 -1.55426958e-09 7.68823166e-30] [-8.01071619e-28 -1.55426958e-09 -7.68823166e-30] [ 1.60214324e-27 1.55426958e-09 -3.84411583e-30] [-2.67023873e-28 1.55426958e-09 7.68823166e-30] [-1.86916711e-27 -1.55426958e-09 0.00000000e+00] [-5.34047746e-28 -1.55426958e-09 -1.15323475e-29] [ 8.01071619e-28 1.55426958e-09 -7.68823166e-30] [ 1.60214324e-27 1.55426958e-09 -7.68823166e-30] [-5.34047746e-28 -1.55426958e-09 0.00000000e+00] [ 1.33511937e-27 -1.55426958e-09 0.00000000e+00] [ 6.67559683e-28 1.55426958e-09 -3.84411583e-30] [ 1.06809549e-27 1.55426958e-09 0.00000000e+00] [-5.34047746e-28 -1.55426958e-09 0.00000000e+00] [-1.60214324e-27 -1.55426958e-09 7.68823166e-30] [ 8.01071619e-28 1.55426958e-09 0.00000000e+00] [-3.66114087e-09 1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 1.04038673e-09] [-3.66114087e-09 1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 1.04038673e-09] [-3.66114087e-09 1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 1.04038673e-09] [-3.66114087e-09 1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 1.04038673e-09]] stress = [-1.08720006e-10 -1.90816096e-11 9.73344055e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.313813279531843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1