element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_g3h_i 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: ['12.3658', '0.41613968', '0.604288', '0.40137096', '0.80057512', '0.62764253', '0.1402553', '0.48117432'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.604288 0.395712 0.25 ] [0.40137096 0.59862904 0.25 ] [0.80057512 0.19942488 0.25 ] [0.8597447 0.48738723 0.48117432]] spacegroup = 163 cell = [[12.3658, 0, 0], [-6.1829, 10.709096938118, 0], [0, 0, 5.1459]] ========================================= Step Time Energy fmax BFGS: 0 17:33:08 -210.250921 10.884569 BFGS: 1 17:33:08 -214.650779 5.727035 BFGS: 2 17:33:09 -218.725682 2.841694 BFGS: 3 17:33:10 -221.078968 2.446847 BFGS: 4 17:33:10 -222.370862 2.944095 BFGS: 5 17:33:11 -222.951064 3.106901 BFGS: 6 17:33:11 -223.378041 3.177256 BFGS: 7 17:33:11 -223.754113 3.206725 BFGS: 8 17:33:12 -224.099858 3.211357 BFGS: 9 17:33:12 -224.422775 3.200704 BFGS: 10 17:33:13 -224.726984 3.180825 BFGS: 11 17:33:13 -225.015783 3.155398 BFGS: 12 17:33:14 -225.292054 3.126593 BFGS: 13 17:33:14 -225.557333 3.095966 BFGS: 14 17:33:15 -225.813236 3.064165 BFGS: 15 17:33:15 -226.061077 3.031517 BFGS: 16 17:33:15 -226.301958 2.998370 BFGS: 17 17:33:16 -226.536772 2.964957 BFGS: 18 17:33:17 -226.766246 2.931423 BFGS: 19 17:33:17 -226.990971 2.897650 BFGS: 20 17:33:17 -227.211465 2.862058 BFGS: 21 17:33:18 -227.428129 2.826934 BFGS: 22 17:33:18 -227.641303 2.789697 BFGS: 23 17:33:18 -227.851245 2.752210 BFGS: 24 17:33:18 -228.058166 2.714884 BFGS: 25 17:33:19 -228.262241 2.677714 BFGS: 26 17:33:19 -228.463555 2.640044 BFGS: 27 17:33:19 -228.662093 2.601641 BFGS: 28 17:33:19 -228.857954 2.563155 BFGS: 29 17:33:19 -229.051130 2.524571 BFGS: 30 17:33:20 -229.241689 2.485937 BFGS: 31 17:33:20 -229.429677 2.447333 BFGS: 32 17:33:20 -229.615162 2.408792 BFGS: 33 17:33:20 -229.798196 2.370345 BFGS: 34 17:33:21 -229.978835 2.332006 BFGS: 35 17:33:21 -230.157126 2.293787 BFGS: 36 17:33:22 -230.333118 2.255691 BFGS: 37 17:33:23 -230.506851 2.217721 BFGS: 38 17:33:23 -230.678367 2.179876 BFGS: 39 17:33:23 -230.847700 2.142153 BFGS: 40 17:33:24 -231.014885 2.104550 BFGS: 41 17:33:24 -231.179954 2.067060 BFGS: 42 17:33:24 -231.342936 2.029677 BFGS: 43 17:33:25 -231.503858 1.992394 BFGS: 44 17:33:25 -231.662746 1.955201 BFGS: 45 17:33:25 -231.819626 1.918089 BFGS: 46 17:33:26 -231.974519 1.881048 BFGS: 47 17:33:26 -232.127447 1.843812 BFGS: 48 17:33:26 -232.278377 1.805698 BFGS: 49 17:33:27 -232.427287 1.766843 BFGS: 50 17:33:27 -232.574171 1.727626 BFGS: 51 17:33:27 -232.719034 1.688847 BFGS: 52 17:33:27 -232.862047 1.655513 BFGS: 53 17:33:27 -233.003389 1.626740 BFGS: 54 17:33:27 -233.143030 1.597950 BFGS: 55 17:33:28 -233.281005 1.569135 BFGS: 56 17:33:28 -233.417346 1.540240 BFGS: 57 17:33:28 -233.552074 1.511223 BFGS: 58 17:33:28 -233.685210 1.482044 BFGS: 59 17:33:29 -233.816767 1.452665 BFGS: 60 17:33:29 -233.946763 1.423050 BFGS: 61 17:33:29 -234.075207 1.393164 BFGS: 62 17:33:30 -234.202110 1.362971 BFGS: 63 17:33:30 -234.327481 1.332432 BFGS: 64 17:33:30 -234.451325 1.301509 BFGS: 65 17:33:30 -234.573648 1.270162 BFGS: 66 17:33:31 -234.694450 1.238347 BFGS: 67 17:33:31 -234.813731 1.206020 BFGS: 68 17:33:31 -234.931487 1.173137 BFGS: 69 17:33:31 -235.047712 1.139648 BFGS: 70 17:33:31 -235.162393 1.105507 BFGS: 71 17:33:31 -235.275516 1.070662 BFGS: 72 17:33:31 -235.387061 1.035064 BFGS: 73 17:33:31 -235.497003 0.998662 BFGS: 74 17:33:31 -235.605311 0.961406 BFGS: 75 17:33:31 -235.711949 0.923246 BFGS: 76 17:33:31 -235.816873 0.884094 BFGS: 77 17:33:31 -235.919996 0.842766 BFGS: 78 17:33:32 -236.021240 0.799572 BFGS: 79 17:33:32 -236.120526 0.754884 BFGS: 80 17:33:32 -236.217748 0.708986 BFGS: 81 17:33:32 -236.312833 0.690863 BFGS: 82 17:33:32 -236.405676 0.674645 BFGS: 83 17:33:32 -236.496187 0.658271 BFGS: 84 17:33:32 -236.584255 0.641610 BFGS: 85 17:33:32 -236.669567 0.623697 BFGS: 86 17:33:32 -236.751850 0.604837 BFGS: 87 17:33:33 -236.831011 0.585532 BFGS: 88 17:33:33 -236.906925 0.565949 BFGS: 89 17:33:33 -236.979542 0.546141 BFGS: 90 17:33:33 -237.048819 0.526164 BFGS: 91 17:33:33 -237.114774 0.506060 BFGS: 92 17:33:33 -237.177480 0.485876 BFGS: 93 17:33:33 -237.237098 0.472049 BFGS: 94 17:33:34 -237.293896 0.465328 BFGS: 95 17:33:34 -237.348013 0.457565 BFGS: 96 17:33:35 -237.398066 0.448867 BFGS: 97 17:33:35 -237.445033 0.439074 BFGS: 98 17:33:36 -237.489934 0.428021 BFGS: 99 17:33:36 -237.533743 0.423921 BFGS: 100 17:33:36 -237.577152 0.473534 BFGS: 101 17:33:37 -237.621156 0.518121 BFGS: 102 17:33:37 -237.666295 0.557967 BFGS: 103 17:33:37 -237.712873 0.593179 BFGS: 104 17:33:38 -237.760985 0.623882 BFGS: 105 17:33:38 -237.810550 0.650199 BFGS: 106 17:33:38 -237.861342 0.672231 BFGS: 107 17:33:38 -237.913003 0.690035 BFGS: 108 17:33:39 -237.964967 0.703505 BFGS: 109 17:33:39 -238.016824 0.712257 BFGS: 110 17:33:39 -238.067946 0.716176 BFGS: 111 17:33:40 -238.117617 0.714761 BFGS: 112 17:33:40 -238.165060 0.707103 BFGS: 113 17:33:40 -238.209458 0.691557 BFGS: 114 17:33:40 -238.250045 0.664791 BFGS: 115 17:33:40 -238.284855 0.621100 BFGS: 116 17:33:41 -238.306424 0.575438 BFGS: 117 17:33:41 -238.324964 0.528032 BFGS: 118 17:33:41 -238.343215 0.479492 BFGS: 119 17:33:41 -238.361552 0.430216 BFGS: 120 17:33:42 -238.379812 0.380450 BFGS: 121 17:33:42 -238.397852 0.330349 BFGS: 122 17:33:42 -238.415715 0.279999 BFGS: 123 17:33:42 -238.433643 0.229434 BFGS: 124 17:33:42 -238.452029 0.214218 BFGS: 125 17:33:43 -238.471353 0.207215 BFGS: 126 17:33:43 -238.492141 0.197404 BFGS: 127 17:33:43 -238.514963 0.184133 BFGS: 128 17:33:43 -238.537423 0.168678 BFGS: 129 17:33:43 -238.556632 0.153718 BFGS: 130 17:33:44 -238.573816 0.139084 BFGS: 131 17:33:44 -238.589483 0.124684 BFGS: 132 17:33:44 -238.603805 0.110480 BFGS: 133 17:33:44 -238.616798 0.097477 BFGS: 134 17:33:44 -238.628398 0.095918 BFGS: 135 17:33:45 -238.638508 0.090845 BFGS: 136 17:33:45 -238.647025 0.082845 BFGS: 137 17:33:45 -238.653855 0.072384 BFGS: 138 17:33:45 -238.658917 0.059794 BFGS: 139 17:33:45 -238.662146 0.045218 BFGS: 140 17:33:45 -238.663496 0.028279 BFGS: 141 17:33:45 -238.663631 0.024772 BFGS: 142 17:33:46 -238.663863 0.017838 BFGS: 143 17:33:46 -238.663976 0.017082 BFGS: 144 17:33:46 -238.664141 0.020479 BFGS: 145 17:33:46 -238.664368 0.020891 BFGS: 146 17:33:46 -238.664650 0.015951 BFGS: 147 17:33:47 -238.664821 0.007890 BFGS: 148 17:33:47 -238.664865 0.002513 BFGS: 149 17:33:47 -238.664869 0.001268 BFGS: 150 17:33:47 -238.664870 0.000693 BFGS: 151 17:33:47 -238.664870 0.000428 BFGS: 152 17:33:47 -238.664870 0.000149 BFGS: 153 17:33:47 -238.664870 0.000112 BFGS: 154 17:33:47 -238.664870 0.000047 BFGS: 155 17:33:48 -238.664870 0.000005 BFGS: 156 17:33:48 -238.664870 0.000002 BFGS: 157 17:33:48 -238.664870 0.000001 BFGS: 158 17:33:48 -238.664870 0.000000 BFGS: 159 17:33:48 -238.664870 0.000000 BFGS: 160 17:33:48 -238.664870 0.000000 BFGS: 161 17:33:48 -238.664870 0.000000 BFGS: 162 17:33:49 -238.664870 0.000000 BFGS: 163 17:33:49 -238.664870 0.000000 BFGS: 164 17:33:49 -238.664870 0.000000 Minimization converged after 164 steps. Maximum force component: 5.584415015067256e-09 eV/Angstrom Maximum stress component: 3.0611592696939383e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 1.08860495e-53] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.89447688e-01 4.10552312e-01 2.50000000e-01] [5.89447688e-01 1.78895377e-01 2.50000000e-01] [8.21104623e-01 4.10552312e-01 2.50000000e-01] [4.10552312e-01 5.89447688e-01 7.50000000e-01] [4.10552312e-01 8.21104623e-01 7.50000000e-01] [1.78895377e-01 5.89447688e-01 7.50000000e-01] [4.11205298e-01 5.88794702e-01 2.50000000e-01] [4.11205298e-01 8.22410595e-01 2.50000000e-01] [1.77589405e-01 5.88794702e-01 2.50000000e-01] [5.88794702e-01 4.11205298e-01 7.50000000e-01] [5.88794702e-01 1.77589405e-01 7.50000000e-01] [8.22410595e-01 4.11205298e-01 7.50000000e-01] [8.11607975e-01 1.88392025e-01 2.50000000e-01] [8.11607975e-01 6.23215951e-01 2.50000000e-01] [3.76784049e-01 1.88392025e-01 2.50000000e-01] [1.88392025e-01 8.11607975e-01 7.50000000e-01] [1.88392025e-01 3.76784049e-01 7.50000000e-01] [6.23215951e-01 8.11607975e-01 7.50000000e-01] [8.70666132e-01 4.35333066e-01 4.98113212e-01] [5.64666934e-01 4.35333066e-01 4.98113212e-01] [5.64666934e-01 1.29333868e-01 4.98113212e-01] [5.64666934e-01 1.29333868e-01 1.88678840e-03] [5.64666934e-01 4.35333066e-01 1.88678840e-03] [8.70666132e-01 4.35333066e-01 1.88678840e-03] [1.29333868e-01 5.64666934e-01 5.01886788e-01] [4.35333066e-01 5.64666934e-01 5.01886788e-01] [4.35333066e-01 8.70666132e-01 5.01886788e-01] [4.35333066e-01 8.70666132e-01 9.98113212e-01] [4.35333066e-01 5.64666934e-01 9.98113212e-01] [1.29333868e-01 5.64666934e-01 9.98113212e-01]] cellpar = Cell([[14.081107626591137, 5.121199406776181e-17, -8.206845979870344e-38], [-7.040553813295569, 12.194596918050731, 4.501768717882916e-36], [-7.767769175700215e-37, -3.26172425996388e-35, 5.754422018898967]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.31977162e-09 -1.33932077e-09 -1.81577543e-29] [-8.13050980e-29 2.67864154e-09 9.79836296e-46] [-2.31977162e-09 -1.33932077e-09 1.81577543e-29] [-2.31977162e-09 1.33932077e-09 1.24834560e-29] [-1.57111643e-25 -2.67864154e-09 2.42103390e-29] [ 2.31977162e-09 1.33932077e-09 1.51314619e-29] [ 4.83624527e-09 -2.79220751e-09 -3.02629238e-30] [ 7.59671466e-26 5.58441502e-09 6.05258475e-30] [-4.83624527e-09 -2.79220751e-09 6.05258475e-30] [-4.83624527e-09 2.79220751e-09 -9.07887713e-30] [ 6.52009055e-25 -5.58441502e-09 -8.32230403e-30] [ 4.83624527e-09 2.79220751e-09 -6.80915784e-30] [ 8.81994372e-10 -5.09219688e-10 1.06393091e-31] [-2.33702801e-26 1.01843938e-09 -7.09287275e-32] [-8.81994372e-10 -5.09219688e-10 9.45716367e-32] [-8.81994372e-10 5.09219688e-10 1.91411012e-46] [ 2.33702801e-26 -1.01843938e-09 -2.36429092e-32] [ 8.81994372e-10 5.09219688e-10 1.89143273e-31] [ 6.31958537e-10 4.92423742e-10 -1.80426956e-09] [-7.42430739e-10 3.01080277e-10 -1.80426956e-09] [ 1.10472201e-10 -7.93504019e-10 -1.80426956e-09] [-1.10472201e-10 -7.93504019e-10 1.80426956e-09] [-6.31958537e-10 4.92423742e-10 1.80426956e-09] [ 7.42430739e-10 3.01080277e-10 1.80426956e-09] [-6.31958537e-10 -4.92423742e-10 1.80426956e-09] [ 7.42430739e-10 -3.01080277e-10 1.80426956e-09] [-1.10472201e-10 7.93504019e-10 1.80426956e-09] [ 1.10472201e-10 7.93504019e-10 -1.80426956e-09] [ 6.31958537e-10 -4.92423742e-10 -1.80426956e-09] [-7.42430739e-10 -3.01080277e-10 -1.80426956e-09]] stress = [ 3.06115927e-11 3.06115927e-11 -1.58720816e-11 2.81042036e-33 1.62259695e-33 9.96858525e-27] energy per atom = -6.629579720120424 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_163_g3h_i, while relaxed is A2B_hP36_194_g3h_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.