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_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 16:14:22 -367.164918 9.540431 BFGS: 1 16:14:23 -371.195544 4.874278 BFGS: 2 16:14:23 -374.592461 2.087003 BFGS: 3 16:14:24 -376.761889 1.903163 BFGS: 4 16:14:24 -377.873075 2.362623 BFGS: 5 16:14:25 -378.410671 2.471891 BFGS: 6 16:14:25 -378.746948 2.477421 BFGS: 7 16:14:26 -379.001283 2.457083 BFGS: 8 16:14:27 -379.203310 2.426132 BFGS: 9 16:14:27 -379.370029 2.390759 BFGS: 10 16:14:28 -379.514645 2.357163 BFGS: 11 16:14:28 -379.645912 2.322751 BFGS: 12 16:14:29 -379.769166 2.287914 BFGS: 13 16:14:29 -379.887510 2.252884 BFGS: 14 16:14:29 -380.002767 2.217654 BFGS: 15 16:14:30 -380.116005 2.181951 BFGS: 16 16:14:30 -380.227859 2.145745 BFGS: 17 16:14:31 -380.338728 2.109540 BFGS: 18 16:14:31 -380.448816 2.073263 BFGS: 19 16:14:32 -380.558252 2.036842 BFGS: 20 16:14:32 -380.667129 2.000441 BFGS: 21 16:14:33 -380.775454 1.964264 BFGS: 22 16:14:33 -380.883225 1.927950 BFGS: 23 16:14:34 -380.990431 1.891834 BFGS: 24 16:14:34 -381.097058 1.856413 BFGS: 25 16:14:35 -381.203064 1.820698 BFGS: 26 16:14:35 -381.308393 1.785239 BFGS: 27 16:14:36 -381.413001 1.750058 BFGS: 28 16:14:36 -381.516838 1.715458 BFGS: 29 16:14:37 -381.619864 1.681375 BFGS: 30 16:14:37 -381.722021 1.647578 BFGS: 31 16:14:38 -381.823252 1.613742 BFGS: 32 16:14:38 -381.923469 1.579348 BFGS: 33 16:14:39 -382.022648 1.545766 BFGS: 34 16:14:39 -382.120739 1.512969 BFGS: 35 16:14:40 -382.217703 1.481442 BFGS: 36 16:14:40 -382.313525 1.451101 BFGS: 37 16:14:41 -382.408202 1.421184 BFGS: 38 16:14:41 -382.501658 1.391582 BFGS: 39 16:14:41 -382.593874 1.362249 BFGS: 40 16:14:42 -382.684819 1.333168 BFGS: 41 16:14:42 -382.774465 1.304331 BFGS: 42 16:14:43 -382.862783 1.275731 BFGS: 43 16:14:43 -382.949746 1.247398 BFGS: 44 16:14:44 -383.035343 1.219193 BFGS: 45 16:14:44 -383.119542 1.190678 BFGS: 46 16:14:45 -383.202349 1.162618 BFGS: 47 16:14:45 -383.283703 1.134898 BFGS: 48 16:14:46 -383.363626 1.107419 BFGS: 49 16:14:46 -383.442104 1.080180 BFGS: 50 16:14:47 -383.519130 1.053162 BFGS: 51 16:14:47 -383.594692 1.026262 BFGS: 52 16:14:48 -383.668761 0.999257 BFGS: 53 16:14:48 -383.741329 0.972410 BFGS: 54 16:14:49 -383.812386 0.945712 BFGS: 55 16:14:49 -383.881915 0.919186 BFGS: 56 16:14:50 -383.949907 0.892839 BFGS: 57 16:14:50 -384.016356 0.866661 BFGS: 58 16:14:51 -384.081238 0.840278 BFGS: 59 16:14:51 -384.144563 0.814009 BFGS: 60 16:14:52 -384.206322 0.787910 BFGS: 61 16:14:52 -384.266520 0.761965 BFGS: 62 16:14:53 -384.325151 0.736194 BFGS: 63 16:14:53 -384.382216 0.710599 BFGS: 64 16:14:53 -384.437712 0.685181 BFGS: 65 16:14:54 -384.491643 0.659942 BFGS: 66 16:14:54 -384.544010 0.634880 BFGS: 67 16:14:55 -384.594813 0.609729 BFGS: 68 16:14:55 -384.644025 0.584048 BFGS: 69 16:14:56 -384.691626 0.558117 BFGS: 70 16:14:56 -384.737603 0.532119 BFGS: 71 16:14:57 -384.781956 0.506284 BFGS: 72 16:14:57 -384.824666 0.479928 BFGS: 73 16:14:58 -384.865737 0.453857 BFGS: 74 16:14:58 -384.905144 0.427574 BFGS: 75 16:14:59 -384.942851 0.400358 BFGS: 76 16:14:59 -384.978832 0.372927 BFGS: 77 16:14:59 -385.013090 0.345713 BFGS: 78 16:15:00 -385.045651 0.318807 BFGS: 79 16:15:00 -385.076544 0.293104 BFGS: 80 16:15:01 -385.105872 0.268766 BFGS: 81 16:15:01 -385.133645 0.244738 BFGS: 82 16:15:02 -385.159870 0.220917 BFGS: 83 16:15:02 -385.184564 0.208433 BFGS: 84 16:15:03 -385.207745 0.207029 BFGS: 85 16:15:03 -385.229433 0.205639 BFGS: 86 16:15:04 -385.249651 0.204264 BFGS: 87 16:15:04 -385.268421 0.202904 BFGS: 88 16:15:05 -385.285771 0.201557 BFGS: 89 16:15:06 -385.301727 0.200220 BFGS: 90 16:15:06 -385.316321 0.198889 BFGS: 91 16:15:07 -385.329585 0.197560 BFGS: 92 16:15:07 -385.341556 0.196226 BFGS: 93 16:15:08 -385.352281 0.194869 BFGS: 94 16:15:08 -385.361765 0.193310 BFGS: 95 16:15:09 -385.370026 0.191641 BFGS: 96 16:15:09 -385.377124 0.189874 BFGS: 97 16:15:10 -385.383146 0.188011 BFGS: 98 16:15:10 -385.388222 0.186017 BFGS: 99 16:15:11 -385.392483 0.183778 BFGS: 100 16:15:11 -385.396104 0.181199 BFGS: 101 16:15:12 -385.399448 0.180581 BFGS: 102 16:15:12 -385.402997 0.196149 BFGS: 103 16:15:13 -385.407474 0.209865 BFGS: 104 16:15:13 -385.413160 0.219713 BFGS: 105 16:15:14 -385.420032 0.224644 BFGS: 106 16:15:14 -385.428293 0.224964 BFGS: 107 16:15:15 -385.437914 0.220758 BFGS: 108 16:15:16 -385.448565 0.212949 BFGS: 109 16:15:16 -385.460071 0.201574 BFGS: 110 16:15:17 -385.472528 0.185290 BFGS: 111 16:15:17 -385.485300 0.165532 BFGS: 112 16:15:18 -385.497874 0.143095 BFGS: 113 16:15:18 -385.509881 0.118137 BFGS: 114 16:15:19 -385.520090 0.120866 BFGS: 115 16:15:19 -385.527986 0.137020 BFGS: 116 16:15:20 -385.534251 0.147907 BFGS: 117 16:15:20 -385.539329 0.153487 BFGS: 118 16:15:21 -385.543571 0.153245 BFGS: 119 16:15:21 -385.547221 0.145925 BFGS: 120 16:15:22 -385.550457 0.128606 BFGS: 121 16:15:22 -385.553420 0.092610 BFGS: 122 16:15:23 -385.555182 0.052183 BFGS: 123 16:15:23 -385.556412 0.022666 BFGS: 124 16:15:24 -385.556821 0.011080 BFGS: 125 16:15:24 -385.556904 0.007420 BFGS: 126 16:15:24 -385.556943 0.006718 BFGS: 127 16:15:25 -385.556972 0.004234 BFGS: 128 16:15:25 -385.556983 0.001881 BFGS: 129 16:15:26 -385.556987 0.000810 BFGS: 130 16:15:26 -385.556989 0.000463 BFGS: 131 16:15:27 -385.556990 0.000342 BFGS: 132 16:15:27 -385.556990 0.000148 BFGS: 133 16:15:28 -385.556990 0.000034 BFGS: 134 16:15:28 -385.556990 0.000020 BFGS: 135 16:15:28 -385.556990 0.000004 BFGS: 136 16:15:29 -385.556990 0.000000 BFGS: 137 16:15:29 -385.556990 0.000000 BFGS: 138 16:15:30 -385.556990 0.000000 BFGS: 139 16:15:30 -385.556990 0.000000 BFGS: 140 16:15:31 -385.556990 0.000000 BFGS: 141 16:15:31 -385.556990 0.000000 BFGS: 142 16:15:32 -385.556990 0.000000 Minimization converged after 142 steps. Maximum force component: 3.849437560105986e-09 eV/Angstrom Maximum stress component: 2.743555798003702e-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] [8.82128027e-01 8.82128027e-01 0.00000000e+00] [1.17871973e-01 1.17871973e-01 0.00000000e+00] [1.17871973e-01 8.82128027e-01 0.00000000e+00] [8.82128027e-01 1.17871973e-01 7.35420995e-33] [6.17871973e-01 6.17871973e-01 5.00000000e-01] [3.82128027e-01 3.82128027e-01 5.00000000e-01] [3.82128027e-01 6.17871973e-01 5.00000000e-01] [6.17871973e-01 3.82128027e-01 5.00000000e-01] [6.21591812e-01 6.21591812e-01 8.57048313e-32] [3.78408188e-01 3.78408188e-01 0.00000000e+00] [3.78408188e-01 6.21591812e-01 0.00000000e+00] [6.21591812e-01 3.78408188e-01 3.69124769e-32] [8.78408188e-01 8.78408188e-01 5.00000000e-01] [1.21591812e-01 1.21591812e-01 5.00000000e-01] [1.21591812e-01 8.78408188e-01 5.00000000e-01] [8.78408188e-01 1.21591812e-01 5.00000000e-01] [3.07691075e-01 5.38670181e-33 0.00000000e+00] [6.92308925e-01 2.30814850e-33 3.52098409e-32] [0.00000000e+00 3.07691075e-01 3.83267480e-32] [0.00000000e+00 6.92308925e-01 1.97997960e-32] [1.92308925e-01 5.00000000e-01 5.00000000e-01] [8.07691075e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.92308925e-01 5.00000000e-01] [5.00000000e-01 8.07691075e-01 5.00000000e-01] [8.66479004e-01 1.84128184e-01 2.44591242e-01] [1.33520996e-01 8.15871816e-01 2.44591242e-01] [8.15871816e-01 8.66479004e-01 2.44591242e-01] [1.84128184e-01 1.33520996e-01 2.44591242e-01] [1.33520996e-01 1.84128184e-01 7.55408758e-01] [8.66479004e-01 8.15871816e-01 7.55408758e-01] [1.84128184e-01 8.66479004e-01 7.55408758e-01] [8.15871816e-01 1.33520996e-01 7.55408758e-01] [6.33520996e-01 3.15871816e-01 2.55408758e-01] [3.66479004e-01 6.84128184e-01 2.55408758e-01] [6.84128184e-01 6.33520996e-01 2.55408758e-01] [3.15871816e-01 3.66479004e-01 2.55408758e-01] [3.66479004e-01 3.15871816e-01 7.44591242e-01] [6.33520996e-01 6.84128184e-01 7.44591242e-01] [3.15871816e-01 6.33520996e-01 7.44591242e-01] [6.84128184e-01 3.66479004e-01 7.44591242e-01]] cellpar = Cell([[11.846113981200237, -6.677382415786025e-36, -4.1883214480310764e-38], [7.969469534213765e-36, 11.846113981200242, 1.598233701374051e-17], [5.468501992707193e-37, 7.258369200954873e-18, 5.447130708319438]]) forces = [[-1.19914513e-29 -2.19021942e-30 -1.07425712e-30] [-6.44183328e-66 -9.34493620e-30 -1.54424460e-30] [-4.67246810e-30 4.67246810e-30 -1.00711605e-30] [ 7.59276066e-30 7.00870215e-30 -1.07425712e-30] [-3.50435107e-30 -2.33623405e-30 -4.02846418e-31] [ 8.78312131e-66 1.40174043e-29 -6.44554269e-30] [-4.96449736e-30 1.28492873e-29 -2.14851423e-30] [-3.60175202e-66 -4.67246810e-30 -4.56559274e-30] [-3.36601173e-09 -3.36601173e-09 -4.53914950e-27] [ 3.36601173e-09 3.36601173e-09 4.54129801e-27] [ 3.36601173e-09 -3.36601173e-09 -4.53914950e-27] [-3.36601173e-09 3.36601173e-09 4.54022376e-27] [ 3.36601173e-09 3.36601173e-09 4.53700099e-27] [-3.36601173e-09 -3.36601173e-09 -4.54210371e-27] [-3.36601173e-09 3.36601173e-09 4.53914950e-27] [ 3.36601173e-09 -3.36601173e-09 -4.53914950e-27] [-3.84943756e-09 -3.84943756e-09 -5.19351819e-27] [ 3.84943756e-09 3.84943756e-09 5.18740835e-27] [ 3.84943756e-09 -3.84943756e-09 -5.19136967e-27] [-3.84943756e-09 3.84943756e-09 5.19069826e-27] [ 3.84943756e-09 3.84943756e-09 5.19351819e-27] [-3.84943756e-09 -3.84943756e-09 -5.18814690e-27] [-3.84943756e-09 3.84943756e-09 5.19136967e-27] [ 3.84943756e-09 -3.84943756e-09 -5.19029542e-27] [ 9.03218996e-10 2.92029256e-31 -1.34282139e-31] [-9.03218996e-10 2.92029256e-31 1.34282139e-31] [ 6.07640301e-46 9.03218996e-10 1.21869023e-27] [-6.07640301e-46 -9.03218996e-10 -1.21845524e-27] [-9.03218996e-10 -2.92029256e-31 -1.34282139e-31] [ 9.03218996e-10 -3.28532913e-31 -2.68564279e-31] [-6.07640301e-46 -9.03218996e-10 -1.21865666e-27] [ 6.07640301e-46 9.03218996e-10 1.21853077e-27] [ 4.57483956e-10 -6.43470767e-10 -1.58332944e-10] [-4.57483956e-10 6.43470767e-10 -1.58332944e-10] [ 6.43470767e-10 4.57483956e-10 -1.58332944e-10] [-6.43470767e-10 -4.57483956e-10 -1.58332944e-10] [-4.57483956e-10 -6.43470767e-10 1.58332944e-10] [ 4.57483956e-10 6.43470767e-10 1.58332944e-10] [-6.43470767e-10 4.57483956e-10 1.58332944e-10] [ 6.43470767e-10 -4.57483956e-10 1.58332944e-10] [-4.57483956e-10 6.43470767e-10 1.58332944e-10] [ 4.57483956e-10 -6.43470767e-10 1.58332944e-10] [-6.43470767e-10 -4.57483956e-10 1.58332944e-10] [ 6.43470767e-10 4.57483956e-10 1.58332944e-10] [ 4.57483956e-10 6.43470767e-10 -1.58332944e-10] [-4.57483956e-10 -6.43470767e-10 -1.58332944e-10] [ 6.43470767e-10 -4.57483956e-10 -1.58332944e-10] [-6.43470767e-10 4.57483956e-10 -1.58332944e-10]] stress = [-2.74355580e-11 -2.74355580e-11 1.64581017e-11 -8.66512978e-28 3.05630533e-33 -1.95033346e-50] energy per atom = -8.032437295495955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0