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 18:49:21 -367.164918 9.5404 BFGS: 1 18:49:21 -371.195544 4.8743 BFGS: 2 18:49:21 -374.592461 2.0870 BFGS: 3 18:49:21 -376.761889 1.9032 BFGS: 4 18:49:21 -377.873075 2.3626 BFGS: 5 18:49:21 -378.410671 2.4719 BFGS: 6 18:49:21 -378.746948 2.4774 BFGS: 7 18:49:21 -379.001283 2.4571 BFGS: 8 18:49:21 -379.203310 2.4261 BFGS: 9 18:49:21 -379.370029 2.3908 BFGS: 10 18:49:21 -379.514645 2.3572 BFGS: 11 18:49:21 -379.645912 2.3228 BFGS: 12 18:49:21 -379.769166 2.2879 BFGS: 13 18:49:21 -379.887510 2.2529 BFGS: 14 18:49:21 -380.002767 2.2177 BFGS: 15 18:49:21 -380.116005 2.1820 BFGS: 16 18:49:21 -380.227859 2.1457 BFGS: 17 18:49:21 -380.338728 2.1095 BFGS: 18 18:49:21 -380.448816 2.0733 BFGS: 19 18:49:21 -380.558252 2.0368 BFGS: 20 18:49:21 -380.667129 2.0004 BFGS: 21 18:49:21 -380.775454 1.9643 BFGS: 22 18:49:21 -380.883225 1.9280 BFGS: 23 18:49:21 -380.990431 1.8918 BFGS: 24 18:49:21 -381.097058 1.8564 BFGS: 25 18:49:21 -381.203064 1.8207 BFGS: 26 18:49:21 -381.308393 1.7852 BFGS: 27 18:49:21 -381.413001 1.7501 BFGS: 28 18:49:21 -381.516838 1.7155 BFGS: 29 18:49:21 -381.619864 1.6814 BFGS: 30 18:49:21 -381.722021 1.6476 BFGS: 31 18:49:21 -381.823252 1.6137 BFGS: 32 18:49:21 -381.923469 1.5793 BFGS: 33 18:49:21 -382.022648 1.5458 BFGS: 34 18:49:21 -382.120739 1.5130 BFGS: 35 18:49:21 -382.217703 1.4814 BFGS: 36 18:49:21 -382.313525 1.4511 BFGS: 37 18:49:21 -382.408202 1.4212 BFGS: 38 18:49:21 -382.501658 1.3916 BFGS: 39 18:49:21 -382.593874 1.3622 BFGS: 40 18:49:21 -382.684819 1.3332 BFGS: 41 18:49:21 -382.774465 1.3043 BFGS: 42 18:49:21 -382.862783 1.2757 BFGS: 43 18:49:21 -382.949746 1.2474 BFGS: 44 18:49:21 -383.035343 1.2192 BFGS: 45 18:49:21 -383.119542 1.1907 BFGS: 46 18:49:22 -383.202349 1.1626 BFGS: 47 18:49:22 -383.283703 1.1349 BFGS: 48 18:49:22 -383.363626 1.1074 BFGS: 49 18:49:22 -383.442104 1.0802 BFGS: 50 18:49:22 -383.519130 1.0532 BFGS: 51 18:49:22 -383.594692 1.0263 BFGS: 52 18:49:22 -383.668761 0.9993 BFGS: 53 18:49:22 -383.741329 0.9724 BFGS: 54 18:49:22 -383.812386 0.9457 BFGS: 55 18:49:22 -383.881915 0.9192 BFGS: 56 18:49:22 -383.949907 0.8928 BFGS: 57 18:49:22 -384.016356 0.8667 BFGS: 58 18:49:22 -384.081238 0.8403 BFGS: 59 18:49:22 -384.144563 0.8140 BFGS: 60 18:49:22 -384.206322 0.7879 BFGS: 61 18:49:22 -384.266520 0.7620 BFGS: 62 18:49:22 -384.325151 0.7362 BFGS: 63 18:49:22 -384.382216 0.7106 BFGS: 64 18:49:22 -384.437712 0.6852 BFGS: 65 18:49:22 -384.491643 0.6599 BFGS: 66 18:49:22 -384.544010 0.6349 BFGS: 67 18:49:22 -384.594813 0.6097 BFGS: 68 18:49:22 -384.644025 0.5840 BFGS: 69 18:49:22 -384.691626 0.5581 BFGS: 70 18:49:22 -384.737603 0.5321 BFGS: 71 18:49:22 -384.781956 0.5063 BFGS: 72 18:49:22 -384.824666 0.4799 BFGS: 73 18:49:22 -384.865737 0.4539 BFGS: 74 18:49:22 -384.905144 0.4276 BFGS: 75 18:49:22 -384.942851 0.4004 BFGS: 76 18:49:22 -384.978832 0.3729 BFGS: 77 18:49:22 -385.013090 0.3457 BFGS: 78 18:49:22 -385.045651 0.3188 BFGS: 79 18:49:22 -385.076544 0.2931 BFGS: 80 18:49:22 -385.105872 0.2688 BFGS: 81 18:49:22 -385.133645 0.2447 BFGS: 82 18:49:22 -385.159870 0.2209 BFGS: 83 18:49:22 -385.184564 0.2084 BFGS: 84 18:49:22 -385.207745 0.2070 BFGS: 85 18:49:22 -385.229433 0.2056 BFGS: 86 18:49:22 -385.249651 0.2043 BFGS: 87 18:49:22 -385.268421 0.2029 BFGS: 88 18:49:22 -385.285771 0.2016 BFGS: 89 18:49:22 -385.301727 0.2002 BFGS: 90 18:49:22 -385.316321 0.1989 BFGS: 91 18:49:22 -385.329585 0.1976 BFGS: 92 18:49:22 -385.341556 0.1962 BFGS: 93 18:49:22 -385.352281 0.1949 BFGS: 94 18:49:22 -385.361765 0.1933 BFGS: 95 18:49:22 -385.370026 0.1916 BFGS: 96 18:49:22 -385.377124 0.1899 BFGS: 97 18:49:22 -385.383146 0.1880 BFGS: 98 18:49:22 -385.388222 0.1860 BFGS: 99 18:49:22 -385.392483 0.1838 BFGS: 100 18:49:22 -385.396104 0.1812 BFGS: 101 18:49:22 -385.399448 0.1806 BFGS: 102 18:49:23 -385.402997 0.1961 BFGS: 103 18:49:23 -385.407474 0.2099 BFGS: 104 18:49:23 -385.413160 0.2197 BFGS: 105 18:49:23 -385.420032 0.2246 BFGS: 106 18:49:23 -385.428293 0.2250 BFGS: 107 18:49:23 -385.437914 0.2208 BFGS: 108 18:49:23 -385.448565 0.2129 BFGS: 109 18:49:23 -385.460071 0.2016 BFGS: 110 18:49:23 -385.472528 0.1853 BFGS: 111 18:49:23 -385.485300 0.1655 BFGS: 112 18:49:23 -385.497874 0.1431 BFGS: 113 18:49:23 -385.509881 0.1181 BFGS: 114 18:49:23 -385.520090 0.1209 BFGS: 115 18:49:23 -385.527986 0.1370 BFGS: 116 18:49:23 -385.534251 0.1479 BFGS: 117 18:49:23 -385.539329 0.1535 BFGS: 118 18:49:23 -385.543571 0.1532 BFGS: 119 18:49:23 -385.547221 0.1459 BFGS: 120 18:49:23 -385.550457 0.1286 BFGS: 121 18:49:23 -385.553420 0.0926 BFGS: 122 18:49:23 -385.555182 0.0522 BFGS: 123 18:49:23 -385.556412 0.0227 BFGS: 124 18:49:23 -385.556821 0.0111 BFGS: 125 18:49:23 -385.556904 0.0074 BFGS: 126 18:49:23 -385.556943 0.0067 BFGS: 127 18:49:23 -385.556972 0.0042 BFGS: 128 18:49:23 -385.556983 0.0019 BFGS: 129 18:49:23 -385.556987 0.0008 BFGS: 130 18:49:23 -385.556989 0.0005 BFGS: 131 18:49:23 -385.556990 0.0003 BFGS: 132 18:49:23 -385.556990 0.0001 BFGS: 133 18:49:23 -385.556990 0.0000 BFGS: 134 18:49:23 -385.556990 0.0000 BFGS: 135 18:49:23 -385.556990 0.0000 BFGS: 136 18:49:23 -385.556990 0.0000 BFGS: 137 18:49:23 -385.556990 0.0000 BFGS: 138 18:49:23 -385.556990 0.0000 BFGS: 139 18:49:23 -385.556990 0.0000 BFGS: 140 18:49:23 -385.556990 0.0000 BFGS: 141 18:49:23 -385.556990 0.0000 BFGS: 142 18:49:23 -385.556990 0.0000 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