element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 09:34:47 -182.547415 0.533356 BFGS: 1 09:34:47 -182.595951 0.505792 BFGS: 2 09:34:47 -182.651183 0.440877 BFGS: 3 09:34:47 -182.665221 0.378048 BFGS: 4 09:34:47 -182.679432 0.264346 BFGS: 5 09:34:47 -182.684793 0.221305 BFGS: 6 09:34:47 -182.696231 0.199118 BFGS: 7 09:34:47 -182.710387 0.255496 BFGS: 8 09:34:47 -182.726338 0.267669 BFGS: 9 09:34:47 -182.742512 0.240050 BFGS: 10 09:34:47 -182.758378 0.218058 BFGS: 11 09:34:47 -182.773440 0.204532 BFGS: 12 09:34:47 -182.787820 0.210651 BFGS: 13 09:34:47 -182.801574 0.238975 BFGS: 14 09:34:47 -182.815148 0.249326 BFGS: 15 09:34:47 -182.829165 0.232978 BFGS: 16 09:34:47 -182.844736 0.283530 BFGS: 17 09:34:47 -182.860014 0.286159 BFGS: 18 09:34:47 -182.875204 0.233193 BFGS: 19 09:34:47 -182.889976 0.216709 BFGS: 20 09:34:47 -182.904205 0.233948 BFGS: 21 09:34:47 -182.920985 0.232119 BFGS: 22 09:34:47 -182.933696 0.137366 BFGS: 23 09:34:47 -182.940505 0.105044 BFGS: 24 09:34:47 -182.943486 0.095116 BFGS: 25 09:34:47 -182.945669 0.091423 BFGS: 26 09:34:47 -182.948357 0.090408 BFGS: 27 09:34:47 -182.951601 0.094902 BFGS: 28 09:34:47 -182.954930 0.096642 BFGS: 29 09:34:47 -182.958185 0.116685 BFGS: 30 09:34:47 -182.962013 0.129475 BFGS: 31 09:34:47 -182.967076 0.124575 BFGS: 32 09:34:47 -182.972804 0.129281 BFGS: 33 09:34:47 -182.978236 0.100751 BFGS: 34 09:34:47 -182.982058 0.080891 BFGS: 35 09:34:47 -182.983995 0.082130 BFGS: 36 09:34:47 -182.985177 0.071955 BFGS: 37 09:34:47 -182.985597 0.079528 BFGS: 38 09:34:47 -182.985917 0.082471 BFGS: 39 09:34:47 -182.986324 0.086386 BFGS: 40 09:34:47 -182.987219 0.088870 BFGS: 41 09:34:47 -182.989054 0.104971 BFGS: 42 09:34:47 -182.992014 0.126671 BFGS: 43 09:34:47 -182.994668 0.109057 BFGS: 44 09:34:48 -182.996786 0.056375 BFGS: 45 09:34:48 -182.997346 0.024098 BFGS: 46 09:34:48 -182.997423 0.023925 BFGS: 47 09:34:48 -182.997479 0.023317 BFGS: 48 09:34:48 -182.997546 0.022240 BFGS: 49 09:34:48 -182.997720 0.023291 BFGS: 50 09:34:48 -182.998061 0.032093 BFGS: 51 09:34:48 -182.998720 0.049780 BFGS: 52 09:34:48 -182.999672 0.056693 BFGS: 53 09:34:48 -183.000408 0.038756 BFGS: 54 09:34:48 -183.000683 0.012438 BFGS: 55 09:34:48 -183.000720 0.006518 BFGS: 56 09:34:48 -183.000723 0.006477 BFGS: 57 09:34:48 -183.000726 0.006400 BFGS: 58 09:34:48 -183.000731 0.006386 BFGS: 59 09:34:48 -183.000742 0.006184 BFGS: 60 09:34:48 -183.000760 0.005421 BFGS: 61 09:34:48 -183.000781 0.004976 BFGS: 62 09:34:48 -183.000793 0.002506 BFGS: 63 09:34:48 -183.000796 0.000558 BFGS: 64 09:34:48 -183.000796 0.000147 BFGS: 65 09:34:48 -183.000796 0.000101 BFGS: 66 09:34:48 -183.000796 0.000035 BFGS: 67 09:34:48 -183.000796 0.000008 BFGS: 68 09:34:48 -183.000796 0.000002 BFGS: 69 09:34:48 -183.000796 0.000001 BFGS: 70 09:34:48 -183.000796 0.000000 BFGS: 71 09:34:48 -183.000796 0.000000 BFGS: 72 09:34:48 -183.000796 0.000000 BFGS: 73 09:34:48 -183.000796 0.000000 BFGS: 74 09:34:48 -183.000796 0.000000 Minimization converged after 74 steps. Maximum force component: 5.6566112474568605e-09 eV/Angstrom Maximum stress component: 1.1290267022127726e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.05196427 0.02643589 0.77411468] [0.05196427 0.97356411 0.27411468] [0.55196427 0.52643589 0.77411468] [0.55196427 0.47356411 0.27411468] [0.30461451 0.80620475 0.68460879] [0.30461451 0.19379525 0.18460879] [0.80461451 0.30620475 0.68460879] [0.80461451 0.69379525 0.18460879] [0.49923562 0.08736317 0.72034904] [0.49923562 0.91263683 0.22034904] [0.99923562 0.58736317 0.72034904] [0.99923562 0.41263683 0.22034904] [0.60854513 0.92513378 0.97730545] [0.60854513 0.07486622 0.47730545] [0.10854513 0.42513378 0.97730545] [0.10854513 0.57486622 0.47730545] [0.36291724 0.96121386 0.78946998] [0.36291724 0.03878614 0.28946998] [0.86291724 0.46121386 0.78946998] [0.86291724 0.53878614 0.28946998] [0.24162325 0.6237648 0.66415206] [0.24162325 0.3762352 0.16415206] [0.74162325 0.1237648 0.66415206] [0.74162325 0.8762352 0.16415206]] cellpar = Cell([[5.0797600601521635, -7.105010255747556e-19, -0.010343390878932835], [-1.2441257650147813e-18, 8.683157762602434, -3.162110204834733e-18], [-4.862408850035092, -2.3153651789922557e-18, 8.20977721056795]]) forces = [[ 1.82980837e-09 1.53649967e-09 -2.29914844e-09] [ 1.82980837e-09 -1.53649967e-09 -2.29914844e-09] [ 1.82980837e-09 1.53649967e-09 -2.29914844e-09] [ 1.82980837e-09 -1.53649967e-09 -2.29914844e-09] [ 2.57684863e-10 -1.69148109e-10 -8.09946451e-10] [ 2.57684863e-10 1.69148109e-10 -8.09946451e-10] [ 2.57684863e-10 -1.69148109e-10 -8.09946451e-10] [ 2.57684863e-10 1.69148109e-10 -8.09946451e-10] [-7.76957747e-10 -8.61269125e-11 -5.84578164e-10] [-7.76957747e-10 8.61269125e-11 -5.84578164e-10] [-7.76957747e-10 -8.61269125e-11 -5.84578164e-10] [-7.76957747e-10 8.61269125e-11 -5.84578164e-10] [ 3.80968735e-10 4.04396974e-10 9.02437859e-10] [ 3.80968735e-10 -4.04396974e-10 9.02437859e-10] [ 3.80968735e-10 4.04396974e-10 9.02437859e-10] [ 3.80968735e-10 -4.04396974e-10 9.02437859e-10] [-1.62672830e-09 -3.36975326e-09 5.65661125e-09] [-1.62672830e-09 3.36975326e-09 5.65661125e-09] [-1.62672830e-09 -3.36975326e-09 5.65661125e-09] [-1.62672830e-09 3.36975326e-09 5.65661125e-09] [-6.47748298e-11 2.70856435e-10 -2.86537781e-09] [-6.47748298e-11 -2.70856435e-10 -2.86537781e-09] [-6.47748298e-11 2.70856435e-10 -2.86537781e-09] [-6.47748298e-11 -2.70856435e-10 -2.86537781e-09]] stress = [ 7.00584849e-11 6.36611177e-11 1.12902670e-10 1.70787583e-26 -6.29882808e-11 -9.54618304e-27] energy per atom = -7.6250331824467255 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 09:34:51 -177.724007 3.506763 BFGS: 1 09:34:51 -178.664232 0.826816 BFGS: 2 09:34:51 -178.741944 0.487421 BFGS: 3 09:34:51 -178.780666 0.422018 BFGS: 4 09:34:51 -178.804947 0.222660 BFGS: 5 09:34:51 -178.809836 0.220042 BFGS: 6 09:34:51 -178.812574 0.227325 BFGS: 7 09:34:51 -178.817675 0.233606 BFGS: 8 09:34:51 -178.827351 0.227078 BFGS: 9 09:34:51 -178.838243 0.252272 BFGS: 10 09:34:51 -178.849142 0.245994 BFGS: 11 09:34:51 -178.859628 0.211104 BFGS: 12 09:34:51 -178.868935 0.161416 BFGS: 13 09:34:51 -178.876468 0.112408 BFGS: 14 09:34:52 -178.881662 0.080498 BFGS: 15 09:34:52 -178.883711 0.070809 BFGS: 16 09:34:52 -178.884682 0.069507 BFGS: 17 09:34:52 -178.885543 0.066556 BFGS: 18 09:34:52 -178.886002 0.064474 BFGS: 19 09:34:52 -178.886655 0.062725 BFGS: 20 09:34:52 -178.887591 0.062866 BFGS: 21 09:34:52 -178.889131 0.094844 BFGS: 22 09:34:52 -178.891413 0.128670 BFGS: 23 09:34:52 -178.894462 0.138891 BFGS: 24 09:34:52 -178.897429 0.108031 BFGS: 25 09:34:52 -178.899277 0.052223 BFGS: 26 09:34:52 -178.900096 0.051097 BFGS: 27 09:34:52 -178.900569 0.049101 BFGS: 28 09:34:52 -178.901039 0.045785 BFGS: 29 09:34:52 -178.901588 0.046118 BFGS: 30 09:34:52 -178.902111 0.045390 BFGS: 31 09:34:52 -178.902485 0.033183 BFGS: 32 09:34:52 -178.902687 0.030793 BFGS: 33 09:34:52 -178.902795 0.028804 BFGS: 34 09:34:52 -178.902878 0.026708 BFGS: 35 09:34:52 -178.902987 0.023458 BFGS: 36 09:34:52 -178.903157 0.026396 BFGS: 37 09:34:52 -178.903375 0.027294 BFGS: 38 09:34:52 -178.903538 0.015791 BFGS: 39 09:34:52 -178.903600 0.008091 BFGS: 40 09:34:52 -178.903621 0.007318 BFGS: 41 09:34:52 -178.903642 0.008600 BFGS: 42 09:34:52 -178.903679 0.009607 BFGS: 43 09:34:52 -178.903727 0.011389 BFGS: 44 09:34:52 -178.903774 0.012610 BFGS: 45 09:34:52 -178.903809 0.010066 BFGS: 46 09:34:52 -178.903833 0.008100 BFGS: 47 09:34:52 -178.903845 0.004425 BFGS: 48 09:34:52 -178.903849 0.003224 BFGS: 49 09:34:52 -178.903850 0.003171 BFGS: 50 09:34:52 -178.903851 0.003097 BFGS: 51 09:34:52 -178.903852 0.002882 BFGS: 52 09:34:52 -178.903854 0.002512 BFGS: 53 09:34:52 -178.903854 0.002153 BFGS: 54 09:34:52 -178.903855 0.001965 BFGS: 55 09:34:53 -178.903855 0.001827 BFGS: 56 09:34:53 -178.903856 0.001568 BFGS: 57 09:34:53 -178.903857 0.001941 BFGS: 58 09:34:53 -178.903859 0.001863 BFGS: 59 09:34:53 -178.903860 0.000995 BFGS: 60 09:34:53 -178.903860 0.000238 BFGS: 61 09:34:53 -178.903860 0.000070 BFGS: 62 09:34:53 -178.903860 0.000029 BFGS: 63 09:34:53 -178.903860 0.000007 BFGS: 64 09:34:53 -178.903860 0.000001 BFGS: 65 09:34:53 -178.903860 0.000000 BFGS: 66 09:34:53 -178.903860 0.000000 Minimization converged after 66 steps. Maximum force component: 8.151388758426135e-09 eV/Angstrom Maximum stress component: 3.1250482589344553e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.20944642 0.93959936 0.96169804] [0.20944642 0.06040064 0.46169804] [0.70944642 0.43959936 0.96169804] [0.70944642 0.56040064 0.46169804] [0.90726883 0.99349882 0.76088525] [0.90726883 0.00650118 0.26088525] [0.40726883 0.49349882 0.76088525] [0.40726883 0.50650118 0.26088525] [0.50716237 0.03605296 0.13850163] [0.50716237 0.96394704 0.63850163] [0.00716237 0.53605296 0.13850163] [0.00716237 0.46394704 0.63850163] [0.52995014 0.25706141 0.47310982] [0.52995014 0.74293859 0.97310982] [0.02995014 0.75706141 0.47310982] [0.02995014 0.24293859 0.97310982] [0.50730657 0.45199647 0.49055339] [0.50730657 0.54800353 0.99055339] [0.00730657 0.95199647 0.49055339] [0.00730657 0.04800353 0.99055339] [0.44372566 0.07879694 0.42478187] [0.44372566 0.92120306 0.92478187] [0.94372566 0.57879694 0.42478187] [0.94372566 0.42120306 0.92478187]] cellpar = Cell([[7.026332239389983, 3.3784550869682267e-20, -0.10461422301576506], [1.5517636426429262e-20, 8.15598999690253, 2.9712736987373523e-18], [0.8315883650139321, 1.975900774834813e-18, 5.456488355900675]]) forces = [[-1.54924496e-10 -4.90043851e-09 -6.24776683e-10] [-1.54924496e-10 4.90043851e-09 -6.24776683e-10] [-1.54924496e-10 -4.90043851e-09 -6.24776683e-10] [-1.54924496e-10 4.90043851e-09 -6.24776683e-10] [ 9.32733063e-10 -3.28952310e-10 -8.48587348e-10] [ 9.32733063e-10 3.28952310e-10 -8.48587348e-10] [ 9.32733063e-10 -3.28952310e-10 -8.48587348e-10] [ 9.32733063e-10 3.28952310e-10 -8.48587348e-10] [-1.58841544e-09 4.48414178e-09 1.90021224e-09] [-1.58841544e-09 -4.48414178e-09 1.90021224e-09] [-1.58841544e-09 4.48414178e-09 1.90021224e-09] [-1.58841544e-09 -4.48414178e-09 1.90021224e-09] [-1.66774003e-09 -1.13741837e-09 -4.20632576e-09] [-1.66774003e-09 1.13741837e-09 -4.20632576e-09] [-1.66774003e-09 -1.13741837e-09 -4.20632576e-09] [-1.66774003e-09 1.13741837e-09 -4.20632576e-09] [-8.60546845e-10 1.28756540e-09 3.75044638e-10] [-8.60546845e-10 -1.28756540e-09 3.75044638e-10] [-8.60546845e-10 1.28756540e-09 3.75044638e-10] [-8.60546845e-10 -1.28756540e-09 3.75044638e-10] [ 3.33889423e-09 -8.15138876e-09 3.40443504e-09] [ 3.33889423e-09 8.15138876e-09 3.40443504e-09] [ 3.33889423e-09 -8.15138876e-09 3.40443504e-09] [ 3.33889423e-09 8.15138876e-09 3.40443504e-09]] stress = [-9.17185249e-11 3.12504826e-10 1.42902403e-10 -1.21288760e-31 2.74605512e-11 9.67571797e-31] energy per atom = -7.45432750666652 =============================================== 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