element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_19_4a_2a Parameter names: ['a', 'b/a', 'c/a', '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: 1 Parameter values for parameter set 0: ['7.2487', '0.9996965', '1.0061804', '0.57779435', '0.67725861', '0.6125175', '0.18276746', '0.070077944', '0.63461906', '0.62549865', '0.1164156', '0.18068362', '0.10562964', '0.64068751', '0.076462409', '0.99307762', '0.48004391', '0.97044983', '0.22077858', '0.75218988', '0.23092196'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.57779435 0.67725861 0.6125175 ] [0.18276746 0.07007794 0.63461906] [0.62549865 0.1164156 0.18068362] [0.10562964 0.64068751 0.07646241] [0.99307762 0.48004391 0.97044983] [0.22077858 0.75218988 0.23092196]] spacegroup = 19 cell = [[7.2487, 0, 0], [0, 7.2465, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 13:34:37 -216.473149 0.564734 BFGS: 1 13:34:37 -216.502721 0.518706 BFGS: 2 13:34:37 -216.548843 0.432706 BFGS: 3 13:34:37 -216.580024 0.387686 BFGS: 4 13:34:38 -216.630014 0.435623 BFGS: 5 13:34:38 -216.680470 0.496987 BFGS: 6 13:34:38 -216.735890 0.549900 BFGS: 7 13:34:38 -216.795571 0.588321 BFGS: 8 13:34:38 -216.858478 0.618189 BFGS: 9 13:34:38 -216.923575 0.642370 BFGS: 10 13:34:38 -216.990328 0.662552 BFGS: 11 13:34:38 -217.058191 0.680192 BFGS: 12 13:34:38 -217.125722 0.695846 BFGS: 13 13:34:38 -217.192914 0.738832 BFGS: 14 13:34:38 -217.259326 0.789342 BFGS: 15 13:34:38 -217.324758 0.842007 BFGS: 16 13:34:38 -217.388691 0.898276 BFGS: 17 13:34:38 -217.450974 0.958944 BFGS: 18 13:34:38 -217.510982 1.020111 BFGS: 19 13:34:38 -217.567863 1.078994 BFGS: 20 13:34:38 -217.621739 1.132903 BFGS: 21 13:34:38 -217.672570 1.182763 BFGS: 22 13:34:38 -217.720333 1.227158 BFGS: 23 13:34:38 -217.765207 1.268365 BFGS: 24 13:34:38 -217.807118 1.304603 BFGS: 25 13:34:39 -217.846133 1.334514 BFGS: 26 13:34:39 -217.882302 1.359522 BFGS: 27 13:34:39 -217.915729 1.378823 BFGS: 28 13:34:39 -217.946453 1.390636 BFGS: 29 13:34:39 -217.974569 1.395549 BFGS: 30 13:34:39 -218.000184 1.392895 BFGS: 31 13:34:39 -218.023412 1.382395 BFGS: 32 13:34:39 -218.044468 1.363617 BFGS: 33 13:34:39 -218.063386 1.337026 BFGS: 34 13:34:39 -218.080856 1.303071 BFGS: 35 13:34:39 -218.097227 1.258654 BFGS: 36 13:34:39 -218.113339 1.203730 BFGS: 37 13:34:39 -218.130152 1.137823 BFGS: 38 13:34:39 -218.149346 1.063260 BFGS: 39 13:34:39 -218.172175 0.979558 BFGS: 40 13:34:39 -218.199196 0.892024 BFGS: 41 13:34:39 -218.230868 0.805616 BFGS: 42 13:34:39 -218.266029 0.796959 BFGS: 43 13:34:39 -218.303713 0.808253 BFGS: 44 13:34:39 -218.343678 0.813333 BFGS: 45 13:34:40 -218.385533 0.820882 BFGS: 46 13:34:40 -218.429883 0.824817 BFGS: 47 13:34:40 -218.476474 0.822580 BFGS: 48 13:34:40 -218.525205 0.814636 BFGS: 49 13:34:40 -218.576545 0.800489 BFGS: 50 13:34:40 -218.630525 0.779745 BFGS: 51 13:34:40 -218.687912 0.750552 BFGS: 52 13:34:40 -218.748076 0.727296 BFGS: 53 13:34:40 -218.810255 0.825456 BFGS: 54 13:34:40 -218.874610 0.923071 BFGS: 55 13:34:40 -218.939985 1.016308 BFGS: 56 13:34:40 -219.009320 1.101629 BFGS: 57 13:34:40 -219.081844 1.172029 BFGS: 58 13:34:40 -219.144705 1.207664 BFGS: 59 13:34:40 -219.202139 1.205724 BFGS: 60 13:34:40 -219.257375 1.156258 BFGS: 61 13:34:40 -219.314013 1.024602 BFGS: 62 13:34:40 -219.357000 0.826390 BFGS: 63 13:34:40 -219.391653 0.637923 BFGS: 64 13:34:41 -219.417166 0.533672 BFGS: 65 13:34:41 -219.432174 0.476554 BFGS: 66 13:34:41 -219.444191 0.487887 BFGS: 67 13:34:41 -219.468152 0.586817 BFGS: 68 13:34:41 -219.500300 0.736745 BFGS: 69 13:34:41 -219.532223 0.845221 BFGS: 70 13:34:41 -219.562635 0.895974 BFGS: 71 13:34:41 -219.594435 0.903599 BFGS: 72 13:34:41 -219.625971 0.893283 BFGS: 73 13:34:41 -219.654650 0.872729 BFGS: 74 13:34:41 -219.679239 0.822360 BFGS: 75 13:34:41 -219.698316 0.745515 BFGS: 76 13:34:41 -219.710698 0.647819 BFGS: 77 13:34:41 -219.715389 0.599284 BFGS: 78 13:34:41 -219.718761 0.567653 BFGS: 79 13:34:41 -219.720691 0.558883 BFGS: 80 13:34:41 -219.723169 0.554856 BFGS: 81 13:34:41 -219.727189 0.549456 BFGS: 82 13:34:41 -219.734055 0.586481 BFGS: 83 13:34:41 -219.741544 0.612104 BFGS: 84 13:34:41 -219.749257 0.614156 BFGS: 85 13:34:41 -219.757191 0.596762 BFGS: 86 13:34:41 -219.764694 0.563393 BFGS: 87 13:34:41 -219.771790 0.511958 BFGS: 88 13:34:41 -219.777808 0.451100 BFGS: 89 13:34:41 -219.781009 0.437250 BFGS: 90 13:34:41 -219.782837 0.448291 BFGS: 91 13:34:41 -219.783563 0.454551 BFGS: 92 13:34:41 -219.784176 0.457931 BFGS: 93 13:34:41 -219.784632 0.456202 BFGS: 94 13:34:41 -219.785101 0.448637 BFGS: 95 13:34:42 -219.785635 0.435865 BFGS: 96 13:34:42 -219.786435 0.415904 BFGS: 97 13:34:42 -219.787669 0.403594 BFGS: 98 13:34:42 -219.789568 0.394345 BFGS: 99 13:34:42 -219.792188 0.386643 BFGS: 100 13:34:42 -219.795083 0.384036 BFGS: 101 13:34:42 -219.797215 0.385445 BFGS: 102 13:34:42 -219.798054 0.406086 BFGS: 103 13:34:42 -219.798325 0.420180 BFGS: 104 13:34:42 -219.798475 0.426475 BFGS: 105 13:34:42 -219.798618 0.431544 BFGS: 106 13:34:42 -219.798729 0.434495 BFGS: 107 13:34:42 -219.798797 0.435624 BFGS: 108 13:34:42 -219.798832 0.435317 BFGS: 109 13:34:42 -219.798853 0.434421 BFGS: 110 13:34:42 -219.798867 0.433006 BFGS: 111 13:34:42 -219.798880 0.430779 BFGS: 112 13:34:42 -219.798890 0.428462 BFGS: 113 13:34:42 -219.798895 0.426805 BFGS: 114 13:34:42 -219.798898 0.425915 BFGS: 115 13:34:42 -219.798899 0.425284 BFGS: 116 13:34:42 -219.798900 0.424829 BFGS: 117 13:34:42 -219.798901 0.424306 BFGS: 118 13:34:42 -219.798901 0.423987 BFGS: 119 13:34:42 -219.798902 0.423855 BFGS: 120 13:34:42 -219.798902 0.423846 BFGS: 121 13:34:42 -219.798902 0.423870 BFGS: 122 13:34:42 -219.798902 0.423888 BFGS: 123 13:34:42 -219.798902 0.423922 BFGS: 124 13:34:43 -219.798902 0.423935 BFGS: 125 13:34:43 -219.798902 0.423986 BFGS: 126 13:34:43 -219.798902 0.424051 BFGS: 127 13:34:43 -219.798903 0.424167 BFGS: 128 13:34:43 -219.798904 0.424346 BFGS: 129 13:34:43 -219.798907 0.424638 BFGS: 130 13:34:43 -219.798915 0.425098 BFGS: 131 13:34:43 -219.798937 0.425819 BFGS: 132 13:34:43 -219.798994 0.426929 BFGS: 133 13:34:43 -219.799143 0.428576 BFGS: 134 13:34:43 -219.799532 0.430814 BFGS: 135 13:34:43 -219.800544 0.433340 BFGS: 136 13:34:43 -219.803148 0.434456 BFGS: 137 13:34:43 -219.809711 0.428622 BFGS: 138 13:34:43 -219.821290 0.409712 BFGS: 139 13:34:43 -219.836779 0.389222 BFGS: 140 13:34:43 -219.855982 0.385487 BFGS: 141 13:34:43 -219.879040 0.358406 BFGS: 142 13:34:44 -219.905942 0.299281 BFGS: 143 13:34:44 -219.931318 0.205713 BFGS: 144 13:34:44 -219.945800 0.091474 BFGS: 145 13:34:44 -219.948731 0.030888 BFGS: 146 13:34:44 -219.949191 0.008869 BFGS: 147 13:34:44 -219.949272 0.002099 BFGS: 148 13:34:44 -219.949277 0.000509 BFGS: 149 13:34:44 -219.949277 0.000142 BFGS: 150 13:34:44 -219.949277 0.000032 BFGS: 151 13:34:44 -219.949277 0.000008 BFGS: 152 13:34:44 -219.949277 0.000002 BFGS: 153 13:34:44 -219.949277 0.000000 BFGS: 154 13:34:44 -219.949277 0.000000 BFGS: 155 13:34:44 -219.949277 0.000000 BFGS: 156 13:34:44 -219.949277 0.000000 BFGS: 157 13:34:44 -219.949277 0.000000 Minimization converged after 157 steps. Maximum force component: 4.300337370921614e-09 eV/Angstrom Maximum stress component: 1.0883699882229833e-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 = [[5.39955413e-01 7.05618215e-01 5.61473588e-01] [9.60044587e-01 2.94381785e-01 6.14735880e-02] [4.60044587e-01 2.05618215e-01 9.38526412e-01] [3.99554135e-02 7.94381785e-01 4.38526412e-01] [1.88526412e-01 4.43817851e-02 7.10044586e-01] [3.11473588e-01 9.55618215e-01 2.10044586e-01] [8.11473588e-01 5.44381785e-01 7.89955414e-01] [6.88526412e-01 4.55618215e-01 2.89955414e-01] [6.88526412e-01 4.43817851e-02 2.10044587e-01] [8.11473588e-01 9.55618215e-01 7.10044587e-01] [3.11473588e-01 5.44381785e-01 2.89955413e-01] [1.88526412e-01 4.55618215e-01 7.89955413e-01] [3.99554135e-02 7.05618215e-01 6.14735879e-02] [4.60044586e-01 2.94381785e-01 5.61473588e-01] [9.60044586e-01 2.05618215e-01 4.38526412e-01] [5.39955414e-01 7.94381785e-01 9.38526412e-01] [1.00000000e+00 5.00000000e-01 9.20541008e-01] [5.00000000e-01 5.00000000e-01 4.20541008e-01] [3.86513159e-12 1.00000000e+00 5.79458992e-01] [5.00000000e-01 7.94584667e-12 7.94589915e-02] [1.70541008e-01 7.50000000e-01 2.50000000e-01] [3.29458992e-01 2.50000000e-01 7.50000000e-01] [8.29458992e-01 2.50000000e-01 2.50000000e-01] [6.70541008e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([6.878514212397661, 6.089330094288487, 6.878514212635044]) forces = [[ 1.10419956e-09 -1.27734121e-09 -1.27962028e-09] [-1.10419956e-09 1.27734121e-09 -1.27962028e-09] [-1.10419956e-09 -1.27734121e-09 1.27962028e-09] [ 1.10419956e-09 1.27734121e-09 1.27962028e-09] [-2.06090563e-09 -2.35615029e-09 -5.36785164e-10] [ 2.06090563e-09 2.35615029e-09 -5.36785164e-10] [ 2.06090563e-09 -2.35615029e-09 5.36785164e-10] [-2.06090563e-09 2.35615029e-09 5.36785164e-10] [ 4.19153620e-09 2.51882713e-09 1.60381639e-09] [-4.19153620e-09 -2.51882713e-09 1.60381639e-09] [-4.19153620e-09 2.51882713e-09 -1.60381639e-09] [ 4.19153620e-09 -2.51882713e-09 -1.60381639e-09] [ 6.38707157e-10 3.08940830e-09 1.67444701e-09] [-6.38707157e-10 -3.08940830e-09 1.67444701e-09] [-6.38707157e-10 3.08940830e-09 -1.67444701e-09] [ 6.38707157e-10 -3.08940830e-09 -1.67444701e-09] [-2.74974517e-09 -3.67629056e-09 2.41303726e-09] [ 2.74974517e-09 3.67629056e-09 2.41303726e-09] [ 2.74974517e-09 -3.67629056e-09 -2.41303726e-09] [-2.74974517e-09 3.67629056e-09 -2.41303726e-09] [ 1.66745107e-09 -4.30033737e-09 1.13287390e-09] [-1.66745107e-09 4.30033737e-09 1.13287390e-09] [-1.66745107e-09 -4.30033737e-09 -1.13287390e-09] [ 1.66745107e-09 4.30033737e-09 -1.13287390e-09]] stress = [8.90822998e-11 1.75217086e-11 1.08836999e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.164553200019885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_19_4a_2a, while relaxed is A2B_tP12_92_b_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.