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_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 -36.948810 0.203892 BFGS: 1 13:34:37 -36.955657 0.202906 BFGS: 2 13:34:37 -36.979077 0.194206 BFGS: 3 13:34:37 -36.982525 0.193505 BFGS: 4 13:34:37 -37.014679 0.189098 BFGS: 5 13:34:37 -37.044308 0.185362 BFGS: 6 13:34:37 -37.071336 0.181714 BFGS: 7 13:34:37 -37.095590 0.178977 BFGS: 8 13:34:37 -37.117092 0.177088 BFGS: 9 13:34:37 -37.135954 0.172967 BFGS: 10 13:34:37 -37.152542 0.175315 BFGS: 11 13:34:37 -37.167385 0.185773 BFGS: 12 13:34:37 -37.181077 0.197259 BFGS: 13 13:34:37 -37.194212 0.206224 BFGS: 14 13:34:37 -37.207314 0.212653 BFGS: 15 13:34:37 -37.220778 0.220205 BFGS: 16 13:34:37 -37.234862 0.228496 BFGS: 17 13:34:37 -37.249702 0.235707 BFGS: 18 13:34:37 -37.265319 0.240140 BFGS: 19 13:34:37 -37.281697 0.242251 BFGS: 20 13:34:37 -37.298787 0.242214 BFGS: 21 13:34:37 -37.316396 0.239476 BFGS: 22 13:34:37 -37.334213 0.233027 BFGS: 23 13:34:37 -37.352160 0.222674 BFGS: 24 13:34:37 -37.369818 0.207414 BFGS: 25 13:34:37 -37.386606 0.185953 BFGS: 26 13:34:37 -37.401756 0.156493 BFGS: 27 13:34:37 -37.414213 0.119677 BFGS: 28 13:34:37 -37.421213 0.131741 BFGS: 29 13:34:37 -37.425334 0.132165 BFGS: 30 13:34:37 -37.432717 0.115407 BFGS: 31 13:34:37 -37.436050 0.090363 BFGS: 32 13:34:37 -37.438760 0.059423 BFGS: 33 13:34:37 -37.441081 0.063846 BFGS: 34 13:34:37 -37.443506 0.068006 BFGS: 35 13:34:37 -37.445647 0.066131 BFGS: 36 13:34:37 -37.448642 0.073444 BFGS: 37 13:34:37 -37.453595 0.112738 BFGS: 38 13:34:37 -37.461544 0.156078 BFGS: 39 13:34:37 -37.471422 0.176635 BFGS: 40 13:34:37 -37.480018 0.161638 BFGS: 41 13:34:37 -37.488356 0.149132 BFGS: 42 13:34:37 -37.499501 0.177760 BFGS: 43 13:34:37 -37.514621 0.206570 BFGS: 44 13:34:37 -37.529934 0.211299 BFGS: 45 13:34:37 -37.542558 0.195367 BFGS: 46 13:34:37 -37.553897 0.168900 BFGS: 47 13:34:37 -37.564208 0.172244 BFGS: 48 13:34:37 -37.573195 0.170243 BFGS: 49 13:34:37 -37.580528 0.158236 BFGS: 50 13:34:38 -37.585343 0.138287 BFGS: 51 13:34:38 -37.593664 0.140093 BFGS: 52 13:34:38 -37.598829 0.146010 BFGS: 53 13:34:38 -37.603444 0.115943 BFGS: 54 13:34:38 -37.607457 0.068995 BFGS: 55 13:34:38 -37.609885 0.073339 BFGS: 56 13:34:38 -37.611596 0.058351 BFGS: 57 13:34:38 -37.612546 0.045774 BFGS: 58 13:34:38 -37.613732 0.036407 BFGS: 59 13:34:38 -37.614891 0.047484 BFGS: 60 13:34:38 -37.616053 0.061449 BFGS: 61 13:34:38 -37.616748 0.057481 BFGS: 62 13:34:38 -37.617232 0.039280 BFGS: 63 13:34:38 -37.617584 0.018793 BFGS: 64 13:34:38 -37.617804 0.015867 BFGS: 65 13:34:38 -37.617911 0.015000 BFGS: 66 13:34:38 -37.617992 0.013383 BFGS: 67 13:34:38 -37.618088 0.011687 BFGS: 68 13:34:38 -37.618165 0.009447 BFGS: 69 13:34:38 -37.618198 0.009218 BFGS: 70 13:34:38 -37.618211 0.009536 BFGS: 71 13:34:38 -37.618224 0.009743 BFGS: 72 13:34:38 -37.618245 0.009883 BFGS: 73 13:34:38 -37.618269 0.009816 BFGS: 74 13:34:38 -37.618290 0.009525 BFGS: 75 13:34:38 -37.618309 0.009124 BFGS: 76 13:34:38 -37.618333 0.008559 BFGS: 77 13:34:38 -37.618373 0.009876 BFGS: 78 13:34:38 -37.618430 0.011675 BFGS: 79 13:34:38 -37.618493 0.013027 BFGS: 80 13:34:38 -37.618552 0.013045 BFGS: 81 13:34:38 -37.618603 0.009942 BFGS: 82 13:34:38 -37.618644 0.008550 BFGS: 83 13:34:38 -37.618673 0.008826 BFGS: 84 13:34:38 -37.618693 0.007796 BFGS: 85 13:34:38 -37.618715 0.007086 BFGS: 86 13:34:38 -37.618745 0.005968 BFGS: 87 13:34:39 -37.618773 0.004019 BFGS: 88 13:34:39 -37.618787 0.002193 BFGS: 89 13:34:39 -37.618789 0.001656 BFGS: 90 13:34:39 -37.618790 0.001114 BFGS: 91 13:34:39 -37.618790 0.000535 BFGS: 92 13:34:39 -37.618790 0.000424 BFGS: 93 13:34:39 -37.618790 0.000459 BFGS: 94 13:34:39 -37.618790 0.000503 BFGS: 95 13:34:39 -37.618790 0.000577 BFGS: 96 13:34:39 -37.618790 0.000591 BFGS: 97 13:34:39 -37.618791 0.000571 BFGS: 98 13:34:39 -37.618791 0.000582 BFGS: 99 13:34:39 -37.618791 0.000593 BFGS: 100 13:34:39 -37.618791 0.000718 BFGS: 101 13:34:39 -37.618792 0.000898 BFGS: 102 13:34:39 -37.618793 0.000985 BFGS: 103 13:34:39 -37.618793 0.000729 BFGS: 104 13:34:39 -37.618793 0.000480 BFGS: 105 13:34:39 -37.618793 0.000265 BFGS: 106 13:34:39 -37.618793 0.000161 BFGS: 107 13:34:39 -37.618794 0.000057 BFGS: 108 13:34:39 -37.618794 0.000027 BFGS: 109 13:34:39 -37.618794 0.000028 BFGS: 110 13:34:39 -37.618794 0.000028 BFGS: 111 13:34:39 -37.618794 0.000028 BFGS: 112 13:34:39 -37.618794 0.000028 BFGS: 113 13:34:40 -37.618794 0.000034 BFGS: 114 13:34:40 -37.618794 0.000051 BFGS: 115 13:34:40 -37.618794 0.000064 BFGS: 116 13:34:40 -37.618794 0.000062 BFGS: 117 13:34:40 -37.618794 0.000042 BFGS: 118 13:34:40 -37.618794 0.000017 BFGS: 119 13:34:40 -37.618794 0.000003 BFGS: 120 13:34:40 -37.618794 0.000001 BFGS: 121 13:34:40 -37.618794 0.000000 BFGS: 122 13:34:40 -37.618794 0.000000 BFGS: 123 13:34:40 -37.618794 0.000000 Minimization converged after 123 steps. Maximum force component: 3.209664340732277e-09 eV/Angstrom Maximum stress component: 1.544121537227129e-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 = [[5.60588947e-01 6.84267856e-01 5.73960472e-01] [9.39411053e-01 3.15732144e-01 7.39604724e-02] [4.39411053e-01 1.84267856e-01 9.26039528e-01] [6.05889472e-02 8.15732144e-01 4.26039528e-01] [1.76039528e-01 6.57321436e-02 6.89411053e-01] [3.23960472e-01 9.34267856e-01 1.89411053e-01] [8.23960472e-01 5.65732144e-01 8.10588947e-01] [6.76039528e-01 4.34267856e-01 3.10588947e-01] [6.76039528e-01 6.57321437e-02 1.89411053e-01] [8.23960472e-01 9.34267856e-01 6.89411053e-01] [3.23960472e-01 5.65732144e-01 3.10588947e-01] [1.76039528e-01 4.34267856e-01 8.10588947e-01] [6.05889472e-02 6.84267856e-01 7.39604723e-02] [4.39411053e-01 3.15732144e-01 5.73960472e-01] [9.39411053e-01 1.84267856e-01 4.26039528e-01] [5.60588947e-01 8.15732144e-01 9.26039528e-01] [1.00000000e+00 5.00000000e-01 9.41055100e-01] [5.00000000e-01 5.00000000e-01 4.41055100e-01] [2.73021823e-11 1.00000000e+00 5.58944900e-01] [5.00000000e-01 7.88232112e-11 5.89449003e-02] [1.91055100e-01 7.50000000e-01 2.50000000e-01] [3.08944900e-01 2.50000000e-01 7.50000000e-01] [8.08944900e-01 2.50000000e-01 2.50000000e-01] [6.91055100e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([6.99090777457849, 6.651991350537024, 6.9909077818043235]) forces = [[-1.27032621e-10 -3.43132692e-11 -7.37791682e-11] [ 1.27032621e-10 3.43132692e-11 -7.37791682e-11] [ 1.27032621e-10 -3.43132692e-11 7.37791682e-11] [-1.27032621e-10 3.43132692e-11 7.37791682e-11] [ 3.20966434e-09 2.19678537e-09 2.57829169e-09] [-3.20966434e-09 -2.19678537e-09 2.57829169e-09] [-3.20966434e-09 2.19678537e-09 -2.57829169e-09] [ 3.20966434e-09 -2.19678537e-09 -2.57829169e-09] [ 1.32101129e-09 7.05203764e-10 -3.28759394e-11] [-1.32101129e-09 -7.05203764e-10 -3.28759394e-11] [-1.32101129e-09 7.05203764e-10 3.28759394e-11] [ 1.32101129e-09 -7.05203764e-10 3.28759394e-11] [-4.21443958e-10 -8.15598741e-10 -3.89767899e-10] [ 4.21443958e-10 8.15598741e-10 -3.89767899e-10] [ 4.21443958e-10 -8.15598741e-10 3.89767899e-10] [-4.21443958e-10 8.15598741e-10 3.89767899e-10] [ 8.92092213e-10 8.61358228e-10 1.55955335e-09] [-8.92092213e-10 -8.61358228e-10 1.55955335e-09] [-8.92092213e-10 8.61358228e-10 -1.55955335e-09] [ 8.92092213e-10 -8.61358228e-10 -1.55955335e-09] [ 2.69260438e-09 9.75478687e-10 -1.39222640e-09] [-2.69260438e-09 -9.75478687e-10 -1.39222640e-09] [-2.69260438e-09 9.75478687e-10 1.39222640e-09] [ 2.69260438e-09 -9.75478687e-10 1.39222640e-09]] stress = [-1.10802296e-10 -4.70075009e-11 1.54412154e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5674497295550747 =============================================== 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.