element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_95_bcd_d Parameter names: ['a', 'c/a', 'y1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6107', '3.3077841', '0.15738782', '0.25956662', '0.84976749', '0.25861779', '0.13154259', '0.58560526', '0.03185818', '0.097049837'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0.15738782 0. ] [0.25956662 0.25956662 0.625 ] [0.84976749 0.25861779 0.13154259] [0.58560526 0.03185818 0.09704984]] spacegroup = 95 cell = [[4.6107, 0, 0], [0, 4.6107, 0], [0, 0, 15.2512]] ========================================= Step Time Energy fmax BFGS: 0 15:09:08 -30.052716 0.747665 BFGS: 1 15:09:09 -30.132071 0.685629 BFGS: 2 15:09:09 -30.325853 0.391286 BFGS: 3 15:09:09 -30.367850 0.441282 BFGS: 4 15:09:09 -30.440148 0.591481 BFGS: 5 15:09:09 -30.535741 0.617001 BFGS: 6 15:09:09 -30.640873 0.528261 BFGS: 7 15:09:09 -30.737660 0.593634 BFGS: 8 15:09:09 -30.814883 0.655906 BFGS: 9 15:09:09 -30.881969 0.696852 BFGS: 10 15:09:09 -30.948532 0.714230 BFGS: 11 15:09:09 -31.014999 0.720250 BFGS: 12 15:09:09 -31.080857 0.722618 BFGS: 13 15:09:09 -31.146323 0.723162 BFGS: 14 15:09:09 -31.211401 0.722238 BFGS: 15 15:09:09 -31.275924 0.719978 BFGS: 16 15:09:09 -31.339697 0.716476 BFGS: 17 15:09:09 -31.402552 0.711814 BFGS: 18 15:09:09 -31.464372 0.706062 BFGS: 19 15:09:09 -31.525091 0.699278 BFGS: 20 15:09:09 -31.584643 0.690881 BFGS: 21 15:09:09 -31.643305 0.680805 BFGS: 22 15:09:09 -31.700984 0.669696 BFGS: 23 15:09:09 -31.757582 0.657778 BFGS: 24 15:09:09 -31.813154 0.645338 BFGS: 25 15:09:09 -31.867621 0.632107 BFGS: 26 15:09:09 -31.921063 0.618106 BFGS: 27 15:09:09 -31.973560 0.603435 BFGS: 28 15:09:09 -32.025171 0.588122 BFGS: 29 15:09:09 -32.075919 0.572038 BFGS: 30 15:09:09 -32.125842 0.555083 BFGS: 31 15:09:09 -32.175022 0.537570 BFGS: 32 15:09:09 -32.223384 0.519682 BFGS: 33 15:09:09 -32.270953 0.501437 BFGS: 34 15:09:09 -32.317733 0.482905 BFGS: 35 15:09:09 -32.363754 0.464352 BFGS: 36 15:09:09 -32.408947 0.445869 BFGS: 37 15:09:09 -32.453428 0.427234 BFGS: 38 15:09:09 -32.497247 0.408487 BFGS: 39 15:09:09 -32.540434 0.394180 BFGS: 40 15:09:09 -32.583098 0.383544 BFGS: 41 15:09:09 -32.625152 0.372636 BFGS: 42 15:09:09 -32.666748 0.361165 BFGS: 43 15:09:09 -32.707800 0.349269 BFGS: 44 15:09:09 -32.748385 0.336948 BFGS: 45 15:09:09 -32.788489 0.330176 BFGS: 46 15:09:09 -32.828144 0.337961 BFGS: 47 15:09:09 -32.867322 0.345125 BFGS: 48 15:09:09 -32.906008 0.351426 BFGS: 49 15:09:09 -32.944141 0.356708 BFGS: 50 15:09:09 -32.981650 0.360748 BFGS: 51 15:09:09 -33.018436 0.363380 BFGS: 52 15:09:09 -33.054303 0.364556 BFGS: 53 15:09:09 -33.089027 0.364129 BFGS: 54 15:09:09 -33.122618 0.361639 BFGS: 55 15:09:09 -33.154863 0.357327 BFGS: 56 15:09:09 -33.185697 0.351186 BFGS: 57 15:09:09 -33.214962 0.343499 BFGS: 58 15:09:09 -33.242809 0.334420 BFGS: 59 15:09:09 -33.269320 0.324681 BFGS: 60 15:09:09 -33.294711 0.314706 BFGS: 61 15:09:09 -33.319499 0.304807 BFGS: 62 15:09:09 -33.344366 0.295126 BFGS: 63 15:09:09 -33.370225 0.285555 BFGS: 64 15:09:09 -33.398097 0.275810 BFGS: 65 15:09:09 -33.428928 0.291206 BFGS: 66 15:09:09 -33.463224 0.327217 BFGS: 67 15:09:09 -33.501220 0.348896 BFGS: 68 15:09:09 -33.542337 0.352978 BFGS: 69 15:09:09 -33.585266 0.336238 BFGS: 70 15:09:09 -33.626659 0.297825 BFGS: 71 15:09:09 -33.663117 0.232354 BFGS: 72 15:09:09 -33.688571 0.135566 BFGS: 73 15:09:09 -33.696320 0.104866 BFGS: 74 15:09:09 -33.701464 0.080576 BFGS: 75 15:09:09 -33.705842 0.060426 BFGS: 76 15:09:09 -33.708900 0.045259 BFGS: 77 15:09:10 -33.710469 0.033650 BFGS: 78 15:09:10 -33.711359 0.041130 BFGS: 79 15:09:10 -33.712059 0.047245 BFGS: 80 15:09:10 -33.712882 0.048237 BFGS: 81 15:09:10 -33.714250 0.052978 BFGS: 82 15:09:10 -33.715959 0.048834 BFGS: 83 15:09:10 -33.717967 0.041945 BFGS: 84 15:09:10 -33.720193 0.053468 BFGS: 85 15:09:10 -33.722504 0.058061 BFGS: 86 15:09:10 -33.724763 0.055652 BFGS: 87 15:09:10 -33.726764 0.051929 BFGS: 88 15:09:10 -33.728177 0.039241 BFGS: 89 15:09:10 -33.728707 0.035907 BFGS: 90 15:09:10 -33.728881 0.035751 BFGS: 91 15:09:10 -33.729166 0.034033 BFGS: 92 15:09:10 -33.729462 0.031473 BFGS: 93 15:09:10 -33.730148 0.033046 BFGS: 94 15:09:10 -33.730907 0.030491 BFGS: 95 15:09:10 -33.731470 0.018212 BFGS: 96 15:09:10 -33.731658 0.013520 BFGS: 97 15:09:10 -33.731696 0.014627 BFGS: 98 15:09:10 -33.731723 0.015307 BFGS: 99 15:09:10 -33.731795 0.016611 BFGS: 100 15:09:10 -33.731955 0.017915 BFGS: 101 15:09:10 -33.732289 0.027078 BFGS: 102 15:09:10 -33.732914 0.044908 BFGS: 103 15:09:11 -33.733806 0.056916 BFGS: 104 15:09:11 -33.734706 0.056795 BFGS: 105 15:09:11 -33.735570 0.046600 BFGS: 106 15:09:11 -33.736228 0.025761 BFGS: 107 15:09:11 -33.736382 0.008608 BFGS: 108 15:09:11 -33.736415 0.008114 BFGS: 109 15:09:11 -33.736423 0.008428 BFGS: 110 15:09:11 -33.736429 0.008663 BFGS: 111 15:09:11 -33.736444 0.009006 BFGS: 112 15:09:11 -33.736480 0.009493 BFGS: 113 15:09:11 -33.736575 0.010438 BFGS: 114 15:09:11 -33.736830 0.016156 BFGS: 115 15:09:11 -33.737193 0.020923 BFGS: 116 15:09:11 -33.737620 0.024878 BFGS: 117 15:09:11 -33.738096 0.027627 BFGS: 118 15:09:11 -33.738604 0.029417 BFGS: 119 15:09:11 -33.739135 0.030594 BFGS: 120 15:09:11 -33.739682 0.031331 BFGS: 121 15:09:11 -33.740239 0.031743 BFGS: 122 15:09:11 -33.740802 0.031909 BFGS: 123 15:09:11 -33.741363 0.031649 BFGS: 124 15:09:11 -33.741904 0.030959 BFGS: 125 15:09:11 -33.742426 0.029870 BFGS: 126 15:09:11 -33.742926 0.028432 BFGS: 127 15:09:11 -33.743401 0.026714 BFGS: 128 15:09:11 -33.743845 0.024797 BFGS: 129 15:09:11 -33.744256 0.022833 BFGS: 130 15:09:11 -33.744629 0.020705 BFGS: 131 15:09:12 -33.744962 0.018436 BFGS: 132 15:09:12 -33.745252 0.016042 BFGS: 133 15:09:12 -33.745496 0.013535 BFGS: 134 15:09:12 -33.745694 0.010921 BFGS: 135 15:09:12 -33.745844 0.008197 BFGS: 136 15:09:12 -33.745946 0.005343 BFGS: 137 15:09:12 -33.745997 0.002300 BFGS: 138 15:09:12 -33.746005 0.000426 BFGS: 139 15:09:12 -33.746005 0.000211 BFGS: 140 15:09:12 -33.746005 0.000089 BFGS: 141 15:09:12 -33.746005 0.000064 BFGS: 142 15:09:12 -33.746005 0.000018 BFGS: 143 15:09:12 -33.746005 0.000008 BFGS: 144 15:09:12 -33.746005 0.000003 BFGS: 145 15:09:12 -33.746005 0.000000 BFGS: 146 15:09:12 -33.746005 0.000000 BFGS: 147 15:09:12 -33.746005 0.000000 BFGS: 148 15:09:12 -33.746005 0.000000 Minimization converged after 148 steps. Maximum force component: 2.2129421483208662e-09 eV/Angstrom Maximum stress component: 1.2067030158137704e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.5 0.88423971 0. ] [0.5 0.11576029 0.5 ] [0.11576029 0.5 0.75 ] [0.88423971 0.5 0.25 ] [0.27017566 0.27017566 0.625 ] [0.72982434 0.72982434 0.125 ] [0.72982434 0.27017566 0.375 ] [0.27017566 0.72982434 0.875 ] [0.76412612 0.19973283 0.08704029] [0.23587388 0.80026717 0.58704029] [0.80026717 0.76412612 0.83704029] [0.19973283 0.23587388 0.33704029] [0.23587388 0.19973283 0.91295971] [0.76412612 0.80026717 0.41295971] [0.19973283 0.76412612 0.16295971] [0.80026717 0.23587388 0.66295971] [0.62050479 0.9524705 0.07917331] [0.37949521 0.0475295 0.57917331] [0.0475295 0.62050479 0.82917331] [0.9524705 0.37949521 0.32917331] [0.37949521 0.9524705 0.92082669] [0.62050479 0.0475295 0.42082669] [0.9524705 0.62050479 0.17082669] [0.0475295 0.37949521 0.67082669]] cellpar = Cell([[5.33837354533665, 1.2690860928395625e-35, -1.9117643358885666e-36], [2.035065022857968e-37, 5.338373545336653, 4.583002025712146e-17], [-8.832842123403375e-36, 1.3182057757444476e-16, 17.27932772408787]]) forces = [[-2.63202137e-31 -2.21294215e-09 -1.89934573e-26] [-4.21123419e-30 2.21294215e-09 1.90015506e-26] [ 2.21294215e-09 3.15842564e-30 -7.65377906e-46] [-2.21294215e-09 2.10561709e-30 6.81549306e-30] [ 1.22708577e-09 1.22708577e-09 1.05354024e-26] [-1.22708577e-09 -1.22708577e-09 -1.05349764e-26] [-1.22708577e-09 1.22708577e-09 1.05362543e-26] [ 1.22708577e-09 -1.22708577e-09 -1.05349764e-26] [ 4.97962674e-11 6.96713167e-10 5.95072368e-10] [-4.97962674e-11 -6.96713167e-10 5.95072368e-10] [-6.96713167e-10 4.97962674e-11 5.95072368e-10] [ 6.96713167e-10 -4.97962674e-11 5.95072368e-10] [-4.97962674e-11 6.96713167e-10 -5.95072368e-10] [ 4.97962674e-11 -6.96713167e-10 -5.95072368e-10] [ 6.96713167e-10 4.97962674e-11 -5.95072368e-10] [-6.96713167e-10 -4.97962674e-11 -5.95072368e-10] [ 6.95879615e-10 1.05493225e-09 3.77304130e-10] [-6.95879615e-10 -1.05493225e-09 3.77304130e-10] [-1.05493225e-09 6.95879615e-10 3.77304130e-10] [ 1.05493225e-09 -6.95879615e-10 3.77304130e-10] [-6.95879615e-10 1.05493225e-09 -3.77304130e-10] [ 6.95879615e-10 -1.05493225e-09 -3.77304130e-10] [ 1.05493225e-09 6.95879615e-10 -3.77304130e-10] [-1.05493225e-09 -6.95879615e-10 -3.77304130e-10]] stress = [-1.20670302e-11 -1.20670302e-11 -2.03758424e-12 5.02177000e-27 2.67248117e-33 -3.61507617e-48] energy per atom = -1.4060835342377003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0