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 18:15:45 -30.052716 0.7477 BFGS: 1 18:15:45 -30.132071 0.6856 BFGS: 2 18:15:45 -30.325853 0.3913 BFGS: 3 18:15:45 -30.367850 0.4413 BFGS: 4 18:15:45 -30.440148 0.5915 BFGS: 5 18:15:45 -30.535741 0.6170 BFGS: 6 18:15:45 -30.640873 0.5283 BFGS: 7 18:15:45 -30.737660 0.5936 BFGS: 8 18:15:45 -30.814883 0.6559 BFGS: 9 18:15:45 -30.881969 0.6969 BFGS: 10 18:15:45 -30.948532 0.7142 BFGS: 11 18:15:45 -31.014999 0.7203 BFGS: 12 18:15:45 -31.080857 0.7226 BFGS: 13 18:15:45 -31.146323 0.7232 BFGS: 14 18:15:45 -31.211401 0.7222 BFGS: 15 18:15:45 -31.275924 0.7200 BFGS: 16 18:15:45 -31.339697 0.7165 BFGS: 17 18:15:45 -31.402552 0.7118 BFGS: 18 18:15:45 -31.464372 0.7061 BFGS: 19 18:15:45 -31.525091 0.6993 BFGS: 20 18:15:45 -31.584643 0.6909 BFGS: 21 18:15:45 -31.643305 0.6808 BFGS: 22 18:15:45 -31.700984 0.6697 BFGS: 23 18:15:45 -31.757582 0.6578 BFGS: 24 18:15:45 -31.813154 0.6453 BFGS: 25 18:15:45 -31.867621 0.6321 BFGS: 26 18:15:45 -31.921063 0.6181 BFGS: 27 18:15:45 -31.973560 0.6034 BFGS: 28 18:15:45 -32.025171 0.5881 BFGS: 29 18:15:45 -32.075919 0.5720 BFGS: 30 18:15:45 -32.125842 0.5551 BFGS: 31 18:15:45 -32.175022 0.5376 BFGS: 32 18:15:45 -32.223384 0.5197 BFGS: 33 18:15:45 -32.270953 0.5014 BFGS: 34 18:15:45 -32.317733 0.4829 BFGS: 35 18:15:45 -32.363754 0.4644 BFGS: 36 18:15:45 -32.408947 0.4459 BFGS: 37 18:15:45 -32.453428 0.4272 BFGS: 38 18:15:45 -32.497247 0.4085 BFGS: 39 18:15:45 -32.540434 0.3942 BFGS: 40 18:15:45 -32.583098 0.3835 BFGS: 41 18:15:45 -32.625152 0.3726 BFGS: 42 18:15:45 -32.666748 0.3612 BFGS: 43 18:15:45 -32.707800 0.3493 BFGS: 44 18:15:45 -32.748385 0.3369 BFGS: 45 18:15:45 -32.788489 0.3302 BFGS: 46 18:15:45 -32.828144 0.3380 BFGS: 47 18:15:45 -32.867322 0.3451 BFGS: 48 18:15:45 -32.906008 0.3514 BFGS: 49 18:15:45 -32.944141 0.3567 BFGS: 50 18:15:45 -32.981650 0.3607 BFGS: 51 18:15:45 -33.018436 0.3634 BFGS: 52 18:15:45 -33.054303 0.3646 BFGS: 53 18:15:45 -33.089027 0.3641 BFGS: 54 18:15:45 -33.122618 0.3616 BFGS: 55 18:15:45 -33.154863 0.3573 BFGS: 56 18:15:45 -33.185697 0.3512 BFGS: 57 18:15:45 -33.214962 0.3435 BFGS: 58 18:15:45 -33.242809 0.3344 BFGS: 59 18:15:45 -33.269320 0.3247 BFGS: 60 18:15:45 -33.294711 0.3147 BFGS: 61 18:15:45 -33.319499 0.3048 BFGS: 62 18:15:45 -33.344366 0.2951 BFGS: 63 18:15:45 -33.370225 0.2856 BFGS: 64 18:15:45 -33.398097 0.2758 BFGS: 65 18:15:45 -33.428928 0.2912 BFGS: 66 18:15:45 -33.463224 0.3272 BFGS: 67 18:15:45 -33.501220 0.3489 BFGS: 68 18:15:45 -33.542337 0.3530 BFGS: 69 18:15:45 -33.585266 0.3362 BFGS: 70 18:15:45 -33.626659 0.2978 BFGS: 71 18:15:45 -33.663117 0.2324 BFGS: 72 18:15:45 -33.688571 0.1356 BFGS: 73 18:15:45 -33.696320 0.1049 BFGS: 74 18:15:45 -33.701464 0.0806 BFGS: 75 18:15:45 -33.705842 0.0604 BFGS: 76 18:15:45 -33.708900 0.0453 BFGS: 77 18:15:45 -33.710469 0.0336 BFGS: 78 18:15:45 -33.711359 0.0411 BFGS: 79 18:15:45 -33.712059 0.0472 BFGS: 80 18:15:45 -33.712882 0.0482 BFGS: 81 18:15:45 -33.714250 0.0530 BFGS: 82 18:15:45 -33.715959 0.0488 BFGS: 83 18:15:45 -33.717967 0.0419 BFGS: 84 18:15:45 -33.720193 0.0535 BFGS: 85 18:15:45 -33.722504 0.0581 BFGS: 86 18:15:45 -33.724763 0.0557 BFGS: 87 18:15:45 -33.726764 0.0519 BFGS: 88 18:15:45 -33.728177 0.0392 BFGS: 89 18:15:45 -33.728707 0.0359 BFGS: 90 18:15:45 -33.728881 0.0358 BFGS: 91 18:15:45 -33.729166 0.0340 BFGS: 92 18:15:45 -33.729462 0.0315 BFGS: 93 18:15:45 -33.730148 0.0330 BFGS: 94 18:15:45 -33.730907 0.0305 BFGS: 95 18:15:45 -33.731470 0.0182 BFGS: 96 18:15:45 -33.731658 0.0135 BFGS: 97 18:15:45 -33.731696 0.0146 BFGS: 98 18:15:45 -33.731723 0.0153 BFGS: 99 18:15:45 -33.731795 0.0166 BFGS: 100 18:15:45 -33.731955 0.0179 BFGS: 101 18:15:45 -33.732289 0.0271 BFGS: 102 18:15:45 -33.732914 0.0449 BFGS: 103 18:15:45 -33.733806 0.0569 BFGS: 104 18:15:45 -33.734706 0.0568 BFGS: 105 18:15:45 -33.735570 0.0466 BFGS: 106 18:15:45 -33.736228 0.0258 BFGS: 107 18:15:45 -33.736382 0.0086 BFGS: 108 18:15:45 -33.736415 0.0081 BFGS: 109 18:15:45 -33.736423 0.0084 BFGS: 110 18:15:45 -33.736429 0.0087 BFGS: 111 18:15:45 -33.736444 0.0090 BFGS: 112 18:15:45 -33.736480 0.0095 BFGS: 113 18:15:45 -33.736575 0.0104 BFGS: 114 18:15:45 -33.736830 0.0162 BFGS: 115 18:15:45 -33.737193 0.0209 BFGS: 116 18:15:45 -33.737620 0.0249 BFGS: 117 18:15:45 -33.738096 0.0276 BFGS: 118 18:15:45 -33.738604 0.0294 BFGS: 119 18:15:45 -33.739135 0.0306 BFGS: 120 18:15:46 -33.739682 0.0313 BFGS: 121 18:15:46 -33.740239 0.0317 BFGS: 122 18:15:46 -33.740802 0.0319 BFGS: 123 18:15:46 -33.741363 0.0316 BFGS: 124 18:15:46 -33.741904 0.0310 BFGS: 125 18:15:46 -33.742426 0.0299 BFGS: 126 18:15:46 -33.742926 0.0284 BFGS: 127 18:15:46 -33.743401 0.0267 BFGS: 128 18:15:46 -33.743845 0.0248 BFGS: 129 18:15:46 -33.744256 0.0228 BFGS: 130 18:15:46 -33.744629 0.0207 BFGS: 131 18:15:46 -33.744962 0.0184 BFGS: 132 18:15:46 -33.745252 0.0160 BFGS: 133 18:15:46 -33.745496 0.0135 BFGS: 134 18:15:46 -33.745694 0.0109 BFGS: 135 18:15:46 -33.745844 0.0082 BFGS: 136 18:15:46 -33.745946 0.0053 BFGS: 137 18:15:46 -33.745997 0.0023 BFGS: 138 18:15:46 -33.746005 0.0004 BFGS: 139 18:15:46 -33.746005 0.0002 BFGS: 140 18:15:46 -33.746005 0.0001 BFGS: 141 18:15:46 -33.746005 0.0001 BFGS: 142 18:15:46 -33.746005 0.0000 BFGS: 143 18:15:46 -33.746005 0.0000 BFGS: 144 18:15:46 -33.746005 0.0000 BFGS: 145 18:15:46 -33.746005 0.0000 BFGS: 146 18:15:46 -33.746005 0.0000 BFGS: 147 18:15:46 -33.746005 0.0000 BFGS: 148 18:15:46 -33.746005 0.0000 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