element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_2f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.657845', '0.57703611', '0.047561795', '0.46970065', '0.78912751', '0.81098808', '0.16963188', '0.84328788', '0.9528883', '0.22002874', '0.73366252'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.35366419 0.96576267 0.43546332] [0.56865193 0.10500407 0.27463595] [0.43146933 0.08216445 0.30219319]] spacegroup = 148 cell = [[12.6578, 0, 0], [-6.3289, 10.961976356023, 0], [0, 0, 7.304]] ========================================= Step Time Energy fmax BFGS: 0 09:20:23 -83.683943 0.262406 BFGS: 1 09:20:24 -83.706294 0.232766 BFGS: 2 09:20:24 -83.787733 0.166029 BFGS: 3 09:20:24 -83.790273 0.164690 BFGS: 4 09:20:24 -83.805455 0.144557 BFGS: 5 09:20:25 -83.808607 0.141044 BFGS: 6 09:20:25 -83.826577 0.128510 BFGS: 7 09:20:25 -83.842759 0.124855 BFGS: 8 09:20:25 -83.857174 0.121050 BFGS: 9 09:20:25 -83.869735 0.116896 BFGS: 10 09:20:25 -83.880865 0.112262 BFGS: 11 09:20:26 -83.891378 0.115473 BFGS: 12 09:20:26 -83.902027 0.128753 BFGS: 13 09:20:26 -83.913193 0.133268 BFGS: 14 09:20:26 -83.924848 0.127862 BFGS: 15 09:20:26 -83.936596 0.111351 BFGS: 16 09:20:26 -83.947678 0.081812 BFGS: 17 09:20:26 -83.956951 0.074104 BFGS: 18 09:20:26 -83.962007 0.081281 BFGS: 19 09:20:26 -83.967603 0.087173 BFGS: 20 09:20:26 -83.977923 0.095502 BFGS: 21 09:20:26 -83.993686 0.137488 BFGS: 22 09:20:26 -84.011900 0.156287 BFGS: 23 09:20:26 -84.026330 0.157347 BFGS: 24 09:20:26 -84.039054 0.151769 BFGS: 25 09:20:26 -84.050575 0.142862 BFGS: 26 09:20:26 -84.061044 0.131850 BFGS: 27 09:20:26 -84.070501 0.119263 BFGS: 28 09:20:27 -84.078940 0.105348 BFGS: 29 09:20:27 -84.086375 0.089782 BFGS: 30 09:20:27 -84.092655 0.074124 BFGS: 31 09:20:27 -84.097869 0.058046 BFGS: 32 09:20:27 -84.102044 0.054374 BFGS: 33 09:20:27 -84.105229 0.055693 BFGS: 34 09:20:27 -84.107560 0.057120 BFGS: 35 09:20:27 -84.109210 0.057842 BFGS: 36 09:20:27 -84.111253 0.057568 BFGS: 37 09:20:27 -84.114165 0.055385 BFGS: 38 09:20:27 -84.116088 0.052073 BFGS: 39 09:20:27 -84.117095 0.049208 BFGS: 40 09:20:27 -84.117698 0.047199 BFGS: 41 09:20:27 -84.118217 0.045410 BFGS: 42 09:20:27 -84.118618 0.044052 BFGS: 43 09:20:27 -84.118993 0.042875 BFGS: 44 09:20:27 -84.119503 0.041324 BFGS: 45 09:20:27 -84.120226 0.038999 BFGS: 46 09:20:27 -84.120943 0.036515 BFGS: 47 09:20:27 -84.121377 0.035067 BFGS: 48 09:20:28 -84.121611 0.034510 BFGS: 49 09:20:28 -84.121874 0.033895 BFGS: 50 09:20:28 -84.122371 0.032347 BFGS: 51 09:20:28 -84.123157 0.029207 BFGS: 52 09:20:28 -84.124034 0.024992 BFGS: 53 09:20:28 -84.124627 0.025349 BFGS: 54 09:20:28 -84.124927 0.027822 BFGS: 55 09:20:28 -84.125136 0.028596 BFGS: 56 09:20:28 -84.125383 0.028298 BFGS: 57 09:20:28 -84.125730 0.026963 BFGS: 58 09:20:28 -84.126325 0.024482 BFGS: 59 09:20:28 -84.127495 0.030788 BFGS: 60 09:20:28 -84.129227 0.034485 BFGS: 61 09:20:28 -84.130783 0.035534 BFGS: 62 09:20:28 -84.132269 0.034259 BFGS: 63 09:20:28 -84.133665 0.031523 BFGS: 64 09:20:28 -84.134933 0.027767 BFGS: 65 09:20:28 -84.136034 0.023258 BFGS: 66 09:20:28 -84.136932 0.018170 BFGS: 67 09:20:28 -84.137600 0.012608 BFGS: 68 09:20:28 -84.138014 0.006612 BFGS: 69 09:20:28 -84.138151 0.000474 BFGS: 70 09:20:28 -84.138151 0.000266 BFGS: 71 09:20:28 -84.138151 0.000007 BFGS: 72 09:20:28 -84.138151 0.000003 BFGS: 73 09:20:28 -84.138151 0.000000 BFGS: 74 09:20:28 -84.138151 0.000000 BFGS: 75 09:20:28 -84.138151 0.000000 BFGS: 76 09:20:28 -84.138151 0.000000 Minimization converged after 76 steps. Maximum force component: 3.601990509771662e-09 eV/Angstrom Maximum stress component: 6.151280728831243e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.35421215 0.95778618 0.41732346] [0.04221382 0.39642597 0.41732346] [0.60357403 0.64578785 0.41732346] [0.02087881 0.29111951 0.75065679] [0.70888049 0.7297593 0.75065679] [0.2702407 0.97912119 0.75065679] [0.68754548 0.62445285 0.08399012] [0.37554715 0.06309263 0.08399012] [0.93690737 0.31245452 0.08399012] [0.64578785 0.04221382 0.58267654] [0.95778618 0.60357403 0.58267654] [0.39642597 0.35421215 0.58267654] [0.31245452 0.37554715 0.91600988] [0.62445285 0.93690737 0.91600988] [0.06309263 0.68754548 0.91600988] [0.97912119 0.70888049 0.24934321] [0.29111951 0.2702407 0.24934321] [0.7297593 0.02087881 0.24934321] [0.57445301 0.10460724 0.27289905] [0.89539276 0.46984577 0.27289905] [0.53015423 0.42554699 0.27289905] [0.24111968 0.43794057 0.60623238] [0.56205943 0.80317911 0.60623238] [0.19682089 0.75888032 0.60623238] [0.90778634 0.7712739 0.93956572] [0.2287261 0.13651244 0.93956572] [0.86348756 0.09221366 0.93956572] [0.42554699 0.89539276 0.72710095] [0.10460724 0.53015423 0.72710095] [0.46984577 0.57445301 0.72710095] [0.09221366 0.2287261 0.06043428] [0.7712739 0.86348756 0.06043428] [0.13651244 0.90778634 0.06043428] [0.75888032 0.56205943 0.39376762] [0.43794057 0.19682089 0.39376762] [0.80317911 0.24111968 0.39376762] [0.43521497 0.08025834 0.29212879] [0.91974166 0.35495663 0.29212879] [0.64504337 0.56478503 0.29212879] [0.10188164 0.41359168 0.62546212] [0.58640832 0.68828996 0.62546212] [0.31171004 0.89811836 0.62546212] [0.76854831 0.74692501 0.95879546] [0.25307499 0.0216233 0.95879546] [0.9783767 0.23145169 0.95879546] [0.56478503 0.91974166 0.70787121] [0.08025834 0.64504337 0.70787121] [0.35495663 0.43521497 0.70787121] [0.23145169 0.25307499 0.04120454] [0.74692501 0.9783767 0.04120454] [0.0216233 0.76854831 0.04120454] [0.89811836 0.58640832 0.37453788] [0.41359168 0.31171004 0.37453788] [0.68828996 0.10188164 0.37453788]] cellpar = Cell([[12.389881611181, -1.253818990580157e-12, -7.808034611508872e-18], [-6.194940805589412, 10.729952225165036, 3.366533781881897e-18], [-4.554085135051389e-18, 5.790228428191365e-16, 7.015407084663466]]) forces = [[ 8.47551537e-10 2.41335879e-09 -1.07888442e-09] [-2.51380579e-09 -4.72678231e-10 -1.07888442e-09] [ 1.66625425e-09 -1.94068056e-09 -1.07888442e-09] [ 8.47551537e-10 2.41335879e-09 -1.07888442e-09] [-2.51380579e-09 -4.72678231e-10 -1.07888442e-09] [ 1.66625425e-09 -1.94068056e-09 -1.07888442e-09] [ 8.47551537e-10 2.41335879e-09 -1.07888442e-09] [-2.51380579e-09 -4.72678231e-10 -1.07888442e-09] [ 1.66625425e-09 -1.94068056e-09 -1.07888442e-09] [-8.47551537e-10 -2.41335879e-09 1.07888442e-09] [ 2.51380579e-09 4.72678231e-10 1.07888442e-09] [-1.66625425e-09 1.94068056e-09 1.07888442e-09] [-8.47551537e-10 -2.41335879e-09 1.07888442e-09] [ 2.51380579e-09 4.72678231e-10 1.07888442e-09] [-1.66625425e-09 1.94068056e-09 1.07888442e-09] [-8.47551537e-10 -2.41335879e-09 1.07888442e-09] [ 2.51380579e-09 4.72678231e-10 1.07888442e-09] [-1.66625425e-09 1.94068056e-09 1.07888442e-09] [ 1.33459359e-09 -6.93750550e-10 -9.50188685e-10] [-6.64911958e-11 1.50266723e-09 -9.50188685e-10] [-1.26810240e-09 -8.08916680e-10 -9.50188685e-10] [ 1.33459359e-09 -6.93750550e-10 -9.50188685e-10] [-6.64911958e-11 1.50266723e-09 -9.50188685e-10] [-1.26810240e-09 -8.08916680e-10 -9.50188685e-10] [ 1.33459359e-09 -6.93750550e-10 -9.50188685e-10] [-6.64911958e-11 1.50266723e-09 -9.50188685e-10] [-1.26810240e-09 -8.08916680e-10 -9.50188685e-10] [-1.33459359e-09 6.93750550e-10 9.50188685e-10] [ 6.64911958e-11 -1.50266723e-09 9.50188685e-10] [ 1.26810240e-09 8.08916680e-10 9.50188685e-10] [-1.33459359e-09 6.93750550e-10 9.50188685e-10] [ 6.64911958e-11 -1.50266723e-09 9.50188685e-10] [ 1.26810240e-09 8.08916680e-10 9.50188685e-10] [-1.33459359e-09 6.93750550e-10 9.50188685e-10] [ 6.64911958e-11 -1.50266723e-09 9.50188685e-10] [ 1.26810240e-09 8.08916680e-10 9.50188685e-10] [-3.60199051e-09 -6.12335333e-10 -1.73964012e-09] [ 2.33129321e-09 -2.81324762e-09 -1.73964012e-09] [ 1.27069730e-09 3.42558295e-09 -1.73964012e-09] [-3.60199051e-09 -6.12335333e-10 -1.73964012e-09] [ 2.33129321e-09 -2.81324762e-09 -1.73964012e-09] [ 1.27069730e-09 3.42558295e-09 -1.73964012e-09] [-3.60199051e-09 -6.12335333e-10 -1.73964012e-09] [ 2.33129321e-09 -2.81324762e-09 -1.73964012e-09] [ 1.27069730e-09 3.42558295e-09 -1.73964012e-09] [ 3.60199051e-09 6.12335333e-10 1.73964012e-09] [-2.33129321e-09 2.81324762e-09 1.73964012e-09] [-1.27069730e-09 -3.42558295e-09 1.73964012e-09] [ 3.60199051e-09 6.12335333e-10 1.73964012e-09] [-2.33129321e-09 2.81324762e-09 1.73964012e-09] [-1.27069730e-09 -3.42558295e-09 1.73964012e-09] [ 3.60199051e-09 6.12335333e-10 1.73964012e-09] [-2.33129321e-09 2.81324762e-09 1.73964012e-09] [-1.27069730e-09 -3.42558295e-09 1.73964012e-09]] stress = [ 6.15128073e-11 6.15128073e-11 1.67670024e-11 -4.35709055e-27 2.99582778e-28 -1.25331827e-26] energy per atom = -1.5581139122291505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0