element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 14:48:05 -177.476465 3.042144 BFGS: 1 14:48:06 -178.330852 0.806152 BFGS: 2 14:48:06 -178.403412 0.422685 BFGS: 3 14:48:06 -178.441574 0.379639 BFGS: 4 14:48:06 -178.465831 0.265584 BFGS: 5 14:48:07 -178.471026 0.263182 BFGS: 6 14:48:07 -178.478720 0.265487 BFGS: 7 14:48:07 -178.490665 0.261072 BFGS: 8 14:48:07 -178.506836 0.313329 BFGS: 9 14:48:08 -178.521772 0.291050 BFGS: 10 14:48:08 -178.535612 0.224904 BFGS: 11 14:48:08 -178.547939 0.201648 BFGS: 12 14:48:08 -178.558866 0.167397 BFGS: 13 14:48:08 -178.569106 0.223169 BFGS: 14 14:48:08 -178.578953 0.230806 BFGS: 15 14:48:08 -178.588394 0.178095 BFGS: 16 14:48:08 -178.594858 0.113453 BFGS: 17 14:48:08 -178.597785 0.099085 BFGS: 18 14:48:08 -178.599468 0.094594 BFGS: 19 14:48:08 -178.600394 0.088973 BFGS: 20 14:48:08 -178.601334 0.082734 BFGS: 21 14:48:09 -178.602263 0.076965 BFGS: 22 14:48:09 -178.603509 0.069837 BFGS: 23 14:48:09 -178.605330 0.079226 BFGS: 24 14:48:09 -178.607749 0.087852 BFGS: 25 14:48:09 -178.609941 0.074298 BFGS: 26 14:48:09 -178.611185 0.053159 BFGS: 27 14:48:09 -178.611832 0.037999 BFGS: 28 14:48:09 -178.612476 0.044335 BFGS: 29 14:48:09 -178.613413 0.057085 BFGS: 30 14:48:09 -178.614597 0.071770 BFGS: 31 14:48:09 -178.615756 0.082798 BFGS: 32 14:48:09 -178.616656 0.086413 BFGS: 33 14:48:09 -178.617427 0.084789 BFGS: 34 14:48:09 -178.618288 0.080029 BFGS: 35 14:48:09 -178.619266 0.073527 BFGS: 36 14:48:09 -178.620222 0.067377 BFGS: 37 14:48:09 -178.621086 0.062285 BFGS: 38 14:48:09 -178.621947 0.056553 BFGS: 39 14:48:09 -178.622879 0.057069 BFGS: 40 14:48:09 -178.623807 0.051843 BFGS: 41 14:48:09 -178.624591 0.049074 BFGS: 42 14:48:10 -178.625197 0.045376 BFGS: 43 14:48:10 -178.625676 0.038511 BFGS: 44 14:48:10 -178.626032 0.030690 BFGS: 45 14:48:10 -178.626260 0.023863 BFGS: 46 14:48:10 -178.626406 0.020790 BFGS: 47 14:48:10 -178.626521 0.021061 BFGS: 48 14:48:10 -178.626626 0.021103 BFGS: 49 14:48:10 -178.626711 0.020893 BFGS: 50 14:48:10 -178.626763 0.020448 BFGS: 51 14:48:10 -178.626793 0.019887 BFGS: 52 14:48:10 -178.626817 0.019193 BFGS: 53 14:48:10 -178.626849 0.018036 BFGS: 54 14:48:10 -178.626907 0.015759 BFGS: 55 14:48:10 -178.627006 0.020442 BFGS: 56 14:48:10 -178.627136 0.023032 BFGS: 57 14:48:10 -178.627228 0.014996 BFGS: 58 14:48:10 -178.627256 0.004576 BFGS: 59 14:48:10 -178.627259 0.000733 BFGS: 60 14:48:10 -178.627259 0.000179 BFGS: 61 14:48:10 -178.627259 0.000038 BFGS: 62 14:48:10 -178.627259 0.000005 BFGS: 63 14:48:10 -178.627259 0.000001 BFGS: 64 14:48:10 -178.627259 0.000000 BFGS: 65 14:48:11 -178.627259 0.000000 BFGS: 66 14:48:11 -178.627259 0.000000 BFGS: 67 14:48:11 -178.627259 0.000000 Minimization converged after 67 steps. Maximum force component: 3.3540387521077788e-09 eV/Angstrom Maximum stress component: 7.741014679294278e-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 = [[2.05434179e-01 9.73642665e-01 5.51434833e-01] [7.94565821e-01 9.73642665e-01 4.48565167e-01] [7.05434179e-01 4.73642665e-01 5.51434833e-01] [2.94565821e-01 4.73642665e-01 4.48565167e-01] [3.25679629e-01 1.94073977e-01 2.38572992e-01] [6.74320371e-01 1.94073977e-01 7.61427008e-01] [8.25679629e-01 6.94073977e-01 2.38572992e-01] [1.74320371e-01 6.94073977e-01 7.61427008e-01] [1.97408959e-01 9.39074847e-01 5.35090192e-02] [8.02591041e-01 9.39074847e-01 9.46490981e-01] [6.97408959e-01 4.39074847e-01 5.35090192e-02] [3.02591041e-01 4.39074847e-01 9.46490981e-01] [4.96843147e-01 8.94344769e-01 7.49537757e-01] [5.03156853e-01 8.94344769e-01 2.50462243e-01] [9.96843147e-01 3.94344769e-01 7.49537757e-01] [3.15685315e-03 3.94344769e-01 2.50462243e-01] [3.02564002e-01 2.52352736e-04 2.75124337e-01] [6.97435998e-01 2.52352736e-04 7.24875663e-01] [8.02564002e-01 5.00252353e-01 2.75124337e-01] [1.97435998e-01 5.00252353e-01 7.24875663e-01] [7.37199097e-01 8.74721391e-01 2.19138866e-01] [2.62800903e-01 8.74721391e-01 7.80861134e-01] [2.37199097e-01 3.74721391e-01 2.19138866e-01] [7.62800903e-01 3.74721391e-01 7.80861134e-01]] cellpar = Cell([[7.054488300462295, 7.633945792016205e-20, -0.11455417184064469], [1.3356556563901593e-19, 8.160420550277546, -3.625952943820828e-18], [0.8628758705044276, -2.316688120017406e-18, 5.506741209978248]]) forces = [[ 1.99805784e-09 -4.36005308e-10 -3.35403875e-09] [-1.99805784e-09 -4.36005308e-10 3.35403875e-09] [ 1.99805784e-09 -4.36005308e-10 -3.35403875e-09] [-1.99805784e-09 -4.36005308e-10 3.35403875e-09] [-9.52661899e-10 -6.93018745e-10 1.47085493e-09] [ 9.52661899e-10 -6.93018745e-10 -1.47085493e-09] [-9.52661899e-10 -6.93018745e-10 1.47085493e-09] [ 9.52661899e-10 -6.93018745e-10 -1.47085493e-09] [-1.74520109e-09 -8.29718738e-10 -1.08380784e-09] [ 1.74520109e-09 -8.29718738e-10 1.08380784e-09] [-1.74520109e-09 -8.29718738e-10 -1.08380784e-09] [ 1.74520109e-09 -8.29718738e-10 1.08380784e-09] [-7.80677647e-10 -6.32549763e-10 -2.21480167e-09] [ 7.80677647e-10 -6.32549763e-10 2.21480167e-09] [-7.80677647e-10 -6.32549763e-10 -2.21480167e-09] [ 7.80677647e-10 -6.32549763e-10 2.21480167e-09] [-1.72687122e-10 7.39580047e-11 2.00320740e-09] [ 1.72687122e-10 7.39580047e-11 -2.00320740e-09] [-1.72687122e-10 7.39580047e-11 2.00320740e-09] [ 1.72687122e-10 7.39580047e-11 -2.00320740e-09] [ 1.38227058e-09 2.51733455e-09 -1.38542099e-09] [-1.38227058e-09 2.51733455e-09 1.38542099e-09] [ 1.38227058e-09 2.51733455e-09 -1.38542099e-09] [-1.38227058e-09 2.51733455e-09 1.38542099e-09]] stress = [ 7.74101468e-11 1.53292564e-11 3.65966019e-11 -5.45611452e-27 -4.76964941e-11 7.11102454e-27] energy per atom = -7.4428024670308135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0