element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR9_155_de_e Parameter names: ['a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0156894', '0.98872953', '0.3332793', '0.30867458', '0.71546358'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.3332793 0. 0.5 ] [0.80867458 0. 0. ] [0.21546358 0. 0. ]] spacegroup = 155 cell = [[8.0157, 0, 0], [-4.00785, 6.9417998291149, 0], [0, 0, 7.9253]] ========================================= Step Time Energy fmax BFGS: 0 09:26:42 -178.131277 2.424068 BFGS: 1 09:26:42 -179.053964 1.457322 BFGS: 2 09:26:42 -179.445241 0.802688 BFGS: 3 09:26:42 -179.525122 0.692599 BFGS: 4 09:26:42 -179.546956 0.636294 BFGS: 5 09:26:42 -179.590699 0.515671 BFGS: 6 09:26:42 -179.618018 0.448943 BFGS: 7 09:26:42 -179.644491 0.402783 BFGS: 8 09:26:42 -179.670681 0.363431 BFGS: 9 09:26:42 -179.697363 0.322655 BFGS: 10 09:26:42 -179.724182 0.279209 BFGS: 11 09:26:42 -179.750374 0.233415 BFGS: 12 09:26:42 -179.774951 0.220221 BFGS: 13 09:26:42 -179.796799 0.195558 BFGS: 14 09:26:42 -179.814749 0.156297 BFGS: 15 09:26:42 -179.827615 0.103398 BFGS: 16 09:26:42 -179.834108 0.035437 BFGS: 17 09:26:42 -179.834599 0.027245 BFGS: 18 09:26:42 -179.834647 0.026485 BFGS: 19 09:26:42 -179.834744 0.028168 BFGS: 20 09:26:42 -179.834825 0.031308 BFGS: 21 09:26:42 -179.835090 0.036682 BFGS: 22 09:26:42 -179.835608 0.040928 BFGS: 23 09:26:42 -179.836670 0.053562 BFGS: 24 09:26:42 -179.838060 0.052749 BFGS: 25 09:26:42 -179.839025 0.028944 BFGS: 26 09:26:42 -179.839275 0.006563 BFGS: 27 09:26:42 -179.839296 0.000474 BFGS: 28 09:26:42 -179.839297 0.000076 BFGS: 29 09:26:42 -179.839297 0.000021 BFGS: 30 09:26:42 -179.839297 0.000006 BFGS: 31 09:26:42 -179.839297 0.000001 BFGS: 32 09:26:43 -179.839297 0.000000 BFGS: 33 09:26:43 -179.839297 0.000000 Minimization converged after 33 steps. Maximum force component: 6.774546216081031e-09 eV/Angstrom Maximum stress component: 1.0088768749995717e-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', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.34156996e-01 2.79348213e-32 5.00000000e-01] [0.00000000e+00 3.34156996e-01 5.00000000e-01] [6.65843004e-01 6.65843004e-01 5.00000000e-01] [8.23662790e-04 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.67490329e-01 8.33333333e-01] [3.32509671e-01 9.99176337e-01 8.33333333e-01] [6.67490329e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 8.23662790e-04 1.66666667e-01] [9.99176337e-01 3.32509671e-01 1.66666667e-01] [8.23028146e-01 1.00000000e+00 0.00000000e+00] [0.00000000e+00 8.23028146e-01 1.12068744e-16] [1.76971854e-01 1.76971854e-01 5.60343722e-17] [4.89694813e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.56361479e-01 3.33333333e-01] [8.43638521e-01 5.10305187e-01 3.33333333e-01] [1.56361479e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.89694813e-01 6.66666667e-01] [5.10305187e-01 8.43638521e-01 6.66666667e-01] [2.19480070e-01 1.00000000e+00 6.00246789e-33] [1.22571310e-16 2.19480070e-01 5.60343722e-17] [7.80519930e-01 7.80519930e-01 1.12068744e-16] [8.86146736e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.52813403e-01 3.33333333e-01] [4.47186597e-01 1.13853264e-01 3.33333333e-01] [5.52813403e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.86146736e-01 6.66666667e-01] [1.13853264e-01 4.47186597e-01 6.66666667e-01]] cellpar = Cell([[8.151995145744282, -6.167704405586054e-18, -2.0515617314622506e-17], [-4.075997572872141, 7.059834887741977, -1.4944756502020252e-17], [-2.044093649745097e-17, -1.8355144811763956e-15, 8.085580044896627]]) forces = [[-1.06176890e-09 8.05178368e-28 2.67385928e-27] [ 5.30884449e-10 -9.19518838e-10 1.94933718e-27] [ 5.30884449e-10 9.19518838e-10 -4.61717243e-27] [-1.06176890e-09 8.04559565e-28 2.67775719e-27] [ 5.30884449e-10 -9.19518838e-10 1.94508492e-27] [ 5.30884449e-10 9.19518838e-10 -4.62284211e-27] [-1.06176890e-09 8.05178368e-28 2.67385928e-27] [ 5.30884449e-10 -9.19518838e-10 1.94916001e-27] [ 5.30884449e-10 9.19518838e-10 -4.61734960e-27] [-6.62513907e-10 5.01250292e-28 1.66730878e-27] [ 3.31256954e-10 -5.73753874e-10 1.21460697e-27] [ 3.31256954e-10 5.73753874e-10 -2.88187007e-27] [-6.62513907e-10 5.01250292e-28 1.66730739e-27] [ 3.31256954e-10 -5.73753874e-10 1.21460697e-27] [ 3.31256954e-10 5.73753874e-10 -2.88185899e-27] [-6.62513907e-10 5.01250292e-28 1.66730739e-27] [ 3.31256954e-10 -5.73753874e-10 1.21456267e-27] [ 3.31256954e-10 5.73753874e-10 -2.88187007e-27] [ 6.77454622e-09 -5.12554262e-27 -1.70476712e-26] [-3.38727311e-09 5.86692912e-09 -1.24191751e-26] [-3.38727311e-09 -5.86692912e-09 2.94675439e-26] [ 6.77454622e-09 -5.12523322e-27 -1.70500299e-26] [-3.38727311e-09 5.86692912e-09 -1.24172261e-26] [-3.38727311e-09 -5.86692912e-09 2.94680755e-26] [ 6.77454622e-09 -5.12554262e-27 -1.70476602e-26] [-3.38727311e-09 5.86692912e-09 -1.24195294e-26] [-3.38727311e-09 -5.86692912e-09 2.94671896e-26]] stress = [-5.81938919e-11 -5.81938919e-11 1.00887687e-10 -5.02980049e-26 -1.28654199e-26 -2.53881228e-27] energy per atom = -6.660714689865786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hR9_155_de_e, while relaxed is A2B_hR9_155_de_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.