element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 16:30:28 -258.353062 0.458418 BFGS: 1 16:30:28 -258.390007 0.316689 BFGS: 2 16:30:28 -258.429104 0.196830 BFGS: 3 16:30:29 -258.431416 0.194852 BFGS: 4 16:30:29 -258.448618 0.169256 BFGS: 5 16:30:29 -258.454444 0.157754 BFGS: 6 16:30:29 -258.467678 0.128118 BFGS: 7 16:30:29 -258.475456 0.105458 BFGS: 8 16:30:29 -258.480550 0.092391 BFGS: 9 16:30:29 -258.487288 0.112600 BFGS: 10 16:30:29 -258.494900 0.126372 BFGS: 11 16:30:29 -258.501763 0.097216 BFGS: 12 16:30:29 -258.505639 0.065369 BFGS: 13 16:30:29 -258.507781 0.058714 BFGS: 14 16:30:29 -258.509497 0.056253 BFGS: 15 16:30:29 -258.510888 0.050087 BFGS: 16 16:30:29 -258.511857 0.047286 BFGS: 17 16:30:29 -258.512765 0.048631 BFGS: 18 16:30:29 -258.513826 0.047298 BFGS: 19 16:30:29 -258.514743 0.033268 BFGS: 20 16:30:29 -258.515146 0.023969 BFGS: 21 16:30:29 -258.515240 0.023556 BFGS: 22 16:30:30 -258.515279 0.023521 BFGS: 23 16:30:30 -258.515333 0.023389 BFGS: 24 16:30:30 -258.515391 0.023052 BFGS: 25 16:30:30 -258.515444 0.022559 BFGS: 26 16:30:30 -258.515499 0.021972 BFGS: 27 16:30:30 -258.515591 0.021039 BFGS: 28 16:30:30 -258.515762 0.019323 BFGS: 29 16:30:30 -258.516049 0.023856 BFGS: 30 16:30:30 -258.516405 0.027929 BFGS: 31 16:30:30 -258.516697 0.022947 BFGS: 32 16:30:30 -258.516867 0.012653 BFGS: 33 16:30:30 -258.516970 0.011298 BFGS: 34 16:30:30 -258.517055 0.013023 BFGS: 35 16:30:31 -258.517128 0.011673 BFGS: 36 16:30:31 -258.517191 0.010800 BFGS: 37 16:30:31 -258.517251 0.015580 BFGS: 38 16:30:31 -258.517315 0.020514 BFGS: 39 16:30:31 -258.517372 0.019434 BFGS: 40 16:30:31 -258.517407 0.012646 BFGS: 41 16:30:31 -258.517423 0.005578 BFGS: 42 16:30:31 -258.517430 0.004817 BFGS: 43 16:30:32 -258.517435 0.004073 BFGS: 44 16:30:32 -258.517438 0.002343 BFGS: 45 16:30:32 -258.517440 0.001665 BFGS: 46 16:30:32 -258.517441 0.001230 BFGS: 47 16:30:33 -258.517441 0.000669 BFGS: 48 16:30:33 -258.517441 0.000256 BFGS: 49 16:30:33 -258.517441 0.000154 BFGS: 50 16:30:33 -258.517441 0.000115 BFGS: 51 16:30:33 -258.517441 0.000058 BFGS: 52 16:30:33 -258.517441 0.000022 BFGS: 53 16:30:33 -258.517441 0.000013 BFGS: 54 16:30:33 -258.517441 0.000010 BFGS: 55 16:30:33 -258.517441 0.000005 BFGS: 56 16:30:33 -258.517441 0.000002 BFGS: 57 16:30:33 -258.517441 0.000001 BFGS: 58 16:30:33 -258.517441 0.000000 BFGS: 59 16:30:33 -258.517441 0.000000 BFGS: 60 16:30:34 -258.517441 0.000000 BFGS: 61 16:30:34 -258.517441 0.000000 BFGS: 62 16:30:34 -258.517441 0.000000 BFGS: 63 16:30:34 -258.517441 0.000000 BFGS: 64 16:30:34 -258.517441 0.000000 BFGS: 65 16:30:34 -258.517441 0.000000 BFGS: 66 16:30:34 -258.517441 0.000000 BFGS: 67 16:30:34 -258.517441 0.000000 BFGS: 68 16:30:34 -258.517441 0.000000 BFGS: 69 16:30:34 -258.517441 0.000000 Minimization converged after 69 steps. Maximum force component: 8.197255436936945e-09 eV/Angstrom Maximum stress component: 2.9024108413443272e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 4.27619789e-01] [6.66666663e-01 3.33333337e-01 5.72380211e-01] [3.33333330e-01 6.66666670e-01 5.71524570e-01] [6.66666663e-01 3.33333337e-01 4.28475430e-01] [1.33624462e-01 8.66375538e-01 4.99820938e-01] [1.33624462e-01 2.67248933e-01 4.99820938e-01] [7.32751067e-01 8.66375538e-01 4.99820938e-01] [8.66375532e-01 1.33624468e-01 5.00179062e-01] [2.67248927e-01 1.33624468e-01 5.00179062e-01] [8.66375532e-01 7.32751073e-01 5.00179062e-01] [2.08463614e-01 7.91536386e-01 6.21785997e-01] [2.08463614e-01 4.16927238e-01 6.21785997e-01] [5.83072762e-01 7.91536386e-01 6.21785997e-01] [7.91536379e-01 2.08463621e-01 3.78214003e-01] [4.16927231e-01 2.08463621e-01 3.78214003e-01] [7.91536379e-01 5.83072769e-01 3.78214003e-01] [2.08286370e-01 7.91713630e-01 3.77621921e-01] [2.08286370e-01 4.16572750e-01 3.77621921e-01] [5.83427250e-01 7.91713630e-01 3.77621921e-01] [7.91713623e-01 2.08286377e-01 6.22378079e-01] [4.16572743e-01 2.08286377e-01 6.22378079e-01] [7.91713623e-01 5.83427257e-01 6.22378079e-01] [6.20054505e-01 5.25771501e-04 2.95159655e-01] [9.99474228e-01 6.19528743e-01 2.95159655e-01] [3.80471257e-01 3.79945495e-01 2.95159655e-01] [5.25764834e-04 6.20054511e-01 7.04840345e-01] [6.19528737e-01 9.99474235e-01 7.04840345e-01] [3.79945489e-01 3.80471263e-01 7.04840345e-01] [3.79945489e-01 9.99474235e-01 7.04840345e-01] [5.25764834e-04 3.80471263e-01 7.04840345e-01] [6.19528737e-01 6.20054511e-01 7.04840345e-01] [9.99474228e-01 3.79945495e-01 2.95159655e-01] [3.80471257e-01 5.25771501e-04 2.95159655e-01] [6.20054505e-01 6.19528743e-01 2.95159655e-01] [7.56134089e-01 7.54197922e-01 1.73853252e-01] [2.45802078e-01 1.93617722e-03 1.73853252e-01] [9.98063823e-01 2.43865911e-01 1.73853252e-01] [7.54197916e-01 7.56134096e-01 8.26146748e-01] [1.93617056e-03 2.45802084e-01 8.26146748e-01] [2.43865904e-01 9.98063829e-01 8.26146748e-01] [2.43865904e-01 2.45802084e-01 8.26146748e-01] [7.54197916e-01 9.98063829e-01 8.26146748e-01] [1.93617056e-03 7.56134096e-01 8.26146748e-01] [2.45802078e-01 2.43865911e-01 1.73853252e-01] [9.98063823e-01 7.54197922e-01 1.73853252e-01] [7.56134089e-01 1.93617722e-03 1.73853252e-01] [5.78698786e-01 9.11672837e-01 5.77843046e-02] [8.83271634e-02 6.67025960e-01 5.77843046e-02] [3.32974040e-01 4.21301214e-01 5.77843046e-02] [9.11672830e-01 5.78698793e-01 9.42215695e-01] [6.67025953e-01 8.83271701e-02 9.42215695e-01] [4.21301207e-01 3.32974047e-01 9.42215695e-01] [4.21301207e-01 8.83271701e-02 9.42215695e-01] [9.11672830e-01 3.32974047e-01 9.42215695e-01] [6.67025953e-01 5.78698793e-01 9.42215695e-01] [8.83271634e-02 4.21301214e-01 5.77843046e-02] [3.32974040e-01 9.11672837e-01 5.77843046e-02] [5.78698786e-01 6.67025960e-01 5.77843046e-02]] cellpar = Cell([[9.943911484170357, 2.9481865564113878e-18, 1.1095953796108635e-37], [-4.9719557420851785, 8.61167995827535, -4.323879585221788e-38], [-9.447930642628319e-37, -6.812460085607218e-38, 16.101786193619844]]) forces = [[ 1.14396961e-30 -2.83059069e-31 -2.72906148e-09] [ 3.26848459e-31 -5.66118137e-31 2.72906148e-09] [-4.90272688e-31 2.83059069e-31 -8.19725544e-09] [ 8.17121147e-31 -2.83059069e-31 8.19725544e-09] [-4.70183353e-09 2.71460486e-09 -6.47379369e-09] [-1.52816407e-25 -5.42920971e-09 -6.47379369e-09] [ 4.70183353e-09 2.71460486e-09 -6.47379369e-09] [ 4.70183353e-09 -2.71460486e-09 6.47379369e-09] [-4.70183353e-09 -2.71460486e-09 6.47379369e-09] [ 1.52816407e-25 5.42920971e-09 6.47379369e-09] [-8.60698966e-10 4.96924780e-10 -1.07722993e-10] [ 4.47275944e-26 -9.93849560e-10 -1.07722993e-10] [ 8.60698966e-10 4.96924780e-10 -1.07722993e-10] [ 8.60698966e-10 -4.96924780e-10 1.07722993e-10] [-8.60698966e-10 -4.96924780e-10 1.07722993e-10] [ 1.62067559e-25 9.93849560e-10 1.07722993e-10] [ 8.60245475e-10 -4.96662956e-10 9.92531779e-10] [ 3.73152056e-26 9.93325913e-10 9.92531779e-10] [-8.60245475e-10 -4.96662956e-10 9.92531779e-10] [-8.60245475e-10 4.96662956e-10 -9.92531779e-10] [ 8.60245475e-10 4.96662956e-10 -9.92531779e-10] [-3.73152056e-26 -9.93325913e-10 -9.92531779e-10] [-1.77422589e-09 -7.61471620e-09 -4.49150251e-09] [ 7.48165062e-09 2.27083340e-09 -4.49150251e-09] [-5.70742472e-09 5.34388279e-09 -4.49150251e-09] [-5.70742472e-09 -5.34388279e-09 4.49150251e-09] [-1.77422589e-09 7.61471620e-09 4.49150251e-09] [ 7.48165062e-09 -2.27083340e-09 4.49150251e-09] [ 1.77422589e-09 7.61471620e-09 4.49150251e-09] [-7.48165062e-09 -2.27083340e-09 4.49150251e-09] [ 5.70742472e-09 -5.34388279e-09 4.49150251e-09] [ 5.70742472e-09 5.34388279e-09 -4.49150251e-09] [ 1.77422589e-09 -7.61471620e-09 -4.49150251e-09] [-7.48165062e-09 2.27083340e-09 -4.49150251e-09] [-2.40529591e-09 -3.31020449e-09 1.71024324e-09] [ 4.06936914e-09 -4.27945117e-10 1.71024324e-09] [-1.66407323e-09 3.73814961e-09 1.71024324e-09] [-1.66407323e-09 -3.73814961e-09 -1.71024324e-09] [-2.40529591e-09 3.31020449e-09 -1.71024324e-09] [ 4.06936914e-09 4.27945117e-10 -1.71024324e-09] [ 2.40529591e-09 3.31020449e-09 -1.71024324e-09] [-4.06936914e-09 4.27945117e-10 -1.71024324e-09] [ 1.66407323e-09 -3.73814961e-09 -1.71024324e-09] [ 1.66407323e-09 3.73814961e-09 1.71024324e-09] [ 2.40529591e-09 -3.31020449e-09 1.71024324e-09] [-4.06936914e-09 -4.27945117e-10 1.71024324e-09] [ 1.04193154e-09 -3.50313078e-10 2.51653246e-09] [-2.17585745e-10 1.07749572e-09 2.51653246e-09] [-8.24345795e-10 -7.27182644e-10 2.51653246e-09] [-8.24345795e-10 7.27182644e-10 -2.51653246e-09] [ 1.04193154e-09 3.50313078e-10 -2.51653246e-09] [-2.17585745e-10 -1.07749572e-09 -2.51653246e-09] [-1.04193154e-09 3.50313078e-10 -2.51653246e-09] [ 2.17585745e-10 -1.07749572e-09 -2.51653246e-09] [ 8.24345795e-10 7.27182644e-10 -2.51653246e-09] [ 8.24345795e-10 -7.27182644e-10 2.51653246e-09] [-1.04193154e-09 -3.50313078e-10 2.51653246e-09] [ 2.17585745e-10 1.07749572e-09 2.51653246e-09]] stress = [-2.20501562e-11 -2.20501562e-11 2.90241084e-11 9.48172262e-34 -1.64228253e-33 -5.10296946e-27] energy per atom = -4.457197262260885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0