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 15:36:56 -258.353062 0.4584 BFGS: 1 15:36:57 -258.390007 0.3167 BFGS: 2 15:36:57 -258.429104 0.1968 BFGS: 3 15:36:57 -258.431416 0.1949 BFGS: 4 15:36:57 -258.448618 0.1693 BFGS: 5 15:36:57 -258.454444 0.1578 BFGS: 6 15:36:57 -258.467678 0.1281 BFGS: 7 15:36:57 -258.475456 0.1055 BFGS: 8 15:36:57 -258.480550 0.0924 BFGS: 9 15:36:57 -258.487288 0.1126 BFGS: 10 15:36:58 -258.494900 0.1264 BFGS: 11 15:36:58 -258.501763 0.0972 BFGS: 12 15:36:58 -258.505639 0.0654 BFGS: 13 15:36:58 -258.507781 0.0587 BFGS: 14 15:36:58 -258.509497 0.0563 BFGS: 15 15:36:58 -258.510888 0.0501 BFGS: 16 15:36:58 -258.511857 0.0473 BFGS: 17 15:36:58 -258.512765 0.0486 BFGS: 18 15:36:58 -258.513826 0.0473 BFGS: 19 15:36:58 -258.514743 0.0333 BFGS: 20 15:36:58 -258.515146 0.0240 BFGS: 21 15:36:58 -258.515240 0.0236 BFGS: 22 15:36:58 -258.515279 0.0235 BFGS: 23 15:36:58 -258.515333 0.0234 BFGS: 24 15:36:58 -258.515391 0.0231 BFGS: 25 15:36:58 -258.515444 0.0226 BFGS: 26 15:36:58 -258.515499 0.0220 BFGS: 27 15:36:59 -258.515591 0.0210 BFGS: 28 15:36:59 -258.515762 0.0193 BFGS: 29 15:36:59 -258.516049 0.0239 BFGS: 30 15:36:59 -258.516405 0.0279 BFGS: 31 15:36:59 -258.516697 0.0229 BFGS: 32 15:36:59 -258.516867 0.0127 BFGS: 33 15:36:59 -258.516970 0.0113 BFGS: 34 15:36:59 -258.517055 0.0130 BFGS: 35 15:36:59 -258.517128 0.0117 BFGS: 36 15:36:59 -258.517191 0.0108 BFGS: 37 15:36:59 -258.517251 0.0156 BFGS: 38 15:36:59 -258.517315 0.0205 BFGS: 39 15:36:59 -258.517372 0.0194 BFGS: 40 15:37:00 -258.517407 0.0126 BFGS: 41 15:37:00 -258.517423 0.0056 BFGS: 42 15:37:00 -258.517430 0.0048 BFGS: 43 15:37:00 -258.517435 0.0041 BFGS: 44 15:37:00 -258.517438 0.0023 BFGS: 45 15:37:00 -258.517440 0.0017 BFGS: 46 15:37:00 -258.517441 0.0012 BFGS: 47 15:37:00 -258.517441 0.0007 BFGS: 48 15:37:00 -258.517441 0.0003 BFGS: 49 15:37:00 -258.517441 0.0002 BFGS: 50 15:37:00 -258.517441 0.0001 BFGS: 51 15:37:00 -258.517441 0.0001 BFGS: 52 15:37:01 -258.517441 0.0000 BFGS: 53 15:37:01 -258.517441 0.0000 BFGS: 54 15:37:01 -258.517441 0.0000 BFGS: 55 15:37:01 -258.517441 0.0000 BFGS: 56 15:37:01 -258.517441 0.0000 BFGS: 57 15:37:01 -258.517441 0.0000 BFGS: 58 15:37:01 -258.517441 0.0000 BFGS: 59 15:37:01 -258.517441 0.0000 BFGS: 60 15:37:01 -258.517441 0.0000 BFGS: 61 15:37:01 -258.517441 0.0000 BFGS: 62 15:37:02 -258.517441 0.0000 BFGS: 63 15:37:02 -258.517441 0.0000 BFGS: 64 15:37:02 -258.517441 0.0000 BFGS: 65 15:37:02 -258.517441 0.0000 BFGS: 66 15:37:02 -258.517441 0.0000 BFGS: 67 15:37:02 -258.517441 0.0000 BFGS: 68 15:37:02 -258.517441 0.0000 BFGS: 69 15:37:02 -258.517441 0.0000 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