element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] 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'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 16:29:57 -311.679113 0.280324 BFGS: 1 16:29:57 -311.685352 0.278136 BFGS: 2 16:29:57 -311.716366 0.255906 BFGS: 3 16:29:58 -311.726181 0.246191 BFGS: 4 16:29:58 -311.754202 0.218360 BFGS: 5 16:29:58 -311.778013 0.190624 BFGS: 6 16:29:58 -311.797595 0.163038 BFGS: 7 16:29:58 -311.813980 0.136753 BFGS: 8 16:29:58 -311.829566 0.136853 BFGS: 9 16:29:58 -311.846372 0.158983 BFGS: 10 16:29:58 -311.864771 0.161195 BFGS: 11 16:29:58 -311.883667 0.139862 BFGS: 12 16:29:58 -311.900358 0.099558 BFGS: 13 16:29:58 -311.907910 0.090610 BFGS: 14 16:29:58 -311.910645 0.064988 BFGS: 15 16:29:58 -311.912494 0.028446 BFGS: 16 16:29:58 -311.913133 0.018263 BFGS: 17 16:29:58 -311.913465 0.012041 BFGS: 18 16:29:58 -311.913556 0.008198 BFGS: 19 16:29:58 -311.913583 0.004072 BFGS: 20 16:29:58 -311.913592 0.002610 BFGS: 21 16:29:58 -311.913596 0.002350 BFGS: 22 16:29:58 -311.913598 0.002329 BFGS: 23 16:29:58 -311.913599 0.002177 BFGS: 24 16:29:58 -311.913600 0.002254 BFGS: 25 16:29:58 -311.913601 0.002330 BFGS: 26 16:29:58 -311.913601 0.002358 BFGS: 27 16:29:58 -311.913602 0.002336 BFGS: 28 16:29:59 -311.913602 0.002232 BFGS: 29 16:29:59 -311.913604 0.002649 BFGS: 30 16:29:59 -311.913607 0.003725 BFGS: 31 16:29:59 -311.913611 0.004054 BFGS: 32 16:29:59 -311.913617 0.003592 BFGS: 33 16:29:59 -311.913622 0.002876 BFGS: 34 16:29:59 -311.913624 0.001242 BFGS: 35 16:29:59 -311.913624 0.000670 BFGS: 36 16:29:59 -311.913624 0.000317 BFGS: 37 16:29:59 -311.913624 0.000090 BFGS: 38 16:29:59 -311.913624 0.000074 BFGS: 39 16:29:59 -311.913624 0.000052 BFGS: 40 16:29:59 -311.913624 0.000027 BFGS: 41 16:29:59 -311.913624 0.000017 BFGS: 42 16:29:59 -311.913624 0.000010 BFGS: 43 16:29:59 -311.913624 0.000006 BFGS: 44 16:29:59 -311.913624 0.000003 BFGS: 45 16:29:59 -311.913624 0.000001 BFGS: 46 16:29:59 -311.913624 0.000001 BFGS: 47 16:29:59 -311.913624 0.000001 BFGS: 48 16:29:59 -311.913624 0.000000 BFGS: 49 16:29:59 -311.913624 0.000000 BFGS: 50 16:29:59 -311.913624 0.000000 BFGS: 51 16:29:59 -311.913624 0.000000 Minimization converged after 51 steps. Maximum force component: 7.808510109341691e-09 eV/Angstrom Maximum stress component: 2.0548486377744313e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 3.18295790e-01] [9.65389611e-36 3.82121626e-35 8.18295790e-01] [0.00000000e+00 0.00000000e+00 6.81704210e-01] [5.19764502e-35 0.00000000e+00 1.81704210e-01] [3.33333333e-01 6.66666667e-01 3.19579200e-01] [6.66666667e-01 3.33333333e-01 8.19579200e-01] [6.66666667e-01 3.33333333e-01 6.80420800e-01] [3.33333333e-01 6.66666667e-01 1.80420800e-01] [5.34525913e-01 6.90518252e-02 2.50000000e-01] [9.30948175e-01 4.65474087e-01 2.50000000e-01] [5.34525913e-01 4.65474087e-01 2.50000000e-01] [4.65474087e-01 9.30948175e-01 7.50000000e-01] [6.90518252e-02 5.34525913e-01 7.50000000e-01] [4.65474087e-01 5.34525913e-01 7.50000000e-01] [7.97251529e-01 5.94503057e-01 2.50000000e-01] [4.05496943e-01 2.02748471e-01 2.50000000e-01] [7.97251529e-01 2.02748471e-01 2.50000000e-01] [2.02748471e-01 4.05496943e-01 7.50000000e-01] [5.94503057e-01 7.97251529e-01 7.50000000e-01] [2.02748471e-01 7.97251529e-01 7.50000000e-01] [5.42272997e-01 8.45459938e-02 6.34722513e-01] [9.15454006e-01 4.57727003e-01 6.34722513e-01] [5.42272997e-01 4.57727003e-01 6.34722513e-01] [4.57727003e-01 9.15454006e-01 1.34722513e-01] [8.45459938e-02 5.42272997e-01 1.34722513e-01] [4.57727003e-01 5.42272997e-01 1.34722513e-01] [8.45459938e-02 5.42272997e-01 3.65277487e-01] [4.57727003e-01 9.15454006e-01 3.65277487e-01] [4.57727003e-01 5.42272997e-01 3.65277487e-01] [9.15454006e-01 4.57727003e-01 8.65277487e-01] [5.42272997e-01 8.45459938e-02 8.65277487e-01] [5.42272997e-01 4.57727003e-01 8.65277487e-01] [8.76359958e-01 7.52719917e-01 1.38958658e-01] [2.47280083e-01 1.23640042e-01 1.38958658e-01] [8.76359958e-01 1.23640042e-01 1.38958658e-01] [1.23640042e-01 2.47280083e-01 6.38958658e-01] [7.52719917e-01 8.76359958e-01 6.38958658e-01] [1.23640042e-01 8.76359958e-01 6.38958658e-01] [7.52719917e-01 8.76359958e-01 8.61041342e-01] [1.23640042e-01 2.47280083e-01 8.61041342e-01] [1.23640042e-01 8.76359958e-01 8.61041342e-01] [2.47280083e-01 1.23640042e-01 3.61041342e-01] [8.76359958e-01 7.52719917e-01 3.61041342e-01] [8.76359958e-01 1.23640042e-01 3.61041342e-01] [2.80621668e-01 9.50304720e-01 6.45287957e-02] [4.96952798e-02 3.30316948e-01 6.45287957e-02] [6.69683052e-01 7.19378332e-01 6.45287957e-02] [7.19378332e-01 4.96952798e-02 5.64528796e-01] [9.50304720e-01 6.69683052e-01 5.64528796e-01] [3.30316948e-01 2.80621668e-01 5.64528796e-01] [9.50304720e-01 2.80621668e-01 9.35471204e-01] [3.30316948e-01 4.96952798e-02 9.35471204e-01] [7.19378332e-01 6.69683052e-01 9.35471204e-01] [4.96952798e-02 7.19378332e-01 4.35471204e-01] [6.69683052e-01 9.50304720e-01 4.35471204e-01] [2.80621668e-01 3.30316948e-01 4.35471204e-01] [7.19378332e-01 4.96952798e-02 9.35471204e-01] [9.50304720e-01 6.69683052e-01 9.35471204e-01] [3.30316948e-01 2.80621668e-01 9.35471204e-01] [2.80621668e-01 9.50304720e-01 4.35471204e-01] [4.96952798e-02 3.30316948e-01 4.35471204e-01] [6.69683052e-01 7.19378332e-01 4.35471204e-01] [4.96952798e-02 7.19378332e-01 6.45287957e-02] [6.69683052e-01 9.50304720e-01 6.45287957e-02] [2.80621668e-01 3.30316948e-01 6.45287957e-02] [9.50304720e-01 2.80621668e-01 5.64528796e-01] [3.30316948e-01 4.96952798e-02 5.64528796e-01] [7.19378332e-01 6.69683052e-01 5.64528796e-01]] cellpar = Cell([[10.331941737508302, -9.08093314715937e-18, 5.846324690620832e-37], [-5.165970868754151, 8.947724015102915, -6.801110026418367e-37], [-5.217917590006429e-37, -1.1653608129520897e-36, 16.90784413223454]]) forces = [[ 1.35841082e-30 -1.03962923e-46 1.49104214e-09] [ 3.39602705e-31 -5.88209139e-31 1.49104214e-09] [ 6.79205409e-31 1.02172025e-46 -1.49104214e-09] [ 8.49006762e-32 -1.47052285e-31 -1.49104214e-09] [ 1.01880811e-30 -5.88209139e-31 -7.80851011e-09] [ 5.51854395e-31 -9.55839851e-31 -7.80851011e-09] [-7.64106085e-31 1.47052285e-31 7.80851011e-09] [ 3.39602705e-31 -5.38494342e-46 7.80851011e-09] [-2.53377122e-26 3.61069647e-10 -1.56487750e-47] [-3.12695487e-10 -1.80534824e-10 -1.38936846e-31] [ 3.12695487e-10 -1.80534824e-10 4.16810538e-31] [-8.04659208e-27 -3.61069647e-10 -5.55747384e-31] [ 3.12695487e-10 1.80534824e-10 1.38936846e-31] [-3.12695487e-10 1.80534824e-10 -2.77873692e-31] [ 1.06835549e-24 4.97382841e-09 1.21569740e-31] [-4.30746176e-09 -2.48691421e-09 -6.94684231e-32] [ 4.30746176e-09 -2.48691421e-09 4.16810538e-31] [-1.06835549e-24 -4.97382841e-09 -1.38936846e-31] [ 4.30746176e-09 2.48691421e-09 4.16810538e-31] [-4.30746176e-09 2.48691421e-09 -3.51520510e-46] [-1.30825170e-25 -3.32093797e-09 1.61295996e-09] [ 2.87601664e-09 1.66046898e-09 1.61295996e-09] [-2.87601664e-09 1.66046898e-09 1.61295996e-09] [ 1.04867860e-25 3.32093797e-09 1.61295996e-09] [-2.87601664e-09 -1.66046898e-09 1.61295996e-09] [ 2.87601664e-09 -1.66046898e-09 1.61295996e-09] [-2.87601664e-09 -1.66046898e-09 -1.61295996e-09] [ 6.64974039e-25 3.32093797e-09 -1.61295996e-09] [ 2.87601664e-09 -1.66046898e-09 -1.61295996e-09] [ 2.87601664e-09 1.66046898e-09 -1.61295996e-09] [ 6.96355442e-25 -3.32093797e-09 -1.61295996e-09] [-2.87601664e-09 1.66046898e-09 -1.61295996e-09] [ 4.57541731e-25 -4.14626071e-09 2.58611263e-09] [ 3.59076711e-09 2.07313036e-09 2.58611263e-09] [-3.59076711e-09 2.07313036e-09 2.58611263e-09] [-4.57541731e-25 4.14626071e-09 2.58611263e-09] [-3.59076711e-09 -2.07313036e-09 2.58611263e-09] [ 3.59076711e-09 -2.07313036e-09 2.58611263e-09] [-3.59076711e-09 -2.07313036e-09 -2.58611263e-09] [-6.04057603e-25 4.14626071e-09 -2.58611263e-09] [ 3.59076711e-09 -2.07313036e-09 -2.58611263e-09] [ 3.59076711e-09 2.07313036e-09 -2.58611263e-09] [ 1.90467297e-25 -4.14626071e-09 -2.58611263e-09] [-3.59076711e-09 2.07313036e-09 -2.58611263e-09] [-1.54112277e-09 -2.85984783e-09 -2.42002884e-09] [ 3.24726226e-09 9.52724447e-11 -2.42002884e-09] [-1.70613949e-09 2.76457539e-09 -2.42002884e-09] [ 1.54112277e-09 2.85984783e-09 -2.42002884e-09] [-3.24726226e-09 -9.52724447e-11 -2.42002884e-09] [ 1.70613949e-09 -2.76457539e-09 -2.42002884e-09] [-1.70613949e-09 -2.76457539e-09 2.42002884e-09] [-1.54112277e-09 2.85984783e-09 2.42002884e-09] [ 3.24726226e-09 -9.52724447e-11 2.42002884e-09] [ 1.70613949e-09 2.76457539e-09 2.42002884e-09] [ 1.54112277e-09 -2.85984783e-09 2.42002884e-09] [-3.24726226e-09 9.52724447e-11 2.42002884e-09] [ 1.54112277e-09 2.85984783e-09 2.42002884e-09] [-3.24726226e-09 -9.52724447e-11 2.42002884e-09] [ 1.70613949e-09 -2.76457539e-09 2.42002884e-09] [-1.54112277e-09 -2.85984783e-09 2.42002884e-09] [ 3.24726226e-09 9.52724447e-11 2.42002884e-09] [-1.70613949e-09 2.76457539e-09 2.42002884e-09] [ 1.70613949e-09 2.76457539e-09 -2.42002884e-09] [ 1.54112277e-09 -2.85984783e-09 -2.42002884e-09] [-3.24726226e-09 9.52724447e-11 -2.42002884e-09] [-1.70613949e-09 -2.76457539e-09 -2.42002884e-09] [-1.54112277e-09 2.85984783e-09 -2.42002884e-09] [ 3.24726226e-09 -9.52724447e-11 -2.42002884e-09]] stress = [ 1.82245168e-11 1.82245168e-11 2.05484864e-11 4.34528605e-34 -7.52625622e-34 6.29063432e-28] energy per atom = -4.586965062610735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0