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 14:47:07 -311.679113 0.280324 BFGS: 1 14:47:07 -311.685352 0.278136 BFGS: 2 14:47:07 -311.716366 0.255906 BFGS: 3 14:47:07 -311.726181 0.246191 BFGS: 4 14:47:07 -311.754202 0.218360 BFGS: 5 14:47:08 -311.778013 0.190624 BFGS: 6 14:47:08 -311.797595 0.163038 BFGS: 7 14:47:08 -311.813980 0.136753 BFGS: 8 14:47:08 -311.829566 0.136853 BFGS: 9 14:47:08 -311.846372 0.158983 BFGS: 10 14:47:08 -311.864771 0.161195 BFGS: 11 14:47:09 -311.883667 0.139862 BFGS: 12 14:47:09 -311.900358 0.099558 BFGS: 13 14:47:09 -311.907910 0.090610 BFGS: 14 14:47:09 -311.910645 0.064988 BFGS: 15 14:47:09 -311.912494 0.028446 BFGS: 16 14:47:09 -311.913133 0.018263 BFGS: 17 14:47:09 -311.913465 0.012041 BFGS: 18 14:47:09 -311.913556 0.008198 BFGS: 19 14:47:09 -311.913583 0.004072 BFGS: 20 14:47:09 -311.913592 0.002610 BFGS: 21 14:47:09 -311.913596 0.002350 BFGS: 22 14:47:09 -311.913598 0.002329 BFGS: 23 14:47:09 -311.913599 0.002177 BFGS: 24 14:47:09 -311.913600 0.002254 BFGS: 25 14:47:09 -311.913601 0.002330 BFGS: 26 14:47:09 -311.913601 0.002358 BFGS: 27 14:47:10 -311.913602 0.002336 BFGS: 28 14:47:10 -311.913602 0.002232 BFGS: 29 14:47:10 -311.913604 0.002649 BFGS: 30 14:47:10 -311.913607 0.003725 BFGS: 31 14:47:10 -311.913611 0.004054 BFGS: 32 14:47:10 -311.913617 0.003592 BFGS: 33 14:47:10 -311.913622 0.002876 BFGS: 34 14:47:10 -311.913624 0.001242 BFGS: 35 14:47:10 -311.913624 0.000670 BFGS: 36 14:47:10 -311.913624 0.000317 BFGS: 37 14:47:10 -311.913624 0.000090 BFGS: 38 14:47:10 -311.913624 0.000074 BFGS: 39 14:47:10 -311.913624 0.000052 BFGS: 40 14:47:11 -311.913624 0.000027 BFGS: 41 14:47:11 -311.913624 0.000017 BFGS: 42 14:47:11 -311.913624 0.000010 BFGS: 43 14:47:11 -311.913624 0.000006 BFGS: 44 14:47:11 -311.913624 0.000003 BFGS: 45 14:47:11 -311.913624 0.000001 BFGS: 46 14:47:11 -311.913624 0.000001 BFGS: 47 14:47:11 -311.913624 0.000001 BFGS: 48 14:47:11 -311.913624 0.000000 BFGS: 49 14:47:11 -311.913624 0.000000 BFGS: 50 14:47:11 -311.913624 0.000000 BFGS: 51 14:47:12 -311.913624 0.000000 Minimization converged after 51 steps. Maximum force component: 7.808481947840784e-09 eV/Angstrom Maximum stress component: 2.054755960892533e-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 = [[5.02552151e-36 2.11257663e-35 3.18295790e-01] [1.10740393e-35 0.00000000e+00 8.18295790e-01] [2.62339904e-35 0.00000000e+00 6.81704210e-01] [3.70259433e-35 4.53607602e-35 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([[10.331941737508286, -8.580434908220347e-18, 4.198993291510776e-37], [-5.165970868754143, 8.947724015102919, 4.360592162448659e-37], [8.550461465529954e-37, 1.697391682448242e-36, 16.90784413223454]]) forces = [[ 8.49006762e-31 -8.82313708e-31 1.49102534e-09] [-3.39602705e-31 1.49967231e-46 1.49102534e-09] [-7.64106085e-31 1.47052285e-31 -1.49102534e-09] [ 6.79205409e-31 -5.88209139e-31 -1.49102534e-09] [-5.09404057e-31 -7.83476555e-46 -7.80848195e-09] [ 5.09404057e-31 2.94104569e-31 -7.80848195e-09] [-1.69801352e-31 -5.88209139e-31 7.80848195e-09] [-1.69801352e-31 2.94104569e-31 7.80848195e-09] [-1.10044985e-26 3.61076986e-10 4.16810538e-31] [-3.12701843e-10 -1.80538493e-10 -2.08405269e-31] [ 3.12701843e-10 -1.80538493e-10 -1.38936846e-31] [-9.99279882e-26 -3.61076986e-10 -1.11149477e-30] [ 3.12701843e-10 1.80538493e-10 2.77873692e-31] [-3.12701843e-10 1.80538493e-10 3.26058522e-49] [-1.10455535e-24 4.97376574e-09 1.38936846e-31] [-4.30740749e-09 -2.48688287e-09 -6.25215808e-31] [ 4.30740749e-09 -2.48688287e-09 2.17088822e-32] [ 6.90965047e-25 -4.97376574e-09 -3.59096552e-46] [ 4.30740749e-09 2.48688287e-09 3.54605159e-46] [-4.30740749e-09 2.48688287e-09 4.49139316e-48] [-7.27763906e-25 -3.32092334e-09 1.61296483e-09] [ 2.87600398e-09 1.66046167e-09 1.61296483e-09] [-2.87600398e-09 1.66046167e-09 1.61296483e-09] [-9.94167068e-26 3.32092334e-09 1.61296483e-09] [-2.87600398e-09 -1.66046167e-09 1.61296483e-09] [ 2.87600398e-09 -1.66046167e-09 1.61296483e-09] [-2.87600398e-09 -1.66046167e-09 -1.61296483e-09] [-9.94167068e-26 3.32092334e-09 -1.61296483e-09] [ 2.87600398e-09 -1.66046167e-09 -1.61296483e-09] [ 2.87600398e-09 1.66046167e-09 -1.61296483e-09] [ 9.94167068e-26 -3.32092334e-09 -1.61296483e-09] [-2.87600398e-09 1.66046167e-09 -1.61296483e-09] [ 8.42738003e-25 -4.14623187e-09 2.58608441e-09] [ 3.59074213e-09 2.07311593e-09 2.58608441e-09] [-3.59074213e-09 2.07311593e-09 2.58608441e-09] [ 2.51517044e-25 4.14623187e-09 2.58608441e-09] [-3.59074213e-09 -2.07311593e-09 2.58608441e-09] [ 3.59074213e-09 -2.07311593e-09 2.58608441e-09] [-3.59074213e-09 -2.07311593e-09 -2.58608441e-09] [-8.42738003e-25 4.14623187e-09 -2.58608441e-09] [ 3.59074213e-09 -2.07311593e-09 -2.58608441e-09] [ 3.59074213e-09 2.07311593e-09 -2.58608441e-09] [-2.51517044e-25 -4.14623187e-09 -2.58608441e-09] [-3.59074213e-09 2.07311593e-09 -2.58608441e-09] [-1.54111939e-09 -2.85985225e-09 -2.42002016e-09] [ 3.24726439e-09 9.52775858e-11 -2.42002016e-09] [-1.70614501e-09 2.76457467e-09 -2.42002016e-09] [ 1.54111939e-09 2.85985225e-09 -2.42002016e-09] [-3.24726439e-09 -9.52775858e-11 -2.42002016e-09] [ 1.70614501e-09 -2.76457467e-09 -2.42002016e-09] [-1.70614501e-09 -2.76457467e-09 2.42002016e-09] [-1.54111939e-09 2.85985225e-09 2.42002016e-09] [ 3.24726439e-09 -9.52775858e-11 2.42002016e-09] [ 1.70614501e-09 2.76457467e-09 2.42002016e-09] [ 1.54111939e-09 -2.85985225e-09 2.42002016e-09] [-3.24726439e-09 9.52775858e-11 2.42002016e-09] [ 1.54111939e-09 2.85985225e-09 2.42002016e-09] [-3.24726439e-09 -9.52775858e-11 2.42002016e-09] [ 1.70614501e-09 -2.76457467e-09 2.42002016e-09] [-1.54111939e-09 -2.85985225e-09 2.42002016e-09] [ 3.24726439e-09 9.52775858e-11 2.42002016e-09] [-1.70614501e-09 2.76457467e-09 2.42002016e-09] [ 1.70614501e-09 2.76457467e-09 -2.42002016e-09] [ 1.54111939e-09 -2.85985225e-09 -2.42002016e-09] [-3.24726439e-09 9.52775858e-11 -2.42002016e-09] [-1.70614501e-09 -2.76457467e-09 -2.42002016e-09] [-1.54111939e-09 2.85985225e-09 -2.42002016e-09] [ 3.24726439e-09 -9.52775858e-11 -2.42002016e-09]] stress = [ 1.82239451e-11 1.82239451e-11 2.05475596e-11 -1.64841851e-47 -6.31930225e-48 5.80371001e-28] energy per atom = -4.586965062610736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0