element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:30:25 -137.523656 14.376017 BFGS: 1 16:30:26 -140.453046 14.091306 BFGS: 2 16:30:26 -143.164800 13.785071 BFGS: 3 16:30:26 -145.637500 13.504466 BFGS: 4 16:30:26 -148.105234 13.205033 BFGS: 5 16:30:27 -150.571074 12.871295 BFGS: 6 16:30:27 -153.026188 12.511212 BFGS: 7 16:30:27 -155.454347 12.131088 BFGS: 8 16:30:27 -157.846256 11.732987 BFGS: 9 16:30:27 -160.198834 11.318849 BFGS: 10 16:30:27 -162.509858 10.892247 BFGS: 11 16:30:28 -164.773020 10.456146 BFGS: 12 16:30:28 -166.979120 10.011629 BFGS: 13 16:30:28 -169.119183 9.558561 BFGS: 14 16:30:28 -171.184848 9.096163 BFGS: 15 16:30:28 -173.167790 8.623094 BFGS: 16 16:30:28 -175.059845 8.137586 BFGS: 17 16:30:29 -176.853359 7.637513 BFGS: 18 16:30:29 -178.541617 7.120366 BFGS: 19 16:30:29 -180.119469 6.583076 BFGS: 20 16:30:29 -181.584158 6.021694 BFGS: 21 16:30:29 -182.936459 5.430831 BFGS: 22 16:30:29 -184.182234 4.802844 BFGS: 23 16:30:29 -185.331802 4.150011 BFGS: 24 16:30:30 -186.305375 3.747555 BFGS: 25 16:30:30 -187.044969 4.175609 BFGS: 26 16:30:30 -187.381057 5.223949 BFGS: 27 16:30:30 -187.747147 5.622189 BFGS: 28 16:30:30 -188.285686 6.202707 BFGS: 29 16:30:30 -189.532278 6.874772 BFGS: 30 16:30:30 -191.450277 7.419381 BFGS: 31 16:30:30 -195.600642 7.509460 BFGS: 32 16:30:30 -199.939347 7.129951 BFGS: 33 16:30:31 -203.741834 6.416853 BFGS: 34 16:30:31 -207.041888 5.331051 BFGS: 35 16:30:31 -209.551228 4.076119 BFGS: 36 16:30:31 -211.452358 2.942735 BFGS: 37 16:30:31 -212.923194 2.058896 BFGS: 38 16:30:31 -214.110358 1.878100 BFGS: 39 16:30:31 -215.050007 1.478242 BFGS: 40 16:30:32 -215.576341 1.026279 BFGS: 41 16:30:32 -216.173238 1.188315 BFGS: 42 16:30:32 -216.402768 1.454850 BFGS: 43 16:30:32 -216.545161 1.564111 BFGS: 44 16:30:32 -216.695500 1.555186 BFGS: 45 16:30:32 -216.943801 1.438339 BFGS: 46 16:30:32 -217.189446 1.208200 BFGS: 47 16:30:32 -217.387771 0.938954 BFGS: 48 16:30:33 -217.445433 0.915372 BFGS: 49 16:30:33 -217.452953 0.937205 BFGS: 50 16:30:33 -217.455426 0.954037 BFGS: 51 16:30:33 -217.456692 0.979824 BFGS: 52 16:30:33 -217.456824 0.982790 BFGS: 53 16:30:33 -217.459672 1.012398 BFGS: 54 16:30:33 -217.467856 1.062349 BFGS: 55 16:30:33 -217.487832 1.140121 BFGS: 56 16:30:34 -217.539432 1.260417 BFGS: 57 16:30:34 -217.680870 1.451470 BFGS: 58 16:30:34 -217.858280 1.561909 BFGS: 59 16:30:34 -218.050863 1.601428 BFGS: 60 16:30:34 -218.248612 1.579358 BFGS: 61 16:30:34 -218.442686 1.495543 BFGS: 62 16:30:34 -218.624492 1.344270 BFGS: 63 16:30:34 -218.922766 2.754887 BFGS: 64 16:30:35 -220.475409 5.718455 BFGS: 65 16:30:35 -222.999100 6.675776 BFGS: 66 16:30:35 -225.467325 5.116453 BFGS: 67 16:30:35 -227.134339 1.925112 BFGS: 68 16:30:35 -227.639283 1.021363 BFGS: 69 16:30:35 -227.704622 0.912913 BFGS: 70 16:30:35 -227.869292 0.590966 BFGS: 71 16:30:35 -227.949243 0.326268 BFGS: 72 16:30:35 -227.991323 0.434746 BFGS: 73 16:30:36 -227.999785 0.403385 BFGS: 74 16:30:36 -228.001497 0.386367 BFGS: 75 16:30:36 -228.002042 0.373361 BFGS: 76 16:30:36 -228.002233 0.362576 BFGS: 77 16:30:36 -228.002254 0.362118 BFGS: 78 16:30:36 -228.002729 0.356412 BFGS: 79 16:30:36 -228.003515 0.351131 BFGS: 80 16:30:36 -228.006017 0.340718 BFGS: 81 16:30:36 -228.012084 0.324529 BFGS: 82 16:30:36 -228.028171 0.357154 BFGS: 83 16:30:36 -228.063379 0.571366 BFGS: 84 16:30:36 -228.103330 0.697583 BFGS: 85 16:30:36 -228.148226 0.771467 BFGS: 86 16:30:36 -228.196739 0.810848 BFGS: 87 16:30:36 -228.247639 0.825238 BFGS: 88 16:30:36 -228.299846 0.820458 BFGS: 89 16:30:36 -228.352387 0.800507 BFGS: 90 16:30:36 -228.404372 0.768339 BFGS: 91 16:30:36 -228.454993 0.726228 BFGS: 92 16:30:36 -228.503528 0.675943 BFGS: 93 16:30:36 -228.549336 0.618867 BFGS: 94 16:30:37 -228.591845 0.556073 BFGS: 95 16:30:37 -228.630536 0.488383 BFGS: 96 16:30:37 -228.664921 0.416418 BFGS: 97 16:30:37 -228.694528 0.340639 BFGS: 98 16:30:37 -228.718866 0.261375 BFGS: 99 16:30:37 -228.737390 0.178837 BFGS: 100 16:30:37 -228.749422 0.093114 BFGS: 101 16:30:37 -228.753869 0.016598 BFGS: 102 16:30:37 -228.753990 0.012014 BFGS: 103 16:30:37 -228.754052 0.006342 BFGS: 104 16:30:37 -228.754056 0.003075 BFGS: 105 16:30:37 -228.754057 0.000218 BFGS: 106 16:30:37 -228.754057 0.000128 BFGS: 107 16:30:37 -228.754057 0.000007 BFGS: 108 16:30:37 -228.754057 0.000002 BFGS: 109 16:30:37 -228.754057 0.000000 BFGS: 110 16:30:37 -228.754057 0.000000 BFGS: 111 16:30:37 -228.754057 0.000000 Minimization converged after 111 steps. Maximum force component: 1.8532782715870628e-09 eV/Angstrom Maximum stress component: 6.199522125752556e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10476541 0.10476541 0.10476541] [0.89523459 0.89523459 0.10476541] [0.89523459 0.10476541 0.89523459] [0.10476541 0.89523459 0.89523459] [0.60476541 0.60476541 0.60476541] [0.39523459 0.39523459 0.60476541] [0.39523459 0.60476541 0.39523459] [0.60476541 0.39523459 0.39523459] [0.10193696 0.10193696 0.28737482] [0.89806304 0.89806304 0.28737482] [0.89806304 0.10193696 0.71262518] [0.10193696 0.89806304 0.71262518] [0.28737482 0.10193696 0.10193696] [0.28737482 0.89806304 0.89806304] [0.71262518 0.89806304 0.10193696] [0.71262518 0.10193696 0.89806304] [0.10193696 0.28737482 0.10193696] [0.89806304 0.28737482 0.89806304] [0.10193696 0.71262518 0.89806304] [0.89806304 0.71262518 0.10193696] [0.60193696 0.60193696 0.78737482] [0.39806304 0.39806304 0.78737482] [0.39806304 0.60193696 0.21262518] [0.60193696 0.39806304 0.21262518] [0.78737482 0.60193696 0.60193696] [0.78737482 0.39806304 0.39806304] [0.21262518 0.39806304 0.60193696] [0.21262518 0.60193696 0.39806304] [0.60193696 0.78737482 0.60193696] [0.39806304 0.78737482 0.39806304] [0.60193696 0.21262518 0.39806304] [0.39806304 0.21262518 0.60193696] [0.52973566 0.87243815 0.74375589] [0.47026434 0.12756185 0.74375589] [0.47026434 0.87243815 0.25624411] [0.52973566 0.12756185 0.25624411] [0.74375589 0.52973566 0.87243815] [0.74375589 0.47026434 0.12756185] [0.25624411 0.47026434 0.87243815] [0.25624411 0.52973566 0.12756185] [0.87243815 0.74375589 0.52973566] [0.12756185 0.74375589 0.47026434] [0.87243815 0.25624411 0.47026434] [0.12756185 0.25624411 0.52973566] [0.87243815 0.52973566 0.74375589] [0.12756185 0.47026434 0.74375589] [0.87243815 0.47026434 0.25624411] [0.12756185 0.52973566 0.25624411] [0.52973566 0.74375589 0.87243815] [0.47026434 0.74375589 0.12756185] [0.47026434 0.25624411 0.87243815] [0.52973566 0.25624411 0.12756185] [0.74375589 0.87243815 0.52973566] [0.74375589 0.12756185 0.47026434] [0.25624411 0.87243815 0.47026434] [0.25624411 0.12756185 0.52973566] [0.02973566 0.37243815 0.24375589] [0.97026434 0.62756185 0.24375589] [0.97026434 0.37243815 0.75624411] [0.02973566 0.62756185 0.75624411] [0.24375589 0.02973566 0.37243815] [0.24375589 0.97026434 0.62756185] [0.75624411 0.97026434 0.37243815] [0.75624411 0.02973566 0.62756185] [0.37243815 0.24375589 0.02973566] [0.62756185 0.24375589 0.97026434] [0.37243815 0.75624411 0.97026434] [0.62756185 0.75624411 0.02973566] [0.37243815 0.02973566 0.24375589] [0.62756185 0.97026434 0.24375589] [0.37243815 0.97026434 0.75624411] [0.62756185 0.02973566 0.75624411] [0.02973566 0.24375589 0.37243815] [0.97026434 0.24375589 0.62756185] [0.97026434 0.75624411 0.37243815] [0.02973566 0.75624411 0.62756185] [0.24375589 0.37243815 0.02973566] [0.24375589 0.62756185 0.97026434] [0.75624411 0.37243815 0.97026434] [0.75624411 0.62756185 0.02973566]] cellpar = Cell([[12.347119071838573, 1.1413079106316974e-32, 1.634077166095247e-32], [-8.12285695249802e-32, 12.347119071838573, -1.5662370549578093e-17], [-1.7507230420638604e-32, -1.566237054957783e-17, 12.347119071838573]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.34860767e-09 -1.34860767e-09 -1.34860767e-09] [ 1.34860767e-09 1.34860767e-09 -1.34860767e-09] [ 1.34860767e-09 -1.34860767e-09 1.34860767e-09] [-1.34860767e-09 1.34860767e-09 1.34860767e-09] [-1.34860767e-09 -1.34860767e-09 -1.34860767e-09] [ 1.34860767e-09 1.34860767e-09 -1.34860767e-09] [ 1.34860767e-09 -1.34860767e-09 1.34860767e-09] [-1.34860767e-09 1.34860767e-09 1.34860767e-09] [ 5.00167216e-10 5.00167216e-10 1.32188419e-09] [-5.00167216e-10 -5.00167216e-10 1.32188419e-09] [-5.00167216e-10 5.00167216e-10 -1.32188419e-09] [ 5.00167216e-10 -5.00167216e-10 -1.32188419e-09] [ 1.32188419e-09 5.00167216e-10 5.00167216e-10] [ 1.32188419e-09 -5.00167216e-10 -5.00167216e-10] [-1.32188419e-09 -5.00167216e-10 5.00167216e-10] [-1.32188419e-09 5.00167216e-10 -5.00167216e-10] [ 5.00167216e-10 1.32188419e-09 5.00167216e-10] [-5.00167216e-10 1.32188419e-09 -5.00167216e-10] [ 5.00167216e-10 -1.32188419e-09 -5.00167216e-10] [-5.00167216e-10 -1.32188419e-09 5.00167216e-10] [ 5.00167216e-10 5.00167216e-10 1.32188419e-09] [-5.00167216e-10 -5.00167216e-10 1.32188419e-09] [-5.00167216e-10 5.00167216e-10 -1.32188419e-09] [ 5.00167216e-10 -5.00167216e-10 -1.32188419e-09] [ 1.32188419e-09 5.00167216e-10 5.00167216e-10] [ 1.32188419e-09 -5.00167216e-10 -5.00167216e-10] [-1.32188419e-09 -5.00167216e-10 5.00167216e-10] [-1.32188419e-09 5.00167216e-10 -5.00167216e-10] [ 5.00167216e-10 1.32188419e-09 5.00167216e-10] [-5.00167216e-10 1.32188419e-09 -5.00167216e-10] [ 5.00167216e-10 -1.32188419e-09 -5.00167216e-10] [-5.00167216e-10 -1.32188419e-09 5.00167216e-10] [ 2.36976809e-10 -1.85327827e-09 9.83861557e-10] [-2.36976809e-10 1.85327827e-09 9.83861557e-10] [-2.36976809e-10 -1.85327827e-09 -9.83861557e-10] [ 2.36976809e-10 1.85327827e-09 -9.83861557e-10] [ 9.83861557e-10 2.36976809e-10 -1.85327827e-09] [ 9.83861557e-10 -2.36976809e-10 1.85327827e-09] [-9.83861557e-10 -2.36976809e-10 -1.85327827e-09] [-9.83861557e-10 2.36976809e-10 1.85327827e-09] [-1.85327827e-09 9.83861557e-10 2.36976809e-10] [ 1.85327827e-09 9.83861557e-10 -2.36976809e-10] [-1.85327827e-09 -9.83861557e-10 -2.36976809e-10] [ 1.85327827e-09 -9.83861557e-10 2.36976809e-10] [-1.85327827e-09 2.36976809e-10 9.83861557e-10] [ 1.85327827e-09 -2.36976809e-10 9.83861557e-10] [-1.85327827e-09 -2.36976809e-10 -9.83861557e-10] [ 1.85327827e-09 2.36976809e-10 -9.83861557e-10] [ 2.36976809e-10 9.83861557e-10 -1.85327827e-09] [-2.36976809e-10 9.83861557e-10 1.85327827e-09] [-2.36976809e-10 -9.83861557e-10 -1.85327827e-09] [ 2.36976809e-10 -9.83861557e-10 1.85327827e-09] [ 9.83861557e-10 -1.85327827e-09 2.36976809e-10] [ 9.83861557e-10 1.85327827e-09 -2.36976809e-10] [-9.83861557e-10 -1.85327827e-09 -2.36976809e-10] [-9.83861557e-10 1.85327827e-09 2.36976809e-10] [ 2.36976809e-10 -1.85327827e-09 9.83861557e-10] [-2.36976809e-10 1.85327827e-09 9.83861557e-10] [-2.36976809e-10 -1.85327827e-09 -9.83861557e-10] [ 2.36976809e-10 1.85327827e-09 -9.83861557e-10] [ 9.83861557e-10 2.36976809e-10 -1.85327827e-09] [ 9.83861557e-10 -2.36976809e-10 1.85327827e-09] [-9.83861557e-10 -2.36976809e-10 -1.85327827e-09] [-9.83861557e-10 2.36976809e-10 1.85327827e-09] [-1.85327827e-09 9.83861557e-10 2.36976809e-10] [ 1.85327827e-09 9.83861557e-10 -2.36976809e-10] [-1.85327827e-09 -9.83861557e-10 -2.36976809e-10] [ 1.85327827e-09 -9.83861557e-10 2.36976809e-10] [-1.85327827e-09 2.36976809e-10 9.83861557e-10] [ 1.85327827e-09 -2.36976809e-10 9.83861557e-10] [-1.85327827e-09 -2.36976809e-10 -9.83861557e-10] [ 1.85327827e-09 2.36976809e-10 -9.83861557e-10] [ 2.36976809e-10 9.83861557e-10 -1.85327827e-09] [-2.36976809e-10 9.83861557e-10 1.85327827e-09] [-2.36976809e-10 -9.83861557e-10 -1.85327827e-09] [ 2.36976809e-10 -9.83861557e-10 1.85327827e-09] [ 9.83861557e-10 -1.85327827e-09 2.36976809e-10] [ 9.83861557e-10 1.85327827e-09 -2.36976809e-10] [-9.83861557e-10 -1.85327827e-09 -2.36976809e-10] [-9.83861557e-10 1.85327827e-09 2.36976809e-10]] stress = [ 6.19952213e-11 6.19952213e-11 6.19952213e-11 -7.64304301e-28 5.04773005e-60 7.37427758e-59] energy per atom = -2.7896836267162075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0