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 18:17:19 -137.523656 14.3760 BFGS: 1 18:17:20 -140.453046 14.0913 BFGS: 2 18:17:20 -143.164800 13.7851 BFGS: 3 18:17:20 -145.637500 13.5045 BFGS: 4 18:17:20 -148.105234 13.2050 BFGS: 5 18:17:20 -150.571074 12.8713 BFGS: 6 18:17:20 -153.026188 12.5112 BFGS: 7 18:17:20 -155.454347 12.1311 BFGS: 8 18:17:20 -157.846256 11.7330 BFGS: 9 18:17:20 -160.198834 11.3188 BFGS: 10 18:17:20 -162.509858 10.8922 BFGS: 11 18:17:21 -164.773020 10.4561 BFGS: 12 18:17:21 -166.979120 10.0116 BFGS: 13 18:17:21 -169.119183 9.5586 BFGS: 14 18:17:21 -171.184848 9.0962 BFGS: 15 18:17:21 -173.167790 8.6231 BFGS: 16 18:17:21 -175.059845 8.1376 BFGS: 17 18:17:21 -176.853359 7.6375 BFGS: 18 18:17:21 -178.541617 7.1204 BFGS: 19 18:17:21 -180.119469 6.5831 BFGS: 20 18:17:21 -181.584158 6.0217 BFGS: 21 18:17:22 -182.936459 5.4308 BFGS: 22 18:17:22 -184.182234 4.8028 BFGS: 23 18:17:22 -185.331802 4.1500 BFGS: 24 18:17:22 -186.305375 3.7476 BFGS: 25 18:17:23 -187.044969 4.1756 BFGS: 26 18:17:23 -187.381057 5.2239 BFGS: 27 18:17:24 -187.747147 5.6222 BFGS: 28 18:17:24 -188.285686 6.2027 BFGS: 29 18:17:24 -189.532278 6.8748 BFGS: 30 18:17:25 -191.450277 7.4194 BFGS: 31 18:17:25 -195.600642 7.5095 BFGS: 32 18:17:25 -199.939347 7.1300 BFGS: 33 18:17:25 -203.741834 6.4169 BFGS: 34 18:17:25 -207.041888 5.3311 BFGS: 35 18:17:25 -209.551228 4.0761 BFGS: 36 18:17:26 -211.452358 2.9427 BFGS: 37 18:17:26 -212.923194 2.0589 BFGS: 38 18:17:26 -214.110358 1.8781 BFGS: 39 18:17:26 -215.050007 1.4782 BFGS: 40 18:17:26 -215.576341 1.0263 BFGS: 41 18:17:26 -216.173238 1.1883 BFGS: 42 18:17:26 -216.402768 1.4549 BFGS: 43 18:17:26 -216.545161 1.5641 BFGS: 44 18:17:27 -216.695500 1.5552 BFGS: 45 18:17:27 -216.943801 1.4383 BFGS: 46 18:17:27 -217.189446 1.2082 BFGS: 47 18:17:27 -217.387771 0.9390 BFGS: 48 18:17:27 -217.445433 0.9154 BFGS: 49 18:17:27 -217.452953 0.9372 BFGS: 50 18:17:27 -217.455426 0.9540 BFGS: 51 18:17:27 -217.456692 0.9798 BFGS: 52 18:17:27 -217.456824 0.9828 BFGS: 53 18:17:28 -217.459672 1.0124 BFGS: 54 18:17:28 -217.467856 1.0623 BFGS: 55 18:17:28 -217.487832 1.1401 BFGS: 56 18:17:28 -217.539432 1.2604 BFGS: 57 18:17:29 -217.680870 1.4515 BFGS: 58 18:17:29 -217.858280 1.5619 BFGS: 59 18:17:29 -218.050863 1.6014 BFGS: 60 18:17:29 -218.248612 1.5794 BFGS: 61 18:17:29 -218.442686 1.4955 BFGS: 62 18:17:29 -218.624492 1.3443 BFGS: 63 18:17:29 -218.922766 2.7549 BFGS: 64 18:17:29 -220.475409 5.7185 BFGS: 65 18:17:29 -222.999100 6.6758 BFGS: 66 18:17:30 -225.467325 5.1165 BFGS: 67 18:17:30 -227.134339 1.9251 BFGS: 68 18:17:30 -227.639283 1.0214 BFGS: 69 18:17:30 -227.704622 0.9129 BFGS: 70 18:17:30 -227.869292 0.5910 BFGS: 71 18:17:30 -227.949243 0.3263 BFGS: 72 18:17:30 -227.991323 0.4347 BFGS: 73 18:17:30 -227.999785 0.4034 BFGS: 74 18:17:30 -228.001497 0.3864 BFGS: 75 18:17:31 -228.002042 0.3734 BFGS: 76 18:17:31 -228.002233 0.3626 BFGS: 77 18:17:31 -228.002254 0.3621 BFGS: 78 18:17:31 -228.002729 0.3564 BFGS: 79 18:17:31 -228.003515 0.3511 BFGS: 80 18:17:31 -228.006017 0.3407 BFGS: 81 18:17:31 -228.012084 0.3245 BFGS: 82 18:17:31 -228.028171 0.3572 BFGS: 83 18:17:31 -228.063379 0.5714 BFGS: 84 18:17:31 -228.103330 0.6976 BFGS: 85 18:17:31 -228.148226 0.7715 BFGS: 86 18:17:31 -228.196739 0.8108 BFGS: 87 18:17:31 -228.247639 0.8252 BFGS: 88 18:17:31 -228.299846 0.8205 BFGS: 89 18:17:31 -228.352387 0.8005 BFGS: 90 18:17:31 -228.404372 0.7683 BFGS: 91 18:17:32 -228.454993 0.7262 BFGS: 92 18:17:32 -228.503528 0.6759 BFGS: 93 18:17:32 -228.549336 0.6189 BFGS: 94 18:17:32 -228.591845 0.5561 BFGS: 95 18:17:32 -228.630536 0.4884 BFGS: 96 18:17:32 -228.664921 0.4164 BFGS: 97 18:17:32 -228.694528 0.3406 BFGS: 98 18:17:32 -228.718866 0.2614 BFGS: 99 18:17:32 -228.737390 0.1788 BFGS: 100 18:17:32 -228.749422 0.0931 BFGS: 101 18:17:32 -228.753869 0.0166 BFGS: 102 18:17:32 -228.753990 0.0120 BFGS: 103 18:17:32 -228.754052 0.0063 BFGS: 104 18:17:32 -228.754056 0.0031 BFGS: 105 18:17:32 -228.754057 0.0002 BFGS: 106 18:17:32 -228.754057 0.0001 BFGS: 107 18:17:32 -228.754057 0.0000 BFGS: 108 18:17:32 -228.754057 0.0000 BFGS: 109 18:17:33 -228.754057 0.0000 BFGS: 110 18:17:33 -228.754057 0.0000 BFGS: 111 18:17:33 -228.754057 0.0000 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