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 16:20:22 -137.523656 14.376017 BFGS: 1 16:20:22 -140.453046 14.091306 BFGS: 2 16:20:23 -143.164800 13.785071 BFGS: 3 16:20:23 -145.637500 13.504466 BFGS: 4 16:20:23 -148.105234 13.205033 BFGS: 5 16:20:23 -150.571074 12.871295 BFGS: 6 16:20:23 -153.026188 12.511212 BFGS: 7 16:20:23 -155.454347 12.131088 BFGS: 8 16:20:23 -157.846256 11.732987 BFGS: 9 16:20:23 -160.198834 11.318849 BFGS: 10 16:20:23 -162.509858 10.892247 BFGS: 11 16:20:23 -164.773020 10.456146 BFGS: 12 16:20:23 -166.979120 10.011629 BFGS: 13 16:20:23 -169.119183 9.558561 BFGS: 14 16:20:23 -171.184848 9.096163 BFGS: 15 16:20:23 -173.167790 8.623094 BFGS: 16 16:20:23 -175.059845 8.137586 BFGS: 17 16:20:23 -176.853359 7.637513 BFGS: 18 16:20:23 -178.541617 7.120366 BFGS: 19 16:20:23 -180.119469 6.583076 BFGS: 20 16:20:23 -181.584158 6.021694 BFGS: 21 16:20:23 -182.936459 5.430831 BFGS: 22 16:20:23 -184.182234 4.802844 BFGS: 23 16:20:23 -185.331802 4.150011 BFGS: 24 16:20:24 -186.305375 3.747555 BFGS: 25 16:20:24 -187.044969 4.175609 BFGS: 26 16:20:24 -187.381057 5.223949 BFGS: 27 16:20:24 -187.747147 5.622189 BFGS: 28 16:20:24 -188.285686 6.202707 BFGS: 29 16:20:24 -189.532278 6.874772 BFGS: 30 16:20:24 -191.450277 7.419381 BFGS: 31 16:20:24 -195.600642 7.509460 BFGS: 32 16:20:24 -199.939347 7.129951 BFGS: 33 16:20:24 -203.741834 6.416853 BFGS: 34 16:20:24 -207.041888 5.331051 BFGS: 35 16:20:24 -209.551228 4.076119 BFGS: 36 16:20:24 -211.452358 2.942735 BFGS: 37 16:20:24 -212.923195 2.058896 BFGS: 38 16:20:24 -214.110358 1.878100 BFGS: 39 16:20:24 -215.050007 1.478242 BFGS: 40 16:20:24 -215.576341 1.026279 BFGS: 41 16:20:24 -216.173238 1.188315 BFGS: 42 16:20:24 -216.402768 1.454850 BFGS: 43 16:20:25 -216.545161 1.564111 BFGS: 44 16:20:25 -216.695499 1.555186 BFGS: 45 16:20:25 -216.943801 1.438339 BFGS: 46 16:20:25 -217.189446 1.208200 BFGS: 47 16:20:25 -217.387771 0.938954 BFGS: 48 16:20:25 -217.445432 0.915372 BFGS: 49 16:20:25 -217.452953 0.937205 BFGS: 50 16:20:25 -217.455426 0.954037 BFGS: 51 16:20:26 -217.456692 0.979824 BFGS: 52 16:20:26 -217.456824 0.982790 BFGS: 53 16:20:26 -217.459672 1.012398 BFGS: 54 16:20:26 -217.467856 1.062349 BFGS: 55 16:20:26 -217.487832 1.140121 BFGS: 56 16:20:26 -217.539432 1.260417 BFGS: 57 16:20:26 -217.680870 1.451469 BFGS: 58 16:20:26 -217.858280 1.561909 BFGS: 59 16:20:26 -218.050863 1.601428 BFGS: 60 16:20:26 -218.248611 1.579358 BFGS: 61 16:20:26 -218.442686 1.495543 BFGS: 62 16:20:26 -218.624492 1.344270 BFGS: 63 16:20:26 -218.922765 2.754884 BFGS: 64 16:20:26 -220.475407 5.718453 BFGS: 65 16:20:26 -222.999098 6.675777 BFGS: 66 16:20:26 -225.467324 5.116456 BFGS: 67 16:20:26 -227.134338 1.925115 BFGS: 68 16:20:26 -227.639283 1.021364 BFGS: 69 16:20:26 -227.704622 0.912913 BFGS: 70 16:20:27 -227.869292 0.590967 BFGS: 71 16:20:27 -227.949243 0.326268 BFGS: 72 16:20:27 -227.991323 0.434746 BFGS: 73 16:20:27 -227.999785 0.403385 BFGS: 74 16:20:27 -228.001497 0.386368 BFGS: 75 16:20:27 -228.002042 0.373361 BFGS: 76 16:20:27 -228.002233 0.362576 BFGS: 77 16:20:27 -228.002254 0.362118 BFGS: 78 16:20:27 -228.002729 0.356412 BFGS: 79 16:20:27 -228.003515 0.351132 BFGS: 80 16:20:27 -228.006017 0.340718 BFGS: 81 16:20:27 -228.012084 0.324531 BFGS: 82 16:20:27 -228.028170 0.357157 BFGS: 83 16:20:28 -228.063378 0.571374 BFGS: 84 16:20:28 -228.103330 0.697593 BFGS: 85 16:20:28 -228.148225 0.771479 BFGS: 86 16:20:28 -228.196739 0.810861 BFGS: 87 16:20:28 -228.247639 0.825250 BFGS: 88 16:20:28 -228.299846 0.820471 BFGS: 89 16:20:28 -228.352387 0.800519 BFGS: 90 16:20:29 -228.404371 0.768352 BFGS: 91 16:20:29 -228.454992 0.726240 BFGS: 92 16:20:29 -228.503528 0.675954 BFGS: 93 16:20:29 -228.549336 0.618877 BFGS: 94 16:20:29 -228.591845 0.556082 BFGS: 95 16:20:30 -228.630535 0.488391 BFGS: 96 16:20:30 -228.664921 0.416425 BFGS: 97 16:20:30 -228.694528 0.340645 BFGS: 98 16:20:30 -228.718866 0.261380 BFGS: 99 16:20:31 -228.737390 0.178841 BFGS: 100 16:20:31 -228.749422 0.093116 BFGS: 101 16:20:32 -228.753869 0.016597 BFGS: 102 16:20:32 -228.753990 0.012014 BFGS: 103 16:20:32 -228.754052 0.006342 BFGS: 104 16:20:33 -228.754056 0.003075 BFGS: 105 16:20:33 -228.754057 0.000218 BFGS: 106 16:20:34 -228.754057 0.000128 BFGS: 107 16:20:34 -228.754057 0.000007 BFGS: 108 16:20:34 -228.754057 0.000002 BFGS: 109 16:20:35 -228.754057 0.000000 BFGS: 110 16:20:35 -228.754057 0.000000 BFGS: 111 16:20:35 -228.754057 0.000000 Minimization converged after 111 steps. Maximum force component: 1.8533638697822618e-09 eV/Angstrom Maximum stress component: 6.199343011774838e-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 = [[1.80312180e-33 1.79753461e-33 1.79708805e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.04765409e-01 1.04765409e-01 1.04765409e-01] [8.95234591e-01 8.95234591e-01 1.04765409e-01] [8.95234591e-01 1.04765409e-01 8.95234591e-01] [1.04765409e-01 8.95234591e-01 8.95234591e-01] [6.04765409e-01 6.04765409e-01 6.04765409e-01] [3.95234591e-01 3.95234591e-01 6.04765409e-01] [3.95234591e-01 6.04765409e-01 3.95234591e-01] [6.04765409e-01 3.95234591e-01 3.95234591e-01] [1.01936964e-01 1.01936964e-01 2.87374818e-01] [8.98063036e-01 8.98063036e-01 2.87374818e-01] [8.98063036e-01 1.01936964e-01 7.12625182e-01] [1.01936964e-01 8.98063036e-01 7.12625182e-01] [2.87374818e-01 1.01936964e-01 1.01936964e-01] [2.87374818e-01 8.98063036e-01 8.98063036e-01] [7.12625182e-01 8.98063036e-01 1.01936964e-01] [7.12625182e-01 1.01936964e-01 8.98063036e-01] [1.01936964e-01 2.87374818e-01 1.01936964e-01] [8.98063036e-01 2.87374818e-01 8.98063036e-01] [1.01936964e-01 7.12625182e-01 8.98063036e-01] [8.98063036e-01 7.12625182e-01 1.01936964e-01] [6.01936964e-01 6.01936964e-01 7.87374818e-01] [3.98063036e-01 3.98063036e-01 7.87374818e-01] [3.98063036e-01 6.01936964e-01 2.12625182e-01] [6.01936964e-01 3.98063036e-01 2.12625182e-01] [7.87374818e-01 6.01936964e-01 6.01936964e-01] [7.87374818e-01 3.98063036e-01 3.98063036e-01] [2.12625182e-01 3.98063036e-01 6.01936964e-01] [2.12625182e-01 6.01936964e-01 3.98063036e-01] [6.01936964e-01 7.87374818e-01 6.01936964e-01] [3.98063036e-01 7.87374818e-01 3.98063036e-01] [6.01936964e-01 2.12625182e-01 3.98063036e-01] [3.98063036e-01 2.12625182e-01 6.01936964e-01] [5.29735655e-01 8.72438155e-01 7.43755892e-01] [4.70264345e-01 1.27561845e-01 7.43755892e-01] [4.70264345e-01 8.72438155e-01 2.56244108e-01] [5.29735655e-01 1.27561845e-01 2.56244108e-01] [7.43755892e-01 5.29735655e-01 8.72438155e-01] [7.43755892e-01 4.70264345e-01 1.27561845e-01] [2.56244108e-01 4.70264345e-01 8.72438155e-01] [2.56244108e-01 5.29735655e-01 1.27561845e-01] [8.72438155e-01 7.43755892e-01 5.29735655e-01] [1.27561845e-01 7.43755892e-01 4.70264345e-01] [8.72438155e-01 2.56244108e-01 4.70264345e-01] [1.27561845e-01 2.56244108e-01 5.29735655e-01] [8.72438155e-01 5.29735655e-01 7.43755892e-01] [1.27561845e-01 4.70264345e-01 7.43755892e-01] [8.72438155e-01 4.70264345e-01 2.56244108e-01] [1.27561845e-01 5.29735655e-01 2.56244108e-01] [5.29735655e-01 7.43755892e-01 8.72438155e-01] [4.70264345e-01 7.43755892e-01 1.27561845e-01] [4.70264345e-01 2.56244108e-01 8.72438155e-01] [5.29735655e-01 2.56244108e-01 1.27561845e-01] [7.43755892e-01 8.72438155e-01 5.29735655e-01] [7.43755892e-01 1.27561845e-01 4.70264345e-01] [2.56244108e-01 8.72438155e-01 4.70264345e-01] [2.56244108e-01 1.27561845e-01 5.29735655e-01] [2.97356551e-02 3.72438155e-01 2.43755892e-01] [9.70264345e-01 6.27561845e-01 2.43755892e-01] [9.70264345e-01 3.72438155e-01 7.56244108e-01] [2.97356551e-02 6.27561845e-01 7.56244108e-01] [2.43755892e-01 2.97356551e-02 3.72438155e-01] [2.43755892e-01 9.70264345e-01 6.27561845e-01] [7.56244108e-01 9.70264345e-01 3.72438155e-01] [7.56244108e-01 2.97356551e-02 6.27561845e-01] [3.72438155e-01 2.43755892e-01 2.97356551e-02] [6.27561845e-01 2.43755892e-01 9.70264345e-01] [3.72438155e-01 7.56244108e-01 9.70264345e-01] [6.27561845e-01 7.56244108e-01 2.97356551e-02] [3.72438155e-01 2.97356551e-02 2.43755892e-01] [6.27561845e-01 9.70264345e-01 2.43755892e-01] [3.72438155e-01 9.70264345e-01 7.56244108e-01] [6.27561845e-01 2.97356551e-02 7.56244108e-01] [2.97356551e-02 2.43755892e-01 3.72438155e-01] [9.70264345e-01 2.43755892e-01 6.27561845e-01] [9.70264345e-01 7.56244108e-01 3.72438155e-01] [2.97356551e-02 7.56244108e-01 6.27561845e-01] [2.43755892e-01 3.72438155e-01 2.97356551e-02] [2.43755892e-01 6.27561845e-01 9.70264345e-01] [7.56244108e-01 3.72438155e-01 9.70264345e-01] [7.56244108e-01 6.27561845e-01 2.97356551e-02]] cellpar = Cell([[12.347119071838568, -2.0700071718072328e-32, 7.322973176036948e-33], [-3.6672399394341115e-32, 12.347119071838568, -7.612433217403883e-19], [-7.401477304026523e-33, -7.612433217401907e-19, 12.347119071838568]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.34838543e-09 -1.34838543e-09 -1.34838543e-09] [ 1.34838543e-09 1.34838543e-09 -1.34838543e-09] [ 1.34838543e-09 -1.34838543e-09 1.34838543e-09] [-1.34838543e-09 1.34838543e-09 1.34838543e-09] [-1.34838543e-09 -1.34838543e-09 -1.34838543e-09] [ 1.34838543e-09 1.34838543e-09 -1.34838543e-09] [ 1.34838543e-09 -1.34838543e-09 1.34838543e-09] [-1.34838543e-09 1.34838543e-09 1.34838543e-09] [ 5.00159560e-10 5.00159560e-10 1.32166610e-09] [-5.00159560e-10 -5.00159560e-10 1.32166610e-09] [-5.00159560e-10 5.00159560e-10 -1.32166610e-09] [ 5.00159560e-10 -5.00159560e-10 -1.32166610e-09] [ 1.32166610e-09 5.00159560e-10 5.00159560e-10] [ 1.32166610e-09 -5.00159560e-10 -5.00159560e-10] [-1.32166610e-09 -5.00159560e-10 5.00159560e-10] [-1.32166610e-09 5.00159560e-10 -5.00159560e-10] [ 5.00159560e-10 1.32166610e-09 5.00159560e-10] [-5.00159560e-10 1.32166610e-09 -5.00159560e-10] [ 5.00159560e-10 -1.32166610e-09 -5.00159560e-10] [-5.00159560e-10 -1.32166610e-09 5.00159560e-10] [ 5.00159560e-10 5.00159560e-10 1.32166610e-09] [-5.00159560e-10 -5.00159560e-10 1.32166610e-09] [-5.00159560e-10 5.00159560e-10 -1.32166610e-09] [ 5.00159560e-10 -5.00159560e-10 -1.32166610e-09] [ 1.32166610e-09 5.00159560e-10 5.00159560e-10] [ 1.32166610e-09 -5.00159560e-10 -5.00159560e-10] [-1.32166610e-09 -5.00159560e-10 5.00159560e-10] [-1.32166610e-09 5.00159560e-10 -5.00159560e-10] [ 5.00159560e-10 1.32166610e-09 5.00159560e-10] [-5.00159560e-10 1.32166610e-09 -5.00159560e-10] [ 5.00159560e-10 -1.32166610e-09 -5.00159560e-10] [-5.00159560e-10 -1.32166610e-09 5.00159560e-10] [ 2.36990908e-10 -1.85336387e-09 9.83874866e-10] [-2.36990908e-10 1.85336387e-09 9.83874866e-10] [-2.36990908e-10 -1.85336387e-09 -9.83874866e-10] [ 2.36990908e-10 1.85336387e-09 -9.83874866e-10] [ 9.83874866e-10 2.36990908e-10 -1.85336387e-09] [ 9.83874866e-10 -2.36990908e-10 1.85336387e-09] [-9.83874866e-10 -2.36990908e-10 -1.85336387e-09] [-9.83874866e-10 2.36990908e-10 1.85336387e-09] [-1.85336387e-09 9.83874866e-10 2.36990908e-10] [ 1.85336387e-09 9.83874866e-10 -2.36990908e-10] [-1.85336387e-09 -9.83874866e-10 -2.36990908e-10] [ 1.85336387e-09 -9.83874866e-10 2.36990908e-10] [-1.85336387e-09 2.36990908e-10 9.83874866e-10] [ 1.85336387e-09 -2.36990908e-10 9.83874866e-10] [-1.85336387e-09 -2.36990908e-10 -9.83874866e-10] [ 1.85336387e-09 2.36990908e-10 -9.83874866e-10] [ 2.36990908e-10 9.83874866e-10 -1.85336387e-09] [-2.36990908e-10 9.83874866e-10 1.85336387e-09] [-2.36990908e-10 -9.83874866e-10 -1.85336387e-09] [ 2.36990908e-10 -9.83874866e-10 1.85336387e-09] [ 9.83874866e-10 -1.85336387e-09 2.36990908e-10] [ 9.83874866e-10 1.85336387e-09 -2.36990908e-10] [-9.83874866e-10 -1.85336387e-09 -2.36990908e-10] [-9.83874866e-10 1.85336387e-09 2.36990908e-10] [ 2.36990908e-10 -1.85336387e-09 9.83874866e-10] [-2.36990908e-10 1.85336387e-09 9.83874866e-10] [-2.36990908e-10 -1.85336387e-09 -9.83874866e-10] [ 2.36990908e-10 1.85336387e-09 -9.83874866e-10] [ 9.83874866e-10 2.36990908e-10 -1.85336387e-09] [ 9.83874866e-10 -2.36990908e-10 1.85336387e-09] [-9.83874866e-10 -2.36990908e-10 -1.85336387e-09] [-9.83874866e-10 2.36990908e-10 1.85336387e-09] [-1.85336387e-09 9.83874866e-10 2.36990908e-10] [ 1.85336387e-09 9.83874866e-10 -2.36990908e-10] [-1.85336387e-09 -9.83874866e-10 -2.36990908e-10] [ 1.85336387e-09 -9.83874866e-10 2.36990908e-10] [-1.85336387e-09 2.36990908e-10 9.83874866e-10] [ 1.85336387e-09 -2.36990908e-10 9.83874866e-10] [-1.85336387e-09 -2.36990908e-10 -9.83874866e-10] [ 1.85336387e-09 2.36990908e-10 -9.83874866e-10] [ 2.36990908e-10 9.83874866e-10 -1.85336387e-09] [-2.36990908e-10 9.83874866e-10 1.85336387e-09] [-2.36990908e-10 -9.83874866e-10 -1.85336387e-09] [ 2.36990908e-10 -9.83874866e-10 1.85336387e-09] [ 9.83874866e-10 -1.85336387e-09 2.36990908e-10] [ 9.83874866e-10 1.85336387e-09 -2.36990908e-10] [-9.83874866e-10 -1.85336387e-09 -2.36990908e-10] [-9.83874866e-10 1.85336387e-09 2.36990908e-10]] stress = [ 6.19934301e-11 6.19934301e-11 6.19934301e-11 -3.48570247e-29 1.72483639e-33 -1.10563848e-51] energy per atom = -2.7896836267162013 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0