element(s): ['Li', 'Si'] AFLOW prototype label: A2B_hR6_166_2c_c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3472231', '4.2484594', '0.64445444', '0.20442839', '0.93799989'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Si'] representative atom coordinates = [[0. 0. 0.14445444] [0. 0. 0.70442839] [0. 0. 0.43799989]] spacegroup = 166 cell = [[4.3472, 0, 0], [-2.1736, 3.7647856353317, 0], [0, 0, 18.469]] ========================================= Step Time Energy fmax BFGS: 0 10:32:00 -132.407174 10.436257 BFGS: 1 10:32:01 -134.098833 10.513758 BFGS: 2 10:32:02 -135.704850 10.584345 BFGS: 3 10:32:02 -137.282415 10.643112 BFGS: 4 10:32:03 -138.846832 10.698257 BFGS: 5 10:32:04 -140.404845 10.749008 BFGS: 6 10:32:05 -141.957463 10.798438 BFGS: 7 10:32:05 -143.504894 10.835773 BFGS: 8 10:32:06 -145.046221 10.866772 BFGS: 9 10:32:07 -146.581121 10.891062 BFGS: 10 10:32:08 -148.109323 10.908256 BFGS: 11 10:32:09 -149.630664 10.917953 BFGS: 12 10:32:10 -151.145108 10.919734 BFGS: 13 10:32:11 -152.652733 10.913162 BFGS: 14 10:32:12 -154.154672 10.900508 BFGS: 15 10:32:12 -155.651619 10.875782 BFGS: 16 10:32:13 -157.142199 10.841275 BFGS: 17 10:32:14 -158.627264 10.798262 BFGS: 18 10:32:15 -160.107752 10.742669 BFGS: 19 10:32:16 -161.582515 10.675611 BFGS: 20 10:32:16 -163.051929 10.598031 BFGS: 21 10:32:17 -164.516136 10.506087 BFGS: 22 10:32:18 -165.976160 10.414535 BFGS: 23 10:32:19 -167.430063 10.306799 BFGS: 24 10:32:19 -168.877226 10.194567 BFGS: 25 10:32:20 -170.317445 10.045174 BFGS: 26 10:32:21 -171.735046 9.881025 BFGS: 27 10:32:22 -173.121119 9.714391 BFGS: 28 10:32:24 -174.476377 9.522061 BFGS: 29 10:32:25 -175.797185 9.315796 BFGS: 30 10:32:26 -177.083196 9.095996 BFGS: 31 10:32:26 -178.331285 9.187665 BFGS: 32 10:32:27 -179.542380 9.401734 BFGS: 33 10:32:28 -180.717223 9.594441 BFGS: 34 10:32:29 -181.856664 9.764022 BFGS: 35 10:32:30 -182.961094 9.909387 BFGS: 36 10:32:31 -184.027399 10.028330 BFGS: 37 10:32:32 -185.055023 10.119509 BFGS: 38 10:32:33 -186.042937 10.181133 BFGS: 39 10:32:34 -186.990910 10.213333 BFGS: 40 10:32:34 -187.897148 10.210739 BFGS: 41 10:32:35 -188.761569 10.160911 BFGS: 42 10:32:36 -189.580028 10.091313 BFGS: 43 10:32:37 -190.351817 9.972757 BFGS: 44 10:32:38 -191.076166 9.808761 BFGS: 45 10:32:39 -191.751236 9.594967 BFGS: 46 10:32:40 -192.375003 9.326629 BFGS: 47 10:32:41 -192.945261 8.998029 BFGS: 48 10:32:42 -193.460129 8.599670 BFGS: 49 10:32:43 -193.918052 8.125823 BFGS: 50 10:32:45 -194.315372 7.570144 BFGS: 51 10:32:46 -194.649587 6.909709 BFGS: 52 10:32:47 -194.918260 6.111002 BFGS: 53 10:32:48 -195.122046 5.121115 BFGS: 54 10:32:49 -195.268927 3.789113 BFGS: 55 10:32:50 -195.364410 2.723266 BFGS: 56 10:32:51 -195.525203 1.592528 BFGS: 57 10:32:52 -195.644617 0.687039 BFGS: 58 10:32:53 -195.675208 0.253209 BFGS: 59 10:32:55 -195.677990 0.110787 BFGS: 60 10:32:56 -195.678223 0.050737 BFGS: 61 10:32:57 -195.678277 0.038161 BFGS: 62 10:32:58 -195.678360 0.019933 BFGS: 63 10:32:59 -195.678404 0.019132 BFGS: 64 10:33:00 -195.678416 0.006022 BFGS: 65 10:33:01 -195.678416 0.000655 BFGS: 66 10:33:02 -195.678416 0.000029 BFGS: 67 10:33:03 -195.678416 0.000001 BFGS: 68 10:33:04 -195.678416 0.000000 BFGS: 69 10:33:05 -195.678416 0.000000 Minimization converged after 69 steps. Maximum force component: 3.6859045521755918e-09 eV/Angstrom Maximum stress component: 1.3403051887850304e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.33959961e-01] [0.00000000e+00 1.00000000e+00 8.66040039e-01] [6.66666667e-01 3.33333333e-01 4.67293294e-01] [6.66666667e-01 3.33333333e-01 1.99373372e-01] [3.33333333e-01 6.66666667e-01 8.00626628e-01] [3.33333333e-01 6.66666667e-01 5.32706706e-01] [0.00000000e+00 1.00000000e+00 7.12036616e-01] [0.00000000e+00 0.00000000e+00 2.87963384e-01] [6.66666667e-01 3.33333333e-01 4.53699496e-02] [6.66666667e-01 3.33333333e-01 6.21296717e-01] [3.33333333e-01 6.66666667e-01 3.78703283e-01] [3.33333333e-01 6.66666667e-01 9.54630050e-01] [0.00000000e+00 0.00000000e+00 4.32142833e-01] [0.00000000e+00 5.16658965e-17 5.67857167e-01] [6.66666667e-01 3.33333333e-01 7.65476167e-01] [6.66666667e-01 3.33333333e-01 9.01190500e-01] [3.33333333e-01 6.66666667e-01 9.88095000e-02] [3.33333333e-01 6.66666667e-01 2.34523833e-01]] cellpar = Cell([[3.7934192323484632, -1.311136149231791e-16, -4.2971675862291175e-16], [-1.8967096161742318, 3.2851974224182263, -2.3204140842347886e-15], [-1.861199638592302e-15, -1.2284310738918198e-14, 15.831006310434839]]) forces = [[-4.33337084e-25 -2.86013557e-24 3.68590455e-09] [ 4.33340160e-25 2.86013456e-24 -3.68590455e-09] [-4.33339079e-25 -2.86013499e-24 3.68590455e-09] [ 4.33342736e-25 2.86013269e-24 -3.68590455e-09] [-4.33340741e-25 -2.86013499e-24 3.68590455e-09] [ 4.33340741e-25 2.86013499e-24 -3.68590455e-09] [-7.37742176e-26 -4.86927208e-25 6.27511433e-10] [ 7.37741344e-26 4.86927064e-25 -6.27511433e-10] [-7.37747163e-26 -4.86927064e-25 6.27511433e-10] [ 7.37751319e-26 4.86926777e-25 -6.27511433e-10] [-7.37743007e-26 -4.86926489e-25 6.27511433e-10] [ 7.37756307e-26 4.86926489e-25 -6.27511433e-10] [ 6.31184483e-26 4.16583075e-25 -5.36856418e-10] [-6.31183236e-26 -4.16585379e-25 5.36856418e-10] [ 6.31184483e-26 4.16583075e-25 -5.36856418e-10] [-6.31189471e-26 -4.16582212e-25 5.36856418e-10] [ 6.31166196e-26 4.16584803e-25 -5.36856418e-10] [-6.31189471e-26 -4.16581924e-25 5.36856418e-10]] stress = [-7.76031341e-11 -7.76031341e-11 1.34030519e-10 1.18954274e-25 -1.25120650e-25 -1.49829544e-25] energy per atom = -10.871023129739568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0