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 21:01:22 -132.407174 10.4363 BFGS: 1 21:01:22 -134.098833 10.5138 BFGS: 2 21:01:22 -135.704850 10.5843 BFGS: 3 21:01:22 -137.282415 10.6431 BFGS: 4 21:01:22 -138.846832 10.6983 BFGS: 5 21:01:22 -140.404845 10.7490 BFGS: 6 21:01:22 -141.957463 10.7984 BFGS: 7 21:01:22 -143.504894 10.8358 BFGS: 8 21:01:22 -145.046221 10.8668 BFGS: 9 21:01:22 -146.581121 10.8911 BFGS: 10 21:01:22 -148.109323 10.9083 BFGS: 11 21:01:22 -149.630664 10.9180 BFGS: 12 21:01:22 -151.145108 10.9197 BFGS: 13 21:01:22 -152.652733 10.9132 BFGS: 14 21:01:22 -154.154672 10.9005 BFGS: 15 21:01:22 -155.651619 10.8758 BFGS: 16 21:01:22 -157.142199 10.8413 BFGS: 17 21:01:22 -158.627264 10.7983 BFGS: 18 21:01:22 -160.107752 10.7427 BFGS: 19 21:01:22 -161.582515 10.6756 BFGS: 20 21:01:22 -163.051929 10.5980 BFGS: 21 21:01:22 -164.516136 10.5061 BFGS: 22 21:01:22 -165.976160 10.4145 BFGS: 23 21:01:22 -167.430063 10.3068 BFGS: 24 21:01:22 -168.877226 10.1946 BFGS: 25 21:01:22 -170.317445 10.0452 BFGS: 26 21:01:22 -171.735046 9.8810 BFGS: 27 21:01:22 -173.121119 9.7144 BFGS: 28 21:01:22 -174.476377 9.5221 BFGS: 29 21:01:22 -175.797185 9.3158 BFGS: 30 21:01:22 -177.083196 9.0960 BFGS: 31 21:01:22 -178.331285 9.1877 BFGS: 32 21:01:22 -179.542380 9.4017 BFGS: 33 21:01:22 -180.717223 9.5944 BFGS: 34 21:01:22 -181.856664 9.7640 BFGS: 35 21:01:22 -182.961094 9.9094 BFGS: 36 21:01:22 -184.027399 10.0283 BFGS: 37 21:01:22 -185.055023 10.1195 BFGS: 38 21:01:22 -186.042937 10.1811 BFGS: 39 21:01:23 -186.990910 10.2133 BFGS: 40 21:01:23 -187.897148 10.2107 BFGS: 41 21:01:23 -188.761569 10.1609 BFGS: 42 21:01:23 -189.580028 10.0913 BFGS: 43 21:01:23 -190.351817 9.9728 BFGS: 44 21:01:23 -191.076166 9.8088 BFGS: 45 21:01:23 -191.751236 9.5950 BFGS: 46 21:01:23 -192.375003 9.3266 BFGS: 47 21:01:23 -192.945261 8.9980 BFGS: 48 21:01:23 -193.460129 8.5997 BFGS: 49 21:01:23 -193.918052 8.1258 BFGS: 50 21:01:23 -194.315372 7.5701 BFGS: 51 21:01:23 -194.649587 6.9097 BFGS: 52 21:01:23 -194.918260 6.1110 BFGS: 53 21:01:23 -195.122046 5.1211 BFGS: 54 21:01:23 -195.268927 3.7891 BFGS: 55 21:01:23 -195.364410 2.7233 BFGS: 56 21:01:23 -195.525203 1.5925 BFGS: 57 21:01:23 -195.644617 0.6870 BFGS: 58 21:01:23 -195.675208 0.2532 BFGS: 59 21:01:23 -195.677990 0.1108 BFGS: 60 21:01:23 -195.678223 0.0507 BFGS: 61 21:01:23 -195.678277 0.0382 BFGS: 62 21:01:23 -195.678360 0.0199 BFGS: 63 21:01:23 -195.678404 0.0191 BFGS: 64 21:01:23 -195.678416 0.0060 BFGS: 65 21:01:23 -195.678416 0.0007 BFGS: 66 21:01:23 -195.678416 0.0000 BFGS: 67 21:01:23 -195.678416 0.0000 BFGS: 68 21:01:23 -195.678416 0.0000 BFGS: 69 21:01:23 -195.678416 0.0000 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