element(s): ['Cu', 'Ti'] AFLOW prototype label: A4B_oP20_62_4c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5591', '0.95852252', '2.8475357', '0.84470238', '0.0036219234', '0.85097181', '0.79952987', '0.81730548', '0.39421691', '0.82568956', '0.20234725', '0.85112471', '0.59621782'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Ti'] representative atom coordinates = [[0.84470238 0.25 0.00362192] [0.85097181 0.25 0.79952987] [0.81730548 0.25 0.39421691] [0.82568956 0.25 0.20234725] [0.85112471 0.25 0.59621782]] spacegroup = 62 cell = [[4.5591, 0, 0], [0, 4.37, 0], [0, 0, 12.9822]] ========================================= Step Time Energy fmax BFGS: 0 15:44:23 -274.457123 15.497092 BFGS: 1 15:44:23 -277.028316 14.184586 BFGS: 2 15:44:23 -278.615464 12.788750 BFGS: 3 15:44:23 -279.930728 11.535823 BFGS: 4 15:44:23 -281.078208 10.423716 BFGS: 5 15:44:23 -282.137401 9.312181 BFGS: 6 15:44:23 -283.046115 8.310133 BFGS: 7 15:44:23 -283.834692 7.382292 BFGS: 8 15:44:23 -284.526497 6.553141 BFGS: 9 15:44:23 -285.115880 5.721131 BFGS: 10 15:44:23 -285.624710 4.997319 BFGS: 11 15:44:23 -286.054374 4.285225 BFGS: 12 15:44:23 -286.416305 3.642418 BFGS: 13 15:44:23 -286.716231 3.046274 BFGS: 14 15:44:23 -286.961523 2.485146 BFGS: 15 15:44:23 -287.158348 1.967124 BFGS: 16 15:44:23 -287.312297 1.488967 BFGS: 17 15:44:24 -287.429003 1.054196 BFGS: 18 15:44:24 -287.513345 0.817783 BFGS: 19 15:44:24 -287.570320 0.831048 BFGS: 20 15:44:24 -287.604835 0.779523 BFGS: 21 15:44:24 -287.622264 0.628039 BFGS: 22 15:44:24 -287.632686 0.469579 BFGS: 23 15:44:24 -287.644523 0.291464 BFGS: 24 15:44:24 -287.648194 0.110635 BFGS: 25 15:44:24 -287.648887 0.075882 BFGS: 26 15:44:24 -287.649120 0.078588 BFGS: 27 15:44:24 -287.649631 0.065364 BFGS: 28 15:44:24 -287.650143 0.031765 BFGS: 29 15:44:24 -287.650378 0.020298 BFGS: 30 15:44:24 -287.650429 0.009647 BFGS: 31 15:44:24 -287.650445 0.008100 BFGS: 32 15:44:24 -287.650460 0.004781 BFGS: 33 15:44:24 -287.650469 0.003210 BFGS: 34 15:44:24 -287.650471 0.001065 BFGS: 35 15:44:24 -287.650471 0.000103 BFGS: 36 15:44:24 -287.650471 0.000031 BFGS: 37 15:44:24 -287.650471 0.000014 BFGS: 38 15:44:24 -287.650471 0.000003 BFGS: 39 15:44:24 -287.650471 0.000001 BFGS: 40 15:44:24 -287.650471 0.000000 BFGS: 41 15:44:24 -287.650471 0.000000 BFGS: 42 15:44:24 -287.650471 0.000000 BFGS: 43 15:44:24 -287.650471 0.000000 Minimization converged after 43 steps. Maximum force component: 4.13360736676964e-09 eV/Angstrom Maximum stress component: 2.878217047621458e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.85297487 0.25 0.9988436 ] [0.64702513 0.75 0.4988436 ] [0.14702513 0.75 0.0011564 ] [0.35297487 0.25 0.5011564 ] [0.85917258 0.25 0.79965614] [0.64082742 0.75 0.29965614] [0.14082742 0.75 0.20034386] [0.35917258 0.25 0.70034386] [0.79084638 0.25 0.39310467] [0.70915362 0.75 0.89310467] [0.20915362 0.75 0.60689533] [0.29084638 0.25 0.10689533] [0.82739742 0.25 0.20576583] [0.67260258 0.75 0.70576583] [0.17260258 0.75 0.79423417] [0.32739742 0.25 0.29423417] [0.85778552 0.25 0.59738666] [0.64221448 0.75 0.09738666] [0.14221448 0.75 0.40261334] [0.35778552 0.25 0.90261334]] cellpar = Cell([[4.8028013866211765, -6.35546057831278e-36, 0.0], [4.7211490014559266e-36, 4.331512325130612, 0.0], [0.0, 0.0, 13.502294332849702]]) forces = [[-4.13360737e-09 -1.60170034e-31 1.82616502e-09] [ 4.13360737e-09 -5.46992818e-45 1.82616502e-09] [ 4.13360737e-09 -5.46992818e-45 -1.82616502e-09] [-4.13360737e-09 2.13560046e-31 -1.82616502e-09] [ 1.16343743e-10 5.33900115e-32 3.38267242e-10] [-1.16343743e-10 1.53955579e-46 3.38267242e-10] [-1.16343743e-10 -2.66950057e-32 -3.38267242e-10] [ 1.16343743e-10 -2.66950057e-32 -3.38267242e-10] [ 1.50011614e-09 -1.98507668e-45 3.35464807e-09] [-1.50011614e-09 1.33475029e-32 3.35464807e-09] [-1.50011614e-09 1.98507668e-45 -3.35464807e-09] [ 1.50011614e-09 -1.98507668e-45 -3.35464807e-09] [-9.30157402e-10 1.23086054e-45 6.33308939e-10] [ 9.30157402e-10 1.06780023e-31 6.33308939e-10] [ 9.30157402e-10 1.33475029e-31 -6.33308939e-10] [-9.30157402e-10 1.23086054e-45 -6.33308939e-10] [ 3.34272302e-09 -8.54240183e-31 -2.55983513e-09] [-3.34272302e-09 4.27120092e-31 -2.55983513e-09] [-3.34272302e-09 4.27120092e-31 2.55983513e-09] [ 3.34272302e-09 -4.27120092e-31 2.55983513e-09]] stress = [-2.87821705e-11 9.24562812e-12 -2.45794248e-11 0.00000000e+00 0.00000000e+00 3.95678536e-47] energy per atom = -14.382523550114238 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0