element(s): ['Na'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.463', '1.4525207'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.463, 0, 0], [-2.2315, 3.8650713770899, 0], [0, 0, 6.4826]] ========================================= Step Time Energy fmax BFGS: 0 16:13:51 -3.088214 1.060972 BFGS: 1 16:13:51 -3.120902 1.030639 BFGS: 2 16:13:51 -3.221509 0.938954 BFGS: 3 16:13:51 -3.311730 0.851212 BFGS: 4 16:13:51 -3.392266 0.771520 BFGS: 5 16:13:51 -3.464104 0.699273 BFGS: 6 16:13:51 -3.527657 0.630100 BFGS: 7 16:13:51 -3.583649 0.565204 BFGS: 8 16:13:51 -3.632379 0.503913 BFGS: 9 16:13:51 -3.674277 0.445239 BFGS: 10 16:13:51 -3.709997 0.392745 BFGS: 11 16:13:51 -3.740015 0.342848 BFGS: 12 16:13:51 -3.764708 0.299423 BFGS: 13 16:13:51 -3.784587 0.255596 BFGS: 14 16:13:51 -3.800055 0.216981 BFGS: 15 16:13:51 -3.811474 0.181276 BFGS: 16 16:13:51 -3.819147 0.147449 BFGS: 17 16:13:51 -3.823609 0.115985 BFGS: 18 16:13:51 -3.825159 0.087714 BFGS: 19 16:13:51 -3.825469 0.085753 BFGS: 20 16:13:51 -3.829454 0.087913 BFGS: 21 16:13:51 -3.833967 0.098847 BFGS: 22 16:13:51 -3.838887 0.108315 BFGS: 23 16:13:51 -3.844226 0.115803 BFGS: 24 16:13:51 -3.849778 0.123859 BFGS: 25 16:13:51 -3.855513 0.131616 BFGS: 26 16:13:51 -3.864417 0.137996 BFGS: 27 16:13:51 -3.876656 0.137832 BFGS: 28 16:13:51 -3.888981 0.137511 BFGS: 29 16:13:51 -3.901325 0.138248 BFGS: 30 16:13:51 -3.914136 0.140548 BFGS: 31 16:13:51 -3.927954 0.140529 BFGS: 32 16:13:51 -3.941646 0.142763 BFGS: 33 16:13:51 -3.956143 0.142673 BFGS: 34 16:13:51 -3.970482 0.145273 BFGS: 35 16:13:51 -3.985682 0.145032 BFGS: 36 16:13:51 -4.000469 0.145640 BFGS: 37 16:13:51 -4.015369 0.146818 BFGS: 38 16:13:51 -4.030590 0.147201 BFGS: 39 16:13:51 -4.045793 0.148392 BFGS: 40 16:13:51 -4.061050 0.152875 BFGS: 41 16:13:51 -4.076443 0.159080 BFGS: 42 16:13:51 -4.092054 0.162646 BFGS: 43 16:13:51 -4.107472 0.165370 BFGS: 44 16:13:51 -4.122892 0.167395 BFGS: 45 16:13:52 -4.139564 0.172465 BFGS: 46 16:13:52 -4.153825 0.171537 BFGS: 47 16:13:52 -4.176942 0.185285 BFGS: 48 16:13:52 -4.193142 0.186729 BFGS: 49 16:13:52 -4.208931 0.188655 BFGS: 50 16:13:52 -4.223633 0.187019 BFGS: 51 16:13:52 -4.237994 0.184807 BFGS: 52 16:13:52 -4.252011 0.182084 BFGS: 53 16:13:52 -4.265657 0.178869 BFGS: 54 16:13:52 -4.278944 0.175983 BFGS: 55 16:13:52 -4.292292 0.172514 BFGS: 56 16:13:52 -4.304942 0.168980 BFGS: 57 16:13:52 -4.316915 0.163660 BFGS: 58 16:13:52 -4.328451 0.158059 BFGS: 59 16:13:52 -4.339474 0.152761 BFGS: 60 16:13:52 -4.349850 0.147130 BFGS: 61 16:13:52 -4.359688 0.140049 BFGS: 62 16:13:52 -4.369036 0.132819 BFGS: 63 16:13:52 -4.377813 0.126305 BFGS: 64 16:13:52 -4.385939 0.118237 BFGS: 65 16:13:52 -4.393501 0.110017 BFGS: 66 16:13:52 -4.400498 0.101490 BFGS: 67 16:13:52 -4.407272 0.094217 BFGS: 68 16:13:52 -4.413130 0.086212 BFGS: 69 16:13:52 -4.418428 0.077224 BFGS: 70 16:13:52 -4.422985 0.067810 BFGS: 71 16:13:52 -4.426897 0.057858 BFGS: 72 16:13:52 -4.430268 0.048607 BFGS: 73 16:13:52 -4.432909 0.038646 BFGS: 74 16:13:52 -4.434962 0.031167 BFGS: 75 16:13:52 -4.436383 0.020476 BFGS: 76 16:13:52 -4.437230 0.009967 BFGS: 77 16:13:52 -4.437489 0.000495 BFGS: 78 16:13:52 -4.437489 0.000129 BFGS: 79 16:13:52 -4.437489 0.000000 BFGS: 80 16:13:52 -4.437489 0.000000 Minimization converged after 80 steps. Maximum force component: 5.536571917647018e-32 eV/Angstrom Maximum stress component: 1.0247464716562576e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[3.850114952015727, -3.434866628981814e-17, -2.320855708688973e-36], [-1.9250574760078636, 3.3342973559359335, -2.6863391746211313e-36], [2.9501109705557573e-38, -6.676429032353121e-36, 12.58563273994033]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.16375538e-32 -4.10983880e-32 2.83438942e-68] [-5.53657192e-32 2.05491940e-32 9.66701559e-69]] stress = [ 2.32563833e-11 2.32563833e-11 -1.02474647e-10 8.32221149e-34 8.47911360e-35 7.25726658e-27] energy per atom = -1.1093722086188462 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0