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: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== 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 15:20:22 0.221521 3.9808 BFGS: 1 15:20:22 -0.206626 3.6243 BFGS: 2 15:20:22 -0.587294 3.3016 BFGS: 3 15:20:22 -0.925697 3.0065 BFGS: 4 15:20:22 -1.226261 2.7341 BFGS: 5 15:20:22 -1.492759 2.4805 BFGS: 6 15:20:22 -1.728448 2.2465 BFGS: 7 15:20:22 -1.936554 2.0214 BFGS: 8 15:20:22 -2.118882 1.8095 BFGS: 9 15:20:22 -2.277669 1.6096 BFGS: 10 15:20:22 -2.414919 1.4213 BFGS: 11 15:20:22 -2.532465 1.2444 BFGS: 12 15:20:23 -2.632003 1.0786 BFGS: 13 15:20:23 -2.715121 0.9240 BFGS: 14 15:20:23 -2.783320 0.7805 BFGS: 15 15:20:23 -2.838106 0.6651 BFGS: 16 15:20:23 -2.881457 0.5381 BFGS: 17 15:20:23 -2.913709 0.4233 BFGS: 18 15:20:23 -2.936673 0.3270 BFGS: 19 15:20:23 -2.951214 0.2334 BFGS: 20 15:20:23 -2.958394 0.1515 BFGS: 21 15:20:23 -2.960031 0.1099 BFGS: 22 15:20:23 -2.960759 0.1130 BFGS: 23 15:20:23 -2.964063 0.1442 BFGS: 24 15:20:23 -2.968774 0.1734 BFGS: 25 15:20:23 -2.974575 0.2002 BFGS: 26 15:20:23 -2.980974 0.2261 BFGS: 27 15:20:24 -2.990215 0.2497 BFGS: 28 15:20:24 -3.004152 0.2702 BFGS: 29 15:20:24 -3.023241 0.2876 BFGS: 30 15:20:24 -3.047040 0.3017 BFGS: 31 15:20:24 -3.074755 0.3127 BFGS: 32 15:20:24 -3.105495 0.3208 BFGS: 33 15:20:24 -3.138431 0.3263 BFGS: 34 15:20:24 -3.172883 0.3299 BFGS: 35 15:20:24 -3.208353 0.3322 BFGS: 36 15:20:24 -3.244509 0.3337 BFGS: 37 15:20:24 -3.281163 0.3348 BFGS: 38 15:20:24 -3.318222 0.3358 BFGS: 39 15:20:24 -3.355657 0.3368 BFGS: 40 15:20:24 -3.393469 0.3508 BFGS: 41 15:20:24 -3.431668 0.3719 BFGS: 42 15:20:24 -3.470261 0.3913 BFGS: 43 15:20:25 -3.509243 0.4091 BFGS: 44 15:20:25 -3.548595 0.4253 BFGS: 45 15:20:25 -3.588280 0.4399 BFGS: 46 15:20:25 -3.628243 0.4529 BFGS: 47 15:20:25 -3.668413 0.4643 BFGS: 48 15:20:25 -3.708706 0.4741 BFGS: 49 15:20:25 -3.749018 0.4821 BFGS: 50 15:20:25 -3.789235 0.4883 BFGS: 51 15:20:25 -3.829228 0.4926 BFGS: 52 15:20:25 -3.868852 0.4949 BFGS: 53 15:20:25 -3.908103 0.4953 BFGS: 54 15:20:25 -3.946872 0.4939 BFGS: 55 15:20:25 -3.985034 0.4907 BFGS: 56 15:20:25 -4.022455 0.4855 BFGS: 57 15:20:25 -4.058990 0.4785 BFGS: 58 15:20:26 -4.094493 0.4696 BFGS: 59 15:20:26 -4.128816 0.4587 BFGS: 60 15:20:26 -4.161816 0.4460 BFGS: 61 15:20:26 -4.193355 0.4314 BFGS: 62 15:20:26 -4.223304 0.4150 BFGS: 63 15:20:26 -4.251549 0.3969 BFGS: 64 15:20:26 -4.277990 0.3771 BFGS: 65 15:20:26 -4.302542 0.3557 BFGS: 66 15:20:26 -4.325143 0.3328 BFGS: 67 15:20:26 -4.345748 0.3087 BFGS: 68 15:20:26 -4.364332 0.2833 BFGS: 69 15:20:26 -4.380888 0.2569 BFGS: 70 15:20:26 -4.395429 0.2295 BFGS: 71 15:20:26 -4.408128 0.2069 BFGS: 72 15:20:26 -4.418938 0.1769 BFGS: 73 15:20:27 -4.427836 0.1467 BFGS: 74 15:20:27 -4.434880 0.1165 BFGS: 75 15:20:27 -4.440142 0.0862 BFGS: 76 15:20:27 -4.443704 0.0561 BFGS: 77 15:20:27 -4.445663 0.0260 BFGS: 78 15:20:27 -4.446157 0.0132 BFGS: 79 15:20:27 -4.446187 0.0086 BFGS: 80 15:20:27 -4.446207 0.0005 BFGS: 81 15:20:27 -4.446207 0.0001 BFGS: 82 15:20:27 -4.446207 0.0000 BFGS: 83 15:20:27 -4.446207 0.0000 BFGS: 84 15:20:27 -4.446207 0.0000 Minimization converged after 84 steps. Maximum force component: 6.391087431418113e-32 eV/Angstrom Maximum stress component: 7.376640384820433e-12 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([[3.8887995929031662, -2.2496481796504134e-17, 1.6242323244123737e-36], [-1.9443997964515831, 3.367799237680717, 6.012379991092329e-38], [-8.875261055106186e-37, -8.302360866600135e-36, 12.68771884840471]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.39108743e-32 2.76742204e-32 -1.95261537e-68] [ 4.79331557e-32 -2.76742204e-32 1.28527507e-68]] stress = [ 5.64467139e-12 5.64467139e-12 -7.37664038e-12 -7.21158501e-35 -4.16361055e-35 1.70050696e-27] energy per atom = -1.1115518181452897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0