element(s): ['Na'] AFLOW prototype label: A_oP8_62_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0209', '0.70389836', '1.0667293', '0.90164155', '0.37575238', '0.90703605', '0.87397309'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Na__MO_587469264453_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0.90164155 0.25 0.37575238] [0.90703605 0.25 0.87397309]] spacegroup = 62 cell = [[7.0209, 0, 0], [0, 4.942, 0], [0, 0, 7.4894]] ========================================= Step Time Energy fmax BFGS: 0 16:16:52 -8.373070 0.709347 BFGS: 1 16:16:52 -8.381896 0.702968 BFGS: 2 16:16:52 -8.424002 0.672049 BFGS: 3 16:16:52 -8.463816 0.641971 BFGS: 4 16:16:52 -8.501412 0.612732 BFGS: 5 16:16:52 -8.536871 0.584478 BFGS: 6 16:16:53 -8.570274 0.556975 BFGS: 7 16:16:53 -8.601678 0.530247 BFGS: 8 16:16:53 -8.631154 0.504405 BFGS: 9 16:16:53 -8.658770 0.479288 BFGS: 10 16:16:53 -8.684586 0.454688 BFGS: 11 16:16:53 -8.708665 0.430722 BFGS: 12 16:16:53 -8.731067 0.407656 BFGS: 13 16:16:53 -8.751847 0.384876 BFGS: 14 16:16:53 -8.771057 0.362740 BFGS: 15 16:16:53 -8.788752 0.341239 BFGS: 16 16:16:53 -8.804989 0.320236 BFGS: 17 16:16:53 -8.819836 0.300336 BFGS: 18 16:16:53 -8.833360 0.280655 BFGS: 19 16:16:53 -8.845590 0.261288 BFGS: 20 16:16:53 -8.856578 0.242650 BFGS: 21 16:16:53 -8.866402 0.224597 BFGS: 22 16:16:53 -8.875103 0.206967 BFGS: 23 16:16:53 -8.882733 0.189682 BFGS: 24 16:16:53 -8.889355 0.172911 BFGS: 25 16:16:53 -8.895036 0.156853 BFGS: 26 16:16:53 -8.899842 0.144987 BFGS: 27 16:16:53 -8.903848 0.154880 BFGS: 28 16:16:53 -8.907155 0.164150 BFGS: 29 16:16:53 -8.909872 0.172940 BFGS: 30 16:16:53 -8.912143 0.181230 BFGS: 31 16:16:53 -8.914181 0.188620 BFGS: 32 16:16:53 -8.916226 0.195364 BFGS: 33 16:16:53 -8.918548 0.201155 BFGS: 34 16:16:53 -8.921393 0.205764 BFGS: 35 16:16:53 -8.924914 0.209239 BFGS: 36 16:16:53 -8.929206 0.211425 BFGS: 37 16:16:53 -8.934323 0.212596 BFGS: 38 16:16:53 -8.940293 0.212298 BFGS: 39 16:16:53 -8.947083 0.210718 BFGS: 40 16:16:53 -8.954774 0.207886 BFGS: 41 16:16:53 -8.963396 0.202915 BFGS: 42 16:16:53 -8.972962 0.195958 BFGS: 43 16:16:53 -8.983454 0.185929 BFGS: 44 16:16:53 -8.994046 0.173234 BFGS: 45 16:16:53 -9.003615 0.159015 BFGS: 46 16:16:53 -9.012172 0.143389 BFGS: 47 16:16:53 -9.019729 0.126404 BFGS: 48 16:16:53 -9.026217 0.107385 BFGS: 49 16:16:53 -9.031579 0.087173 BFGS: 50 16:16:53 -9.035709 0.064958 BFGS: 51 16:16:53 -9.038421 0.040074 BFGS: 52 16:16:53 -9.039378 0.045999 BFGS: 53 16:16:53 -9.039973 0.046756 BFGS: 54 16:16:53 -9.040484 0.041647 BFGS: 55 16:16:53 -9.040825 0.036325 BFGS: 56 16:16:53 -9.041431 0.037804 BFGS: 57 16:16:53 -9.042311 0.040677 BFGS: 58 16:16:53 -9.043297 0.037265 BFGS: 59 16:16:53 -9.043788 0.028546 BFGS: 60 16:16:53 -9.043926 0.032835 BFGS: 61 16:16:53 -9.044008 0.035354 BFGS: 62 16:16:53 -9.044194 0.038369 BFGS: 63 16:16:53 -9.044627 0.041289 BFGS: 64 16:16:53 -9.045579 0.041231 BFGS: 65 16:16:53 -9.047206 0.032293 BFGS: 66 16:16:53 -9.048602 0.018439 BFGS: 67 16:16:53 -9.049595 0.015237 BFGS: 68 16:16:53 -9.049943 0.014069 BFGS: 69 16:16:53 -9.049969 0.013725 BFGS: 70 16:16:53 -9.050013 0.013237 BFGS: 71 16:16:53 -9.050095 0.012607 BFGS: 72 16:16:53 -9.050301 0.012441 BFGS: 73 16:16:53 -9.050687 0.011293 BFGS: 74 16:16:53 -9.051261 0.011119 BFGS: 75 16:16:53 -9.051753 0.007486 BFGS: 76 16:16:53 -9.051914 0.004011 BFGS: 77 16:16:53 -9.051927 0.003329 BFGS: 78 16:16:53 -9.051929 0.003227 BFGS: 79 16:16:53 -9.051931 0.003131 BFGS: 80 16:16:53 -9.051937 0.002887 BFGS: 81 16:16:53 -9.051948 0.002382 BFGS: 82 16:16:53 -9.051966 0.001589 BFGS: 83 16:16:53 -9.051981 0.000935 BFGS: 84 16:16:53 -9.051986 0.000561 BFGS: 85 16:16:53 -9.051987 0.000391 BFGS: 86 16:16:53 -9.051987 0.000371 BFGS: 87 16:16:53 -9.051987 0.000362 BFGS: 88 16:16:53 -9.051987 0.000329 BFGS: 89 16:16:53 -9.051987 0.000271 BFGS: 90 16:16:53 -9.051987 0.000175 BFGS: 91 16:16:53 -9.051988 0.000084 BFGS: 92 16:16:53 -9.051988 0.000027 BFGS: 93 16:16:53 -9.051988 0.000005 BFGS: 94 16:16:53 -9.051988 0.000000 BFGS: 95 16:16:53 -9.051988 0.000000 BFGS: 96 16:16:53 -9.051988 0.000000 BFGS: 97 16:16:53 -9.051988 0.000000 Minimization converged after 97 steps. Maximum force component: 8.342570062139648e-10 eV/Angstrom Maximum stress component: 3.236414623476369e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.91666667 0.25 0.375 ] [0.58333333 0.75 0.875 ] [0.08333333 0.75 0.625 ] [0.41666667 0.25 0.125 ] [0.91666667 0.25 0.875 ] [0.58333333 0.75 0.375 ] [0.08333333 0.75 0.125 ] [0.41666667 0.25 0.625 ]] cellpar = Cell([[6.635513687221815, 3.446532515291819e-36, 0.0], [-2.5969996874332537e-39, 6.262043650492824, 0.0], [0.0, 0.0, 7.662031236639562]]) forces = [[-5.79234188e-10 -3.00858314e-46 -5.06721545e-10] [ 5.79234188e-10 3.85928236e-32 -5.06721545e-10] [ 5.79234188e-10 3.00858314e-46 5.06721545e-10] [-5.79234188e-10 -3.85928236e-32 5.06721545e-10] [ 8.34257006e-10 7.71856472e-32 -1.45594720e-10] [-8.34257006e-10 3.85928236e-32 -1.45594720e-10] [-8.34257006e-10 1.54371294e-31 1.45594720e-10] [ 8.34257006e-10 -3.85928236e-32 1.45594720e-10]] stress = [-5.95698758e-12 -1.10175678e-11 3.23641462e-11 0.00000000e+00 0.00000000e+00 1.59885944e-51] energy per atom = -1.131498450700456 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP8_62_2c, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.