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 17:05:13 -8.373070 0.7093 BFGS: 1 17:05:13 -8.381896 0.7030 BFGS: 2 17:05:13 -8.424002 0.6720 BFGS: 3 17:05:13 -8.463816 0.6420 BFGS: 4 17:05:13 -8.501412 0.6127 BFGS: 5 17:05:13 -8.536871 0.5845 BFGS: 6 17:05:13 -8.570274 0.5570 BFGS: 7 17:05:13 -8.601678 0.5302 BFGS: 8 17:05:13 -8.631154 0.5044 BFGS: 9 17:05:13 -8.658770 0.4793 BFGS: 10 17:05:13 -8.684586 0.4547 BFGS: 11 17:05:13 -8.708665 0.4307 BFGS: 12 17:05:13 -8.731067 0.4077 BFGS: 13 17:05:13 -8.751847 0.3849 BFGS: 14 17:05:13 -8.771057 0.3627 BFGS: 15 17:05:13 -8.788752 0.3412 BFGS: 16 17:05:13 -8.804989 0.3202 BFGS: 17 17:05:13 -8.819836 0.3003 BFGS: 18 17:05:13 -8.833360 0.2807 BFGS: 19 17:05:13 -8.845590 0.2613 BFGS: 20 17:05:13 -8.856578 0.2426 BFGS: 21 17:05:13 -8.866402 0.2246 BFGS: 22 17:05:13 -8.875103 0.2070 BFGS: 23 17:05:13 -8.882733 0.1897 BFGS: 24 17:05:13 -8.889355 0.1729 BFGS: 25 17:05:13 -8.895036 0.1569 BFGS: 26 17:05:13 -8.899842 0.1450 BFGS: 27 17:05:13 -8.903848 0.1549 BFGS: 28 17:05:13 -8.907155 0.1642 BFGS: 29 17:05:13 -8.909872 0.1729 BFGS: 30 17:05:13 -8.912143 0.1812 BFGS: 31 17:05:13 -8.914181 0.1886 BFGS: 32 17:05:13 -8.916226 0.1954 BFGS: 33 17:05:13 -8.918548 0.2012 BFGS: 34 17:05:13 -8.921393 0.2058 BFGS: 35 17:05:13 -8.924914 0.2092 BFGS: 36 17:05:13 -8.929206 0.2114 BFGS: 37 17:05:13 -8.934323 0.2126 BFGS: 38 17:05:13 -8.940293 0.2123 BFGS: 39 17:05:13 -8.947083 0.2107 BFGS: 40 17:05:13 -8.954774 0.2079 BFGS: 41 17:05:13 -8.963396 0.2029 BFGS: 42 17:05:13 -8.972962 0.1960 BFGS: 43 17:05:13 -8.983454 0.1859 BFGS: 44 17:05:13 -8.994046 0.1732 BFGS: 45 17:05:13 -9.003615 0.1590 BFGS: 46 17:05:13 -9.012172 0.1434 BFGS: 47 17:05:13 -9.019729 0.1264 BFGS: 48 17:05:13 -9.026217 0.1074 BFGS: 49 17:05:13 -9.031579 0.0872 BFGS: 50 17:05:14 -9.035709 0.0650 BFGS: 51 17:05:14 -9.038421 0.0401 BFGS: 52 17:05:14 -9.039378 0.0460 BFGS: 53 17:05:14 -9.039973 0.0468 BFGS: 54 17:05:14 -9.040484 0.0416 BFGS: 55 17:05:14 -9.040825 0.0363 BFGS: 56 17:05:14 -9.041431 0.0378 BFGS: 57 17:05:14 -9.042311 0.0407 BFGS: 58 17:05:14 -9.043297 0.0373 BFGS: 59 17:05:14 -9.043788 0.0285 BFGS: 60 17:05:14 -9.043926 0.0328 BFGS: 61 17:05:14 -9.044008 0.0354 BFGS: 62 17:05:14 -9.044194 0.0384 BFGS: 63 17:05:14 -9.044627 0.0413 BFGS: 64 17:05:14 -9.045579 0.0412 BFGS: 65 17:05:14 -9.047206 0.0323 BFGS: 66 17:05:14 -9.048602 0.0184 BFGS: 67 17:05:14 -9.049595 0.0152 BFGS: 68 17:05:14 -9.049943 0.0141 BFGS: 69 17:05:14 -9.049969 0.0137 BFGS: 70 17:05:14 -9.050013 0.0132 BFGS: 71 17:05:14 -9.050095 0.0126 BFGS: 72 17:05:14 -9.050301 0.0124 BFGS: 73 17:05:14 -9.050687 0.0113 BFGS: 74 17:05:14 -9.051261 0.0111 BFGS: 75 17:05:14 -9.051753 0.0075 BFGS: 76 17:05:14 -9.051914 0.0040 BFGS: 77 17:05:14 -9.051927 0.0033 BFGS: 78 17:05:14 -9.051929 0.0032 BFGS: 79 17:05:14 -9.051931 0.0031 BFGS: 80 17:05:14 -9.051937 0.0029 BFGS: 81 17:05:14 -9.051948 0.0024 BFGS: 82 17:05:14 -9.051966 0.0016 BFGS: 83 17:05:14 -9.051981 0.0009 BFGS: 84 17:05:14 -9.051986 0.0006 BFGS: 85 17:05:14 -9.051987 0.0004 BFGS: 86 17:05:14 -9.051987 0.0004 BFGS: 87 17:05:14 -9.051987 0.0004 BFGS: 88 17:05:14 -9.051987 0.0003 BFGS: 89 17:05:14 -9.051987 0.0003 BFGS: 90 17:05:14 -9.051987 0.0002 BFGS: 91 17:05:14 -9.051988 0.0001 BFGS: 92 17:05:14 -9.051988 0.0000 BFGS: 93 17:05:14 -9.051988 0.0000 BFGS: 94 17:05:14 -9.051988 0.0000 BFGS: 95 17:05:14 -9.051988 0.0000 BFGS: 96 17:05:14 -9.051988 0.0000 BFGS: 97 17:05:14 -9.051988 0.0000 Minimization converged after 97 steps. Maximum force component: 8.342568004499682e-10 eV/Angstrom Maximum stress component: 3.23641721580257e-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([[6.635513687221813, -2.1513495488663043e-36, 0.0], [-1.1524072532113029e-36, 6.262043650492825, 0.0], [0.0, 0.0, 7.6620312366395655]]) forces = [[-5.79234616e-10 -3.85928236e-32 -5.06721903e-10] [ 5.79234616e-10 -1.92964118e-32 -5.06721903e-10] [ 5.79234616e-10 7.71856472e-32 5.06721903e-10] [-5.79234616e-10 1.92964118e-32 5.06721903e-10] [ 8.34256800e-10 1.92964118e-32 -1.45594202e-10] [-8.34256800e-10 -1.92964118e-32 -1.45594202e-10] [-8.34256800e-10 -1.92964118e-32 1.45594202e-10] [ 8.34256800e-10 5.78892354e-32 1.45594202e-10]] stress = [-5.95695968e-12 -1.10175188e-11 3.23641722e-11 0.00000000e+00 0.00000000e+00 -5.93280146e-34] energy per atom = -1.1314984507004575 =============================================== 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.