element(s): ['Ta'] AFLOW prototype label: A_tP22_81_g5h Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566'] model name: EAM_Dynamo_LiSiegelAdams_2003_Ta__MO_103054252769_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.69063101] [0.73655264 0.87106122 0.20569649] [0.29825194 0.76393071 0.28219504] [0.98949735 0.16070732 0.2857209 ] [0.43518453 0.36701579 0.25223229] [0.15810497 0.47370384 0.20017566]] spacegroup = 81 cell = [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]] ========================================= Step Time Energy fmax BFGS: 0 10:54:47 -165.905096 1.392102 BFGS: 1 10:54:47 -166.141140 1.349542 BFGS: 2 10:54:47 -166.605881 1.231062 BFGS: 3 10:54:47 -166.931738 1.136738 BFGS: 4 10:54:47 -167.161186 1.007485 BFGS: 5 10:54:48 -167.295174 0.768694 BFGS: 6 10:54:48 -167.388105 0.705157 BFGS: 7 10:54:48 -167.477052 0.589185 BFGS: 8 10:54:48 -167.554359 0.512004 BFGS: 9 10:54:48 -167.612329 0.429797 BFGS: 10 10:54:48 -167.652470 0.324459 BFGS: 11 10:54:48 -167.676931 0.273947 BFGS: 12 10:54:48 -167.699009 0.257724 BFGS: 13 10:54:49 -167.713992 0.246702 BFGS: 14 10:54:49 -167.726750 0.209512 BFGS: 15 10:54:49 -167.736146 0.147685 BFGS: 16 10:54:49 -167.741374 0.155062 BFGS: 17 10:54:49 -167.744881 0.115312 BFGS: 18 10:54:49 -167.747972 0.067061 BFGS: 19 10:54:49 -167.749842 0.049393 BFGS: 20 10:54:49 -167.750610 0.052805 BFGS: 21 10:54:49 -167.751214 0.055440 BFGS: 22 10:54:49 -167.751746 0.050381 BFGS: 23 10:54:50 -167.752220 0.040424 BFGS: 24 10:54:50 -167.752786 0.042186 BFGS: 25 10:54:50 -167.753647 0.064500 BFGS: 26 10:54:50 -167.755053 0.090662 BFGS: 27 10:54:50 -167.758085 0.118141 BFGS: 28 10:54:50 -167.764526 0.194401 BFGS: 29 10:54:50 -167.788080 0.358211 BFGS: 30 10:54:50 -167.848435 0.490922 BFGS: 31 10:54:50 -167.925857 0.526785 BFGS: 32 10:54:51 -168.019868 0.559631 BFGS: 33 10:54:51 -168.111561 0.529036 BFGS: 34 10:54:51 -168.193684 0.444979 BFGS: 35 10:54:51 -168.230751 0.469081 BFGS: 36 10:54:51 -168.250079 0.406510 BFGS: 37 10:54:51 -168.270062 0.468452 BFGS: 38 10:54:51 -168.294421 0.419429 BFGS: 39 10:54:51 -168.365112 0.285188 BFGS: 40 10:54:51 -168.374408 0.290231 BFGS: 41 10:54:51 -168.401687 0.269239 BFGS: 42 10:54:51 -168.411954 0.234618 BFGS: 43 10:54:52 -168.426183 0.154724 BFGS: 44 10:54:52 -168.433164 0.128461 BFGS: 45 10:54:52 -168.437782 0.098585 BFGS: 46 10:54:52 -168.440570 0.069143 BFGS: 47 10:54:52 -168.441846 0.062536 BFGS: 48 10:54:52 -168.443110 0.058865 BFGS: 49 10:54:52 -168.444857 0.076644 BFGS: 50 10:54:52 -168.446734 0.062914 BFGS: 51 10:54:52 -168.447886 0.042972 BFGS: 52 10:54:52 -168.448381 0.032807 BFGS: 53 10:54:52 -168.448656 0.024528 BFGS: 54 10:54:52 -168.448868 0.022874 BFGS: 55 10:54:53 -168.448995 0.016557 BFGS: 56 10:54:53 -168.449059 0.013532 BFGS: 57 10:54:53 -168.449104 0.012049 BFGS: 58 10:54:53 -168.449147 0.008806 BFGS: 59 10:54:53 -168.449175 0.006886 BFGS: 60 10:54:53 -168.449190 0.006211 BFGS: 61 10:54:53 -168.449198 0.004752 BFGS: 62 10:54:53 -168.449205 0.003853 BFGS: 63 10:54:53 -168.449209 0.003725 BFGS: 64 10:54:53 -168.449210 0.002795 BFGS: 65 10:54:53 -168.449211 0.002149 BFGS: 66 10:54:53 -168.449212 0.001865 BFGS: 67 10:54:53 -168.449213 0.001721 BFGS: 68 10:54:54 -168.449213 0.001403 BFGS: 69 10:54:54 -168.449213 0.001399 BFGS: 70 10:54:54 -168.449214 0.001468 BFGS: 71 10:54:54 -168.449214 0.001502 BFGS: 72 10:54:54 -168.449214 0.001501 BFGS: 73 10:54:54 -168.449214 0.001420 BFGS: 74 10:54:54 -168.449214 0.001307 BFGS: 75 10:54:54 -168.449214 0.001169 BFGS: 76 10:54:54 -168.449214 0.001055 BFGS: 77 10:54:54 -168.449214 0.000977 BFGS: 78 10:54:54 -168.449214 0.000971 BFGS: 79 10:54:54 -168.449214 0.000980 BFGS: 80 10:54:54 -168.449214 0.000955 BFGS: 81 10:54:55 -168.449214 0.000938 BFGS: 82 10:54:55 -168.449214 0.000944 BFGS: 83 10:54:55 -168.449214 0.000949 BFGS: 84 10:54:55 -168.449214 0.000957 BFGS: 85 10:54:55 -168.449214 0.000959 BFGS: 86 10:54:55 -168.449214 0.000953 BFGS: 87 10:54:55 -168.449214 0.000955 BFGS: 88 10:54:55 -168.449214 0.000964 BFGS: 89 10:54:55 -168.449214 0.000969 BFGS: 90 10:54:55 -168.449214 0.000970 BFGS: 91 10:54:55 -168.449214 0.000971 BFGS: 92 10:54:55 -168.449214 0.000970 BFGS: 93 10:54:55 -168.449214 0.000968 BFGS: 94 10:54:55 -168.449214 0.000964 BFGS: 95 10:54:56 -168.449214 0.000954 BFGS: 96 10:54:56 -168.449214 0.000951 BFGS: 97 10:54:56 -168.449214 0.000966 BFGS: 98 10:54:56 -168.449215 0.001067 BFGS: 99 10:54:56 -168.449215 0.001052 BFGS: 100 10:54:56 -168.449215 0.000748 BFGS: 101 10:54:56 -168.449215 0.000291 BFGS: 102 10:54:56 -168.449215 0.000048 BFGS: 103 10:54:56 -168.449215 0.000006 BFGS: 104 10:54:56 -168.449215 0.000001 BFGS: 105 10:54:56 -168.449215 0.000000 BFGS: 106 10:54:57 -168.449215 0.000000 BFGS: 107 10:54:57 -168.449215 0.000000 BFGS: 108 10:54:57 -168.449215 0.000000 Minimization converged after 108 steps. Maximum force component: 8.665231355370336e-09 eV/Angstrom Maximum stress component: 1.2572431233025081e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[2.09940385e-32 5.00000000e-01 6.95231581e-01] [5.00000000e-01 6.90917087e-33 3.04768419e-01] [7.35364681e-01 8.58673511e-01 2.34397129e-01] [2.64635319e-01 1.41326489e-01 2.34397129e-01] [8.58673511e-01 2.64635319e-01 7.65602871e-01] [1.41326489e-01 7.35364681e-01 7.65602871e-01] [2.98691176e-01 7.95509707e-01 2.58496379e-01] [7.01308824e-01 2.04490293e-01 2.58496379e-01] [7.95509707e-01 7.01308824e-01 7.41503621e-01] [2.04490293e-01 2.98691176e-01 7.41503621e-01] [9.89532124e-01 1.70268004e-01 2.64690502e-01] [1.04678756e-02 8.29731996e-01 2.64690502e-01] [1.70268004e-01 1.04678756e-02 7.35309498e-01] [8.29731996e-01 9.89532124e-01 7.35309498e-01] [4.51367632e-01 3.61968134e-01 2.52912574e-01] [5.48632368e-01 6.38031866e-01 2.52912574e-01] [3.61968134e-01 5.48632368e-01 7.47087426e-01] [6.38031866e-01 4.51367632e-01 7.47087426e-01] [1.75576121e-01 5.03354264e-01 2.30091049e-01] [8.24423879e-01 4.96645736e-01 2.30091049e-01] [5.03354264e-01 8.24423879e-01 7.69908951e-01] [4.96645736e-01 1.75576121e-01 7.69908951e-01]] cellpar = Cell([[9.39386800406663, -5.479368881056854e-16, 4.5480589462189815e-35], [5.479368881056853e-16, 9.393868004066627, -9.067582357497623e-18], [-3.6709258325600848e-34, -4.525108611879167e-18, 4.640249879766181]]) forces = [[ 2.22849175e-43 2.74703649e-27 -2.81693476e-09] [-2.22849175e-43 -2.74703649e-27 2.81693476e-09] [-5.31155066e-09 1.45591290e-09 -2.62042357e-09] [ 5.31155066e-09 -1.45591290e-09 -2.62042357e-09] [ 1.45591290e-09 5.31155066e-09 2.62042357e-09] [-1.45591290e-09 -5.31155066e-09 2.62042357e-09] [ 5.03541992e-09 -3.88920057e-09 1.32910448e-09] [-5.03541992e-09 3.88920057e-09 1.32910448e-09] [-3.88920057e-09 -5.03541992e-09 -1.32910448e-09] [ 3.88920057e-09 5.03541992e-09 -1.32910448e-09] [-4.98035970e-09 -4.61471555e-10 -5.03639228e-09] [ 4.98035970e-09 4.61471555e-10 -5.03639228e-09] [-4.61471555e-10 4.98035970e-09 5.03639228e-09] [ 4.61471555e-10 -4.98035970e-09 5.03639228e-09] [-3.09856139e-09 -8.66523136e-09 -2.52732905e-09] [ 3.09856139e-09 8.66523136e-09 -2.52732905e-09] [-8.66523136e-09 3.09856139e-09 2.52732905e-09] [ 8.66523136e-09 -3.09856139e-09 2.52732905e-09] [ 6.37825671e-10 1.70344528e-09 4.62951068e-09] [-6.37825671e-10 -1.70344528e-09 4.62951068e-09] [ 1.70344528e-09 -6.37825671e-10 -4.62951068e-09] [-1.70344528e-09 6.37825671e-10 -4.62951068e-09]] stress = [-1.25724312e-10 -1.25724312e-10 -7.48773650e-11 -2.75010918e-28 -8.50080877e-45 -3.57578599e-32] energy per atom = -7.6567825156481994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0