element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', '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: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: MEAM_LAMMPS_LeeBaskesKim_2001_Ta__MO_644143102837_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 17:56:26 -240.991442 1.062065 BFGS: 1 17:56:26 -241.041716 1.034308 BFGS: 2 17:56:26 -241.194879 0.941647 BFGS: 3 17:56:26 -241.330340 0.847222 BFGS: 4 17:56:26 -241.448926 0.751119 BFGS: 5 17:56:26 -241.551229 0.653406 BFGS: 6 17:56:26 -241.637671 0.554142 BFGS: 7 17:56:26 -241.708559 0.453381 BFGS: 8 17:56:26 -241.764131 0.351189 BFGS: 9 17:56:26 -241.804609 0.247658 BFGS: 10 17:56:26 -241.830283 0.142959 BFGS: 11 17:56:27 -241.841792 0.090144 BFGS: 12 17:56:27 -241.844005 0.081463 BFGS: 13 17:56:27 -241.848161 0.067662 BFGS: 14 17:56:27 -241.849637 0.055816 BFGS: 15 17:56:27 -241.850302 0.041136 BFGS: 16 17:56:27 -241.850741 0.033686 BFGS: 17 17:56:27 -241.851256 0.033762 BFGS: 18 17:56:27 -241.851588 0.035248 BFGS: 19 17:56:28 -241.851786 0.041862 BFGS: 20 17:56:28 -241.851957 0.046247 BFGS: 21 17:56:28 -241.852177 0.047120 BFGS: 22 17:56:28 -241.852406 0.041996 BFGS: 23 17:56:28 -241.852607 0.032629 BFGS: 24 17:56:28 -241.852794 0.022600 BFGS: 25 17:56:28 -241.853012 0.019116 BFGS: 26 17:56:28 -241.853244 0.017455 BFGS: 27 17:56:28 -241.853427 0.019744 BFGS: 28 17:56:29 -241.853552 0.023000 BFGS: 29 17:56:29 -241.853659 0.019860 BFGS: 30 17:56:29 -241.853758 0.012479 BFGS: 31 17:56:29 -241.853822 0.008231 BFGS: 32 17:56:29 -241.853851 0.008927 BFGS: 33 17:56:29 -241.853867 0.007260 BFGS: 34 17:56:29 -241.853881 0.004035 BFGS: 35 17:56:29 -241.853890 0.001858 BFGS: 36 17:56:29 -241.853893 0.001579 BFGS: 37 17:56:30 -241.853893 0.001385 BFGS: 38 17:56:30 -241.853894 0.001013 BFGS: 39 17:56:30 -241.853895 0.000755 BFGS: 40 17:56:30 -241.853895 0.000695 BFGS: 41 17:56:30 -241.853895 0.000669 BFGS: 42 17:56:30 -241.853896 0.000516 BFGS: 43 17:56:30 -241.853896 0.000424 BFGS: 44 17:56:31 -241.853896 0.000300 BFGS: 45 17:56:31 -241.853896 0.000263 BFGS: 46 17:56:31 -241.853896 0.000246 BFGS: 47 17:56:31 -241.853896 0.000208 BFGS: 48 17:56:31 -241.853896 0.000137 BFGS: 49 17:56:31 -241.853896 0.000085 BFGS: 50 17:56:31 -241.853896 0.000082 BFGS: 51 17:56:31 -241.853896 0.000073 BFGS: 52 17:56:32 -241.853896 0.000056 BFGS: 53 17:56:32 -241.853896 0.000029 BFGS: 54 17:56:32 -241.853896 0.000019 BFGS: 55 17:56:32 -241.853896 0.000016 BFGS: 56 17:56:32 -241.853896 0.000014 BFGS: 57 17:56:32 -241.853896 0.000009 BFGS: 58 17:56:32 -241.853896 0.000004 BFGS: 59 17:56:32 -241.853896 0.000003 BFGS: 60 17:56:32 -241.853896 0.000003 BFGS: 61 17:56:33 -241.853896 0.000002 BFGS: 62 17:56:33 -241.853896 0.000001 BFGS: 63 17:56:33 -241.853896 0.000001 BFGS: 64 17:56:33 -241.853896 0.000001 BFGS: 65 17:56:33 -241.853896 0.000001 BFGS: 66 17:56:33 -241.853896 0.000001 BFGS: 67 17:56:33 -241.853896 0.000001 BFGS: 68 17:56:33 -241.853896 0.000001 BFGS: 69 17:56:34 -241.853896 0.000001 BFGS: 70 17:56:34 -241.853896 0.000001 BFGS: 71 17:56:34 -241.853896 0.000001 BFGS: 72 17:56:34 -241.853896 0.000001 BFGS: 73 17:56:34 -241.853896 0.000000 BFGS: 74 17:56:34 -241.853896 0.000000 BFGS: 75 17:56:34 -241.853896 0.000000 BFGS: 76 17:56:35 -241.853896 0.000000 BFGS: 77 17:56:35 -241.853896 0.000000 BFGS: 78 17:56:35 -241.853896 0.000000 BFGS: 79 17:56:35 -241.853896 0.000000 BFGS: 80 17:56:35 -241.853896 0.000000 BFGS: 81 17:56:35 -241.853896 0.000000 BFGS: 82 17:56:35 -241.853896 0.000000 BFGS: 83 17:56:35 -241.853896 0.000000 BFGS: 84 17:56:35 -241.853896 0.000000 BFGS: 85 17:56:36 -241.853896 0.000000 BFGS: 86 17:56:36 -241.853896 0.000000 BFGS: 87 17:56:36 -241.853896 0.000000 BFGS: 88 17:56:36 -241.853896 0.000000 BFGS: 89 17:56:36 -241.853896 0.000000 BFGS: 90 17:56:36 -241.853896 0.000000 BFGS: 91 17:56:36 -241.853896 0.000000 BFGS: 92 17:56:36 -241.853896 0.000000 BFGS: 93 17:56:36 -241.853896 0.000000 BFGS: 94 17:56:36 -241.853896 0.000000 BFGS: 95 17:56:37 -241.853896 0.000000 BFGS: 96 17:56:37 -241.853896 0.000000 BFGS: 97 17:56:37 -241.853896 0.000000 BFGS: 98 17:56:37 -241.853896 0.000000 BFGS: 99 17:56:37 -241.853896 0.000000 BFGS: 100 17:56:37 -241.853896 0.000000 BFGS: 101 17:56:37 -241.853896 0.000000 BFGS: 102 17:56:37 -241.853896 0.000000 BFGS: 103 17:56:37 -241.853896 0.000000 BFGS: 104 17:56:37 -241.853896 0.000000 BFGS: 105 17:56:37 -241.853896 0.000000 BFGS: 106 17:56:37 -241.853896 0.000000 BFGS: 107 17:56:37 -241.853896 0.000000 BFGS: 108 17:56:38 -241.853896 0.000000 BFGS: 109 17:56:38 -241.853896 0.000000 BFGS: 110 17:56:38 -241.853896 0.000000 BFGS: 111 17:56:38 -241.853896 0.000000 BFGS: 112 17:56:38 -241.853896 0.000000 BFGS: 113 17:56:38 -241.853896 0.000000 BFGS: 114 17:56:38 -241.853896 0.000000 BFGS: 115 17:56:38 -241.853896 0.000000 BFGS: 116 17:56:38 -241.853896 0.000000 BFGS: 117 17:56:38 -241.853896 0.000000 Minimization converged after 117 steps. Maximum force component: 6.038570756275452e-09 eV/Angstrom Maximum stress component: 5.1125393115064215e-11 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', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0. 0.5 0.75 ] [0.5 0. 0.25 ] [0.81699194 0.31699194 0.00161536] [0.18300806 0.68300806 0.00161536] [0.31699194 0.18300806 0.99838464] [0.68300806 0.81699194 0.99838464] [0.60239636 0.10239636 0.75 ] [0.39760364 0.89760364 0.75 ] [0.10239636 0.39760364 0.25 ] [0.89760364 0.60239636 0.25 ] [0.18300806 0.68300806 0.49838464] [0.81699194 0.31699194 0.49838464] [0.68300806 0.81699194 0.50161536] [0.31699194 0.18300806 0.50161536] [0.03512338 0.129882 0.25 ] [0.96487662 0.870118 0.25 ] [0.129882 0.96487662 0.75 ] [0.870118 0.03512338 0.75 ] [0.46487662 0.629882 0.75 ] [0.53512338 0.370118 0.75 ] [0.370118 0.46487662 0.25 ] [0.629882 0.53512338 0.25 ] [0.76102646 0.06558288 0.25 ] [0.23897354 0.93441712 0.25 ] [0.06558288 0.23897354 0.75 ] [0.93441712 0.76102646 0.75 ] [0.73897354 0.56558288 0.75 ] [0.26102646 0.43441712 0.75 ] [0.43441712 0.73897354 0.25 ] [0.56558288 0.26102646 0.25 ]] cellpar = Cell([[10.157623338590632, 3.395794108993945e-36, 2.0791988267471368e-39], [3.3219331755700153e-37, 10.15762333859063, 1.1572500776791866e-18], [2.9331641021837116e-37, 5.995412576674529e-19, 5.31322354104882]]) forces = [[-2.50404748e-31 1.33681427e-28 1.18470463e-09] [-6.54015980e-47 -1.33681427e-28 -1.18470463e-09] [-5.09678527e-09 -5.09678527e-09 6.03857076e-09] [ 5.09678527e-09 5.09678527e-09 6.03857076e-09] [-5.09678527e-09 5.09678527e-09 -6.03857076e-09] [ 5.09678527e-09 -5.09678527e-09 -6.03857076e-09] [ 4.33501152e-09 4.33501152e-09 5.55327196e-10] [-4.33501152e-09 -4.33501152e-09 5.55327196e-10] [ 4.33501152e-09 -4.33501152e-09 -5.55327196e-10] [-4.33501152e-09 4.33501152e-09 -5.55327196e-10] [ 2.57342810e-10 2.57342810e-10 3.72086898e-09] [-2.57342810e-10 -2.57342810e-10 3.72086898e-09] [ 2.57342810e-10 -2.57342810e-10 -3.72086898e-09] [-2.57342810e-10 2.57342810e-10 -3.72086898e-09] [ 1.37917753e-09 -2.94744318e-09 3.89411323e-09] [-1.37917753e-09 2.94744318e-09 3.89411323e-09] [-2.94744318e-09 -1.37917753e-09 -3.89411323e-09] [ 2.94744318e-09 1.37917753e-09 -3.89411323e-09] [-1.37917753e-09 -2.94744318e-09 -3.89411323e-09] [ 1.37917753e-09 2.94744318e-09 -3.89411323e-09] [ 2.94744318e-09 -1.37917753e-09 3.89411323e-09] [-2.94744318e-09 1.37917753e-09 3.89411323e-09] [-1.35364669e-09 -2.04254143e-09 -1.92549165e-09] [ 1.35364669e-09 2.04254143e-09 -1.92549165e-09] [-2.04254143e-09 1.35364669e-09 1.92549165e-09] [ 2.04254143e-09 -1.35364669e-09 1.92549165e-09] [ 1.35364669e-09 -2.04254143e-09 1.92549165e-09] [-1.35364669e-09 2.04254143e-09 1.92549165e-09] [ 2.04254143e-09 1.35364669e-09 -1.92549165e-09] [-2.04254143e-09 -1.35364669e-09 -1.92549165e-09]] stress = [-1.21486705e-11 -1.21486705e-11 -5.11253931e-11 3.66078268e-29 -1.01563274e-49 3.81987710e-65] energy per atom = -8.061796534222117 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP30_113_c3e2f, while relaxed is A_tP30_136_af2ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.