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: EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005 ==== 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 09:53:38 -238.760778 0.842441 BFGS: 1 09:53:38 -238.806195 0.828967 BFGS: 2 09:53:39 -238.955302 0.768469 BFGS: 3 09:53:39 -239.059071 0.703813 BFGS: 4 09:53:39 -239.131947 0.634609 BFGS: 5 09:53:40 -239.186002 0.562653 BFGS: 6 09:53:40 -239.230236 0.487579 BFGS: 7 09:53:40 -239.270235 0.410010 BFGS: 8 09:53:40 -239.308579 0.330179 BFGS: 9 09:53:40 -239.345627 0.283637 BFGS: 10 09:53:40 -239.380195 0.221859 BFGS: 11 09:53:40 -239.408701 0.149864 BFGS: 12 09:53:41 -239.419684 0.161068 BFGS: 13 09:53:41 -239.424120 0.139542 BFGS: 14 09:53:41 -239.426537 0.114241 BFGS: 15 09:53:41 -239.428227 0.099463 BFGS: 16 09:53:41 -239.430462 0.091217 BFGS: 17 09:53:41 -239.432312 0.097268 BFGS: 18 09:53:41 -239.433603 0.108195 BFGS: 19 09:53:41 -239.434851 0.116095 BFGS: 20 09:53:41 -239.436398 0.115783 BFGS: 21 09:53:41 -239.438209 0.099673 BFGS: 22 09:53:41 -239.439735 0.071816 BFGS: 23 09:53:42 -239.440825 0.044361 BFGS: 24 09:53:42 -239.441731 0.036203 BFGS: 25 09:53:42 -239.442714 0.026825 BFGS: 26 09:53:42 -239.443282 0.025443 BFGS: 27 09:53:42 -239.443531 0.021669 BFGS: 28 09:53:42 -239.443663 0.017162 BFGS: 29 09:53:43 -239.443811 0.017109 BFGS: 30 09:53:43 -239.443944 0.012918 BFGS: 31 09:53:43 -239.444041 0.014666 BFGS: 32 09:53:43 -239.444113 0.013984 BFGS: 33 09:53:43 -239.444182 0.009193 BFGS: 34 09:53:43 -239.444236 0.004275 BFGS: 35 09:53:43 -239.444258 0.004065 BFGS: 36 09:53:44 -239.444262 0.002901 BFGS: 37 09:53:44 -239.444264 0.002735 BFGS: 38 09:53:44 -239.444267 0.002346 BFGS: 39 09:53:44 -239.444269 0.001855 BFGS: 40 09:53:44 -239.444269 0.001508 BFGS: 41 09:53:44 -239.444270 0.001317 BFGS: 42 09:53:44 -239.444270 0.001074 BFGS: 43 09:53:45 -239.444271 0.000773 BFGS: 44 09:53:45 -239.444272 0.000820 BFGS: 45 09:53:45 -239.444272 0.000824 BFGS: 46 09:53:45 -239.444272 0.000648 BFGS: 47 09:53:45 -239.444273 0.000442 BFGS: 48 09:53:45 -239.444273 0.000507 BFGS: 49 09:53:45 -239.444273 0.000542 BFGS: 50 09:53:45 -239.444273 0.000418 BFGS: 51 09:53:45 -239.444273 0.000260 BFGS: 52 09:53:46 -239.444273 0.000281 BFGS: 53 09:53:46 -239.444273 0.000334 BFGS: 54 09:53:46 -239.444273 0.000265 BFGS: 55 09:53:46 -239.444273 0.000144 BFGS: 56 09:53:47 -239.444273 0.000094 BFGS: 57 09:53:47 -239.444273 0.000125 BFGS: 58 09:53:47 -239.444273 0.000114 BFGS: 59 09:53:47 -239.444273 0.000064 BFGS: 60 09:53:47 -239.444273 0.000015 BFGS: 61 09:53:47 -239.444273 0.000007 BFGS: 62 09:53:47 -239.444273 0.000005 BFGS: 63 09:53:48 -239.444273 0.000004 BFGS: 64 09:53:48 -239.444273 0.000003 BFGS: 65 09:53:48 -239.444273 0.000002 BFGS: 66 09:53:48 -239.444273 0.000001 BFGS: 67 09:53:48 -239.444273 0.000001 BFGS: 68 09:53:48 -239.444273 0.000001 BFGS: 69 09:53:48 -239.444273 0.000001 BFGS: 70 09:53:49 -239.444273 0.000001 BFGS: 71 09:53:49 -239.444273 0.000001 BFGS: 72 09:53:49 -239.444273 0.000001 BFGS: 73 09:53:49 -239.444273 0.000001 BFGS: 74 09:53:50 -239.444273 0.000001 BFGS: 75 09:53:50 -239.444273 0.000000 BFGS: 76 09:53:50 -239.444273 0.000000 BFGS: 77 09:53:50 -239.444273 0.000000 BFGS: 78 09:53:51 -239.444273 0.000000 BFGS: 79 09:53:51 -239.444273 0.000000 BFGS: 80 09:53:51 -239.444273 0.000000 BFGS: 81 09:53:51 -239.444273 0.000000 BFGS: 82 09:53:52 -239.444273 0.000000 BFGS: 83 09:53:52 -239.444273 0.000000 BFGS: 84 09:53:52 -239.444273 0.000000 BFGS: 85 09:53:52 -239.444273 0.000000 BFGS: 86 09:53:52 -239.444273 0.000000 BFGS: 87 09:53:52 -239.444273 0.000000 BFGS: 88 09:53:52 -239.444273 0.000000 BFGS: 89 09:53:52 -239.444273 0.000000 BFGS: 90 09:53:53 -239.444273 0.000000 BFGS: 91 09:53:53 -239.444273 0.000000 BFGS: 92 09:53:53 -239.444273 0.000000 BFGS: 93 09:53:53 -239.444273 0.000000 BFGS: 94 09:53:53 -239.444273 0.000000 BFGS: 95 09:53:53 -239.444273 0.000000 BFGS: 96 09:53:53 -239.444273 0.000000 BFGS: 97 09:53:53 -239.444273 0.000000 BFGS: 98 09:53:54 -239.444273 0.000000 BFGS: 99 09:53:54 -239.444273 0.000000 BFGS: 100 09:53:54 -239.444273 0.000000 BFGS: 101 09:53:54 -239.444273 0.000000 BFGS: 102 09:53:54 -239.444273 0.000000 BFGS: 103 09:53:54 -239.444273 0.000000 BFGS: 104 09:53:54 -239.444273 0.000000 BFGS: 105 09:53:54 -239.444273 0.000000 BFGS: 106 09:53:54 -239.444273 0.000000 BFGS: 107 09:53:55 -239.444273 0.000000 BFGS: 108 09:53:55 -239.444273 0.000000 BFGS: 109 09:53:55 -239.444273 0.000000 BFGS: 110 09:53:55 -239.444273 0.000000 BFGS: 111 09:53:55 -239.444273 0.000000 BFGS: 112 09:53:55 -239.444273 0.000000 BFGS: 113 09:53:55 -239.444273 0.000000 BFGS: 114 09:53:55 -239.444273 0.000000 BFGS: 115 09:53:55 -239.444273 0.000000 BFGS: 116 09:53:56 -239.444273 0.000000 BFGS: 117 09:53:56 -239.444273 0.000000 BFGS: 118 09:53:56 -239.444273 0.000000 BFGS: 119 09:53:56 -239.444273 0.000000 BFGS: 120 09:53:56 -239.444273 0.000000 BFGS: 121 09:53:56 -239.444273 0.000000 BFGS: 122 09:53:56 -239.444273 0.000000 BFGS: 123 09:53:56 -239.444273 0.000000 BFGS: 124 09:53:56 -239.444273 0.000000 BFGS: 125 09:53:56 -239.444273 0.000000 BFGS: 126 09:53:57 -239.444273 0.000000 BFGS: 127 09:53:57 -239.444273 0.000000 BFGS: 128 09:53:57 -239.444273 0.000000 BFGS: 129 09:53:57 -239.444273 0.000000 BFGS: 130 09:53:57 -239.444273 0.000000 BFGS: 131 09:53:57 -239.444273 0.000000 BFGS: 132 09:53:57 -239.444273 0.000000 BFGS: 133 09:53:57 -239.444273 0.000000 BFGS: 134 09:53:57 -239.444273 0.000000 BFGS: 135 09:53:57 -239.444273 0.000000 BFGS: 136 09:53:58 -239.444273 0.000000 BFGS: 137 09:53:58 -239.444273 0.000000 BFGS: 138 09:53:58 -239.444273 0.000000 BFGS: 139 09:53:58 -239.444273 0.000000 BFGS: 140 09:53:58 -239.444273 0.000000 BFGS: 141 09:53:58 -239.444273 0.000000 BFGS: 142 09:53:58 -239.444273 0.000000 BFGS: 143 09:53:58 -239.444273 0.000000 BFGS: 144 09:53:58 -239.444273 0.000000 BFGS: 145 09:53:58 -239.444273 0.000000 BFGS: 146 09:53:58 -239.444273 0.000000 BFGS: 147 09:53:58 -239.444273 0.000000 BFGS: 148 09:53:59 -239.444273 0.000000 BFGS: 149 09:53:59 -239.444273 0.000000 BFGS: 150 09:53:59 -239.444273 0.000000 BFGS: 151 09:53:59 -239.444273 0.000000 BFGS: 152 09:53:59 -239.444273 0.000000 BFGS: 153 09:53:59 -239.444273 0.000000 BFGS: 154 09:53:59 -239.444273 0.000000 BFGS: 155 09:53:59 -239.444273 0.000000 BFGS: 156 09:54:00 -239.444273 0.000000 BFGS: 157 09:54:00 -239.444273 0.000000 BFGS: 158 09:54:00 -239.444273 0.000000 BFGS: 159 09:54:00 -239.444273 0.000000 BFGS: 160 09:54:00 -239.444273 0.000000 BFGS: 161 09:54:00 -239.444273 0.000000 BFGS: 162 09:54:00 -239.444273 0.000000 Minimization converged after 162 steps. Maximum force component: 6.025895633545464e-09 eV/Angstrom Maximum stress component: 5.054880943568773e-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 = [[5.30525877e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [8.16943092e-01 3.16943092e-01 3.96470162e-04] [1.83056908e-01 6.83056908e-01 3.96470162e-04] [3.16943092e-01 1.83056908e-01 9.99603530e-01] [6.83056908e-01 8.16943092e-01 9.99603530e-01] [6.01248747e-01 1.01248747e-01 7.50000000e-01] [3.98751253e-01 8.98751253e-01 7.50000000e-01] [1.01248747e-01 3.98751253e-01 2.50000000e-01] [8.98751253e-01 6.01248747e-01 2.50000000e-01] [1.83056908e-01 6.83056908e-01 4.99603530e-01] [8.16943092e-01 3.16943092e-01 4.99603530e-01] [6.83056908e-01 8.16943092e-01 5.00396470e-01] [3.16943092e-01 1.83056908e-01 5.00396470e-01] [3.63979066e-02 1.31681322e-01 2.50000000e-01] [9.63602093e-01 8.68318678e-01 2.50000000e-01] [1.31681322e-01 9.63602093e-01 7.50000000e-01] [8.68318678e-01 3.63979066e-02 7.50000000e-01] [4.63602093e-01 6.31681322e-01 7.50000000e-01] [5.36397907e-01 3.68318678e-01 7.50000000e-01] [3.68318678e-01 4.63602093e-01 2.50000000e-01] [6.31681322e-01 5.36397907e-01 2.50000000e-01] [7.64407246e-01 6.56989715e-02 2.50000000e-01] [2.35592754e-01 9.34301029e-01 2.50000000e-01] [6.56989715e-02 2.35592754e-01 7.50000000e-01] [9.34301029e-01 7.64407246e-01 7.50000000e-01] [7.35592754e-01 5.65698971e-01 7.50000000e-01] [2.64407246e-01 4.34301029e-01 7.50000000e-01] [4.34301029e-01 7.35592754e-01 2.50000000e-01] [5.65698971e-01 2.64407246e-01 2.50000000e-01]] cellpar = Cell([[10.147185340057346, -3.6579700931761117e-38, 2.860963009880568e-40], [3.395939265411381e-36, 10.147185340057344, 1.3867190404772312e-18], [8.706154883260327e-39, 7.111700810863292e-19, 5.35620934939338]]) forces = [[ 2.00117945e-30 6.39027514e-28 4.81286437e-09] [ 2.12625317e-30 -6.39027514e-28 -4.81286437e-09] [-3.18667606e-09 -3.18667606e-09 9.53015740e-10] [ 3.18667606e-09 3.18667606e-09 9.53015740e-10] [-3.18667606e-09 3.18667606e-09 -9.53015740e-10] [ 3.18667606e-09 -3.18667606e-09 -9.53015740e-10] [-3.58571565e-09 -3.58571565e-09 2.98914170e-09] [ 3.58571565e-09 3.58571565e-09 2.98914170e-09] [-3.58571565e-09 3.58571565e-09 -2.98914170e-09] [ 3.58571565e-09 -3.58571565e-09 -2.98914170e-09] [ 6.02589563e-09 6.02589563e-09 -5.23467166e-09] [-6.02589563e-09 -6.02589563e-09 -5.23467166e-09] [ 6.02589563e-09 -6.02589563e-09 5.23467166e-09] [-6.02589563e-09 6.02589563e-09 5.23467166e-09] [-5.54192205e-09 3.88025346e-10 -7.19072099e-10] [ 5.54192205e-09 -3.88025346e-10 -7.19072099e-10] [ 3.88025346e-10 5.54192205e-09 7.19072099e-10] [-3.88025346e-10 -5.54192205e-09 7.19072099e-10] [ 5.54192205e-09 3.88025346e-10 7.19072099e-10] [-5.54192205e-09 -3.88025346e-10 7.19072099e-10] [-3.88025346e-10 5.54192205e-09 -7.19072099e-10] [ 3.88025346e-10 -5.54192205e-09 -7.19072099e-10] [-1.13601577e-09 -5.74481912e-09 7.30331483e-10] [ 1.13601577e-09 5.74481912e-09 7.30331483e-10] [-5.74481912e-09 1.13601577e-09 -7.30331483e-10] [ 5.74481912e-09 -1.13601577e-09 -7.30331483e-10] [ 1.13601577e-09 -5.74481912e-09 -7.30331483e-10] [-1.13601577e-09 5.74481912e-09 -7.30331483e-10] [ 5.74481912e-09 1.13601577e-09 7.30331483e-10] [-5.74481912e-09 -1.13601577e-09 7.30331483e-10]] stress = [-5.05488094e-11 -5.05488094e-11 -4.51587118e-11 -3.46668477e-30 6.17117304e-50 -2.14630825e-64] energy per atom = -7.981476476222401 =============================================== 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.