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_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== 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 17:56:34 -238.760782 0.842263 BFGS: 1 17:56:34 -238.806196 0.828808 BFGS: 2 17:56:34 -238.955306 0.768579 BFGS: 3 17:56:34 -239.059058 0.703646 BFGS: 4 17:56:35 -239.131909 0.634781 BFGS: 5 17:56:35 -239.185936 0.562638 BFGS: 6 17:56:36 -239.230172 0.487666 BFGS: 7 17:56:36 -239.270189 0.410121 BFGS: 8 17:56:36 -239.308540 0.330035 BFGS: 9 17:56:36 -239.345636 0.283493 BFGS: 10 17:56:37 -239.380226 0.221876 BFGS: 11 17:56:37 -239.408746 0.149887 BFGS: 12 17:56:38 -239.419681 0.160841 BFGS: 13 17:56:38 -239.424105 0.139632 BFGS: 14 17:56:39 -239.426543 0.113997 BFGS: 15 17:56:39 -239.428215 0.099735 BFGS: 16 17:56:39 -239.430486 0.091623 BFGS: 17 17:56:40 -239.432296 0.097101 BFGS: 18 17:56:40 -239.433621 0.108254 BFGS: 19 17:56:40 -239.434832 0.116162 BFGS: 20 17:56:40 -239.436420 0.115667 BFGS: 21 17:56:41 -239.438222 0.099448 BFGS: 22 17:56:41 -239.439734 0.071089 BFGS: 23 17:56:42 -239.440805 0.044704 BFGS: 24 17:56:42 -239.441759 0.036006 BFGS: 25 17:56:42 -239.442683 0.026813 BFGS: 26 17:56:43 -239.443275 0.025478 BFGS: 27 17:56:43 -239.443523 0.021807 BFGS: 28 17:56:44 -239.443657 0.017176 BFGS: 29 17:56:44 -239.443800 0.017348 BFGS: 30 17:56:44 -239.443937 0.013151 BFGS: 31 17:56:45 -239.444035 0.014571 BFGS: 32 17:56:45 -239.444106 0.013948 BFGS: 33 17:56:45 -239.444174 0.009291 BFGS: 34 17:56:46 -239.444228 0.004077 BFGS: 35 17:56:46 -239.444251 0.004001 BFGS: 36 17:56:46 -239.444256 0.002830 BFGS: 37 17:56:46 -239.444257 0.002670 BFGS: 38 17:56:47 -239.444260 0.002313 BFGS: 39 17:56:47 -239.444262 0.001846 BFGS: 40 17:56:47 -239.444263 0.001508 BFGS: 41 17:56:48 -239.444263 0.001324 BFGS: 42 17:56:48 -239.444264 0.001096 BFGS: 43 17:56:48 -239.444264 0.000749 BFGS: 44 17:56:48 -239.444265 0.000789 BFGS: 45 17:56:49 -239.444265 0.000821 BFGS: 46 17:56:49 -239.444265 0.000660 BFGS: 47 17:56:49 -239.444266 0.000456 BFGS: 48 17:56:49 -239.444266 0.000490 BFGS: 49 17:56:49 -239.444266 0.000536 BFGS: 50 17:56:49 -239.444266 0.000419 BFGS: 51 17:56:50 -239.444266 0.000264 BFGS: 52 17:56:50 -239.444266 0.000272 BFGS: 53 17:56:50 -239.444266 0.000327 BFGS: 54 17:56:50 -239.444266 0.000262 BFGS: 55 17:56:51 -239.444266 0.000146 BFGS: 56 17:56:51 -239.444266 0.000093 BFGS: 57 17:56:51 -239.444266 0.000126 BFGS: 58 17:56:51 -239.444266 0.000115 BFGS: 59 17:56:51 -239.444266 0.000065 BFGS: 60 17:56:52 -239.444266 0.000015 BFGS: 61 17:56:52 -239.444266 0.000005 BFGS: 62 17:56:52 -239.444266 0.000003 BFGS: 63 17:56:53 -239.444266 0.000003 BFGS: 64 17:56:53 -239.444266 0.000002 BFGS: 65 17:56:53 -239.444266 0.000002 BFGS: 66 17:56:53 -239.444266 0.000001 BFGS: 67 17:56:53 -239.444266 0.000001 BFGS: 68 17:56:54 -239.444266 0.000001 BFGS: 69 17:56:54 -239.444266 0.000001 BFGS: 70 17:56:54 -239.444266 0.000001 BFGS: 71 17:56:54 -239.444266 0.000001 BFGS: 72 17:56:54 -239.444266 0.000001 BFGS: 73 17:56:54 -239.444266 0.000001 BFGS: 74 17:56:54 -239.444266 0.000001 BFGS: 75 17:56:54 -239.444266 0.000001 BFGS: 76 17:56:54 -239.444266 0.000001 BFGS: 77 17:56:54 -239.444266 0.000000 BFGS: 78 17:56:54 -239.444266 0.000000 BFGS: 79 17:56:54 -239.444266 0.000000 BFGS: 80 17:56:54 -239.444266 0.000000 BFGS: 81 17:56:54 -239.444266 0.000000 BFGS: 82 17:56:54 -239.444266 0.000000 BFGS: 83 17:56:54 -239.444266 0.000000 BFGS: 84 17:56:54 -239.444266 0.000000 BFGS: 85 17:56:54 -239.444266 0.000000 BFGS: 86 17:56:54 -239.444266 0.000000 BFGS: 87 17:56:54 -239.444266 0.000000 BFGS: 88 17:56:54 -239.444266 0.000000 BFGS: 89 17:56:54 -239.444266 0.000000 BFGS: 90 17:56:55 -239.444266 0.000000 BFGS: 91 17:56:55 -239.444266 0.000000 BFGS: 92 17:56:55 -239.444266 0.000000 BFGS: 93 17:56:55 -239.444266 0.000000 BFGS: 94 17:56:55 -239.444266 0.000000 BFGS: 95 17:56:55 -239.444266 0.000000 BFGS: 96 17:56:55 -239.444266 0.000000 BFGS: 97 17:56:55 -239.444266 0.000000 BFGS: 98 17:56:55 -239.444266 0.000000 BFGS: 99 17:56:56 -239.444266 0.000000 BFGS: 100 17:56:56 -239.444266 0.000000 BFGS: 101 17:56:56 -239.444266 0.000000 BFGS: 102 17:56:56 -239.444266 0.000000 BFGS: 103 17:56:56 -239.444266 0.000000 BFGS: 104 17:56:56 -239.444266 0.000000 BFGS: 105 17:56:56 -239.444266 0.000000 BFGS: 106 17:56:56 -239.444266 0.000000 BFGS: 107 17:56:56 -239.444266 0.000000 BFGS: 108 17:56:56 -239.444266 0.000000 BFGS: 109 17:56:57 -239.444266 0.000000 BFGS: 110 17:56:57 -239.444266 0.000000 BFGS: 111 17:56:57 -239.444266 0.000000 BFGS: 112 17:56:57 -239.444266 0.000000 BFGS: 113 17:56:57 -239.444266 0.000000 BFGS: 114 17:56:57 -239.444266 0.000000 BFGS: 115 17:56:57 -239.444266 0.000000 BFGS: 116 17:56:57 -239.444266 0.000000 BFGS: 117 17:56:57 -239.444266 0.000000 BFGS: 118 17:56:57 -239.444266 0.000000 BFGS: 119 17:56:57 -239.444266 0.000000 BFGS: 120 17:56:57 -239.444266 0.000000 BFGS: 121 17:56:58 -239.444266 0.000000 BFGS: 122 17:56:58 -239.444266 0.000000 BFGS: 123 17:56:58 -239.444266 0.000000 BFGS: 124 17:56:58 -239.444266 0.000000 BFGS: 125 17:56:58 -239.444266 0.000000 BFGS: 126 17:56:58 -239.444266 0.000000 BFGS: 127 17:56:58 -239.444266 0.000000 BFGS: 128 17:56:58 -239.444266 0.000000 BFGS: 129 17:56:58 -239.444266 0.000000 BFGS: 130 17:56:58 -239.444266 0.000000 BFGS: 131 17:56:58 -239.444266 0.000000 BFGS: 132 17:56:58 -239.444266 0.000000 BFGS: 133 17:56:59 -239.444266 0.000000 BFGS: 134 17:56:59 -239.444266 0.000000 BFGS: 135 17:56:59 -239.444266 0.000000 BFGS: 136 17:56:59 -239.444266 0.000000 BFGS: 137 17:56:59 -239.444266 0.000000 BFGS: 138 17:56:59 -239.444266 0.000000 BFGS: 139 17:56:59 -239.444266 0.000000 BFGS: 140 17:56:59 -239.444266 0.000000 BFGS: 141 17:56:59 -239.444266 0.000000 BFGS: 142 17:57:00 -239.444266 0.000000 BFGS: 143 17:57:00 -239.444266 0.000000 BFGS: 144 17:57:00 -239.444266 0.000000 BFGS: 145 17:57:00 -239.444266 0.000000 BFGS: 146 17:57:00 -239.444266 0.000000 BFGS: 147 17:57:00 -239.444266 0.000000 BFGS: 148 17:57:00 -239.444266 0.000000 BFGS: 149 17:57:00 -239.444266 0.000000 BFGS: 150 17:57:00 -239.444266 0.000000 BFGS: 151 17:57:01 -239.444266 0.000000 BFGS: 152 17:57:01 -239.444266 0.000000 BFGS: 153 17:57:01 -239.444266 0.000000 BFGS: 154 17:57:01 -239.444266 0.000000 BFGS: 155 17:57:01 -239.444266 0.000000 Minimization converged after 155 steps. Maximum force component: 6.891913580568021e-09 eV/Angstrom Maximum stress component: 4.200523214700501e-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 = [[1.99437038e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.31222945e-32 2.50000000e-01] [8.16944600e-01 3.16944600e-01 3.96515499e-04] [1.83055400e-01 6.83055400e-01 3.96515499e-04] [3.16944600e-01 1.83055400e-01 9.99603485e-01] [6.83055400e-01 8.16944600e-01 9.99603485e-01] [6.01249004e-01 1.01249004e-01 7.50000000e-01] [3.98750996e-01 8.98750996e-01 7.50000000e-01] [1.01249004e-01 3.98750996e-01 2.50000000e-01] [8.98750996e-01 6.01249004e-01 2.50000000e-01] [1.83055400e-01 6.83055400e-01 4.99603485e-01] [8.16944600e-01 3.16944600e-01 4.99603485e-01] [6.83055400e-01 8.16944600e-01 5.00396515e-01] [3.16944600e-01 1.83055400e-01 5.00396515e-01] [3.63995369e-02 1.31681648e-01 2.50000000e-01] [9.63600463e-01 8.68318352e-01 2.50000000e-01] [1.31681648e-01 9.63600463e-01 7.50000000e-01] [8.68318352e-01 3.63995369e-02 7.50000000e-01] [4.63600463e-01 6.31681648e-01 7.50000000e-01] [5.36399537e-01 3.68318352e-01 7.50000000e-01] [3.68318352e-01 4.63600463e-01 2.50000000e-01] [6.31681648e-01 5.36399537e-01 2.50000000e-01] [7.64407999e-01 6.57002892e-02 2.50000000e-01] [2.35592001e-01 9.34299711e-01 2.50000000e-01] [6.57002892e-02 2.35592001e-01 7.50000000e-01] [9.34299711e-01 7.64407999e-01 7.50000000e-01] [7.35592001e-01 5.65700289e-01 7.50000000e-01] [2.64407999e-01 4.34299711e-01 7.50000000e-01] [4.34299711e-01 7.35592001e-01 2.50000000e-01] [5.65700289e-01 2.64407999e-01 2.50000000e-01]] cellpar = Cell([[10.147194332658668, 7.2703678309216085e-37, 3.3286741782532145e-40], [-7.540197679925646e-36, 10.147194332658668, -5.443032601921307e-19], [3.1348422314782446e-38, -2.796055909815056e-19, 5.356213517138591]]) forces = [[ 4.03364460e-47 -3.59772358e-28 6.89191358e-09] [-4.03364460e-47 3.59772358e-28 -6.89191358e-09] [-1.32006607e-09 -1.32006607e-09 8.53037932e-10] [ 1.32006607e-09 1.32006607e-09 8.53037932e-10] [-1.32006607e-09 1.32006607e-09 -8.53037932e-10] [ 1.32006607e-09 -1.32006607e-09 -8.53037932e-10] [-2.78584879e-09 -2.78584879e-09 4.90464784e-09] [ 2.78584879e-09 2.78584879e-09 4.90464784e-09] [-2.78584879e-09 2.78584879e-09 -4.90464784e-09] [ 2.78584879e-09 -2.78584879e-09 -4.90464784e-09] [ 5.86917074e-09 5.86917074e-09 -4.94238607e-09] [-5.86917074e-09 -5.86917074e-09 -4.94238607e-09] [ 5.86917074e-09 -5.86917074e-09 4.94238607e-09] [-5.86917074e-09 5.86917074e-09 4.94238607e-09] [-4.34253936e-09 2.75935888e-10 -2.09793754e-10] [ 4.34253936e-09 -2.75935888e-10 -2.09793754e-10] [ 2.75935888e-10 4.34253936e-09 2.09793754e-10] [-2.75935888e-10 -4.34253936e-09 2.09793754e-10] [ 4.34253936e-09 2.75935888e-10 2.09793754e-10] [-4.34253936e-09 -2.75935888e-10 2.09793754e-10] [-2.75935888e-10 4.34253936e-09 -2.09793754e-10] [ 2.75935888e-10 -4.34253936e-09 -2.09793754e-10] [-1.01645569e-09 -4.58125438e-09 1.91318224e-10] [ 1.01645569e-09 4.58125438e-09 1.91318224e-10] [-4.58125438e-09 1.01645569e-09 -1.91318224e-10] [ 4.58125438e-09 -1.01645569e-09 -1.91318224e-10] [ 1.01645569e-09 -4.58125438e-09 -1.91318224e-10] [-1.01645569e-09 4.58125438e-09 -1.91318224e-10] [ 4.58125438e-09 1.01645569e-09 1.91318224e-10] [-4.58125438e-09 -1.01645569e-09 1.91318224e-10]] stress = [-4.20052321e-11 -4.20052321e-11 -3.76284241e-11 -6.14579353e-29 1.84483159e-49 1.89946495e-63] energy per atom = -7.981475530939836 =============================================== 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.