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 14:45:54 -238.760782 0.842263 BFGS: 1 14:45:54 -238.806196 0.828808 BFGS: 2 14:45:54 -238.955306 0.768579 BFGS: 3 14:45:54 -239.059058 0.703646 BFGS: 4 14:45:54 -239.131909 0.634781 BFGS: 5 14:45:54 -239.185936 0.562638 BFGS: 6 14:45:54 -239.230172 0.487666 BFGS: 7 14:45:54 -239.270189 0.410121 BFGS: 8 14:45:54 -239.308540 0.330035 BFGS: 9 14:45:54 -239.345636 0.283493 BFGS: 10 14:45:54 -239.380226 0.221876 BFGS: 11 14:45:54 -239.408746 0.149887 BFGS: 12 14:45:54 -239.419681 0.160841 BFGS: 13 14:45:54 -239.424105 0.139632 BFGS: 14 14:45:54 -239.426543 0.113997 BFGS: 15 14:45:54 -239.428215 0.099735 BFGS: 16 14:45:54 -239.430486 0.091623 BFGS: 17 14:45:54 -239.432296 0.097101 BFGS: 18 14:45:54 -239.433621 0.108254 BFGS: 19 14:45:54 -239.434832 0.116162 BFGS: 20 14:45:54 -239.436420 0.115667 BFGS: 21 14:45:54 -239.438222 0.099448 BFGS: 22 14:45:54 -239.439734 0.071089 BFGS: 23 14:45:54 -239.440805 0.044704 BFGS: 24 14:45:54 -239.441759 0.036006 BFGS: 25 14:45:54 -239.442683 0.026813 BFGS: 26 14:45:54 -239.443275 0.025478 BFGS: 27 14:45:54 -239.443523 0.021807 BFGS: 28 14:45:54 -239.443657 0.017176 BFGS: 29 14:45:54 -239.443800 0.017348 BFGS: 30 14:45:55 -239.443937 0.013151 BFGS: 31 14:45:55 -239.444035 0.014571 BFGS: 32 14:45:55 -239.444106 0.013948 BFGS: 33 14:45:55 -239.444174 0.009291 BFGS: 34 14:45:55 -239.444228 0.004077 BFGS: 35 14:45:55 -239.444251 0.004001 BFGS: 36 14:45:55 -239.444256 0.002830 BFGS: 37 14:45:55 -239.444257 0.002670 BFGS: 38 14:45:55 -239.444260 0.002313 BFGS: 39 14:45:55 -239.444262 0.001846 BFGS: 40 14:45:55 -239.444263 0.001508 BFGS: 41 14:45:55 -239.444263 0.001324 BFGS: 42 14:45:55 -239.444264 0.001096 BFGS: 43 14:45:55 -239.444264 0.000749 BFGS: 44 14:45:55 -239.444265 0.000789 BFGS: 45 14:45:55 -239.444265 0.000821 BFGS: 46 14:45:55 -239.444265 0.000660 BFGS: 47 14:45:55 -239.444266 0.000456 BFGS: 48 14:45:55 -239.444266 0.000490 BFGS: 49 14:45:55 -239.444266 0.000536 BFGS: 50 14:45:55 -239.444266 0.000419 BFGS: 51 14:45:55 -239.444266 0.000264 BFGS: 52 14:45:55 -239.444266 0.000272 BFGS: 53 14:45:55 -239.444266 0.000327 BFGS: 54 14:45:55 -239.444266 0.000262 BFGS: 55 14:45:55 -239.444266 0.000146 BFGS: 56 14:45:55 -239.444266 0.000093 BFGS: 57 14:45:55 -239.444266 0.000126 BFGS: 58 14:45:55 -239.444266 0.000115 BFGS: 59 14:45:55 -239.444266 0.000065 BFGS: 60 14:45:55 -239.444266 0.000015 BFGS: 61 14:45:55 -239.444266 0.000005 BFGS: 62 14:45:55 -239.444266 0.000003 BFGS: 63 14:45:55 -239.444266 0.000003 BFGS: 64 14:45:56 -239.444266 0.000002 BFGS: 65 14:45:56 -239.444266 0.000002 BFGS: 66 14:45:56 -239.444266 0.000001 BFGS: 67 14:45:56 -239.444266 0.000001 BFGS: 68 14:45:56 -239.444266 0.000001 BFGS: 69 14:45:56 -239.444266 0.000001 BFGS: 70 14:45:56 -239.444266 0.000001 BFGS: 71 14:45:56 -239.444266 0.000001 BFGS: 72 14:45:56 -239.444266 0.000001 BFGS: 73 14:45:56 -239.444266 0.000001 BFGS: 74 14:45:56 -239.444266 0.000001 BFGS: 75 14:45:56 -239.444266 0.000001 BFGS: 76 14:45:56 -239.444266 0.000001 BFGS: 77 14:45:56 -239.444266 0.000000 BFGS: 78 14:45:56 -239.444266 0.000000 BFGS: 79 14:45:56 -239.444266 0.000000 BFGS: 80 14:45:56 -239.444266 0.000000 BFGS: 81 14:45:56 -239.444266 0.000000 BFGS: 82 14:45:56 -239.444266 0.000000 BFGS: 83 14:45:56 -239.444266 0.000000 BFGS: 84 14:45:56 -239.444266 0.000000 BFGS: 85 14:45:56 -239.444266 0.000000 BFGS: 86 14:45:56 -239.444266 0.000000 BFGS: 87 14:45:56 -239.444266 0.000000 BFGS: 88 14:45:56 -239.444266 0.000000 BFGS: 89 14:45:56 -239.444266 0.000000 BFGS: 90 14:45:56 -239.444266 0.000000 BFGS: 91 14:45:56 -239.444266 0.000000 BFGS: 92 14:45:56 -239.444266 0.000000 BFGS: 93 14:45:56 -239.444266 0.000000 BFGS: 94 14:45:56 -239.444266 0.000000 BFGS: 95 14:45:56 -239.444266 0.000000 BFGS: 96 14:45:56 -239.444266 0.000000 BFGS: 97 14:45:57 -239.444266 0.000000 BFGS: 98 14:45:57 -239.444266 0.000000 BFGS: 99 14:45:57 -239.444266 0.000000 BFGS: 100 14:45:57 -239.444266 0.000000 BFGS: 101 14:45:57 -239.444266 0.000000 BFGS: 102 14:45:57 -239.444266 0.000000 BFGS: 103 14:45:57 -239.444266 0.000000 BFGS: 104 14:45:57 -239.444266 0.000000 BFGS: 105 14:45:57 -239.444266 0.000000 BFGS: 106 14:45:57 -239.444266 0.000000 BFGS: 107 14:45:57 -239.444266 0.000000 BFGS: 108 14:45:57 -239.444266 0.000000 BFGS: 109 14:45:57 -239.444266 0.000000 BFGS: 110 14:45:57 -239.444266 0.000000 BFGS: 111 14:45:57 -239.444266 0.000000 BFGS: 112 14:45:57 -239.444266 0.000000 BFGS: 113 14:45:57 -239.444266 0.000000 BFGS: 114 14:45:57 -239.444266 0.000000 BFGS: 115 14:45:57 -239.444266 0.000000 BFGS: 116 14:45:57 -239.444266 0.000000 BFGS: 117 14:45:57 -239.444266 0.000000 BFGS: 118 14:45:57 -239.444266 0.000000 BFGS: 119 14:45:57 -239.444266 0.000000 BFGS: 120 14:45:57 -239.444266 0.000000 BFGS: 121 14:45:57 -239.444266 0.000000 BFGS: 122 14:45:57 -239.444266 0.000000 BFGS: 123 14:45:57 -239.444266 0.000000 BFGS: 124 14:45:57 -239.444266 0.000000 BFGS: 125 14:45:57 -239.444266 0.000000 BFGS: 126 14:45:57 -239.444266 0.000000 BFGS: 127 14:45:57 -239.444266 0.000000 BFGS: 128 14:45:57 -239.444266 0.000000 BFGS: 129 14:45:57 -239.444266 0.000000 BFGS: 130 14:45:57 -239.444266 0.000000 BFGS: 131 14:45:58 -239.444266 0.000000 BFGS: 132 14:45:58 -239.444266 0.000000 BFGS: 133 14:45:58 -239.444266 0.000000 BFGS: 134 14:45:58 -239.444266 0.000000 BFGS: 135 14:45:58 -239.444266 0.000000 BFGS: 136 14:45:58 -239.444266 0.000000 BFGS: 137 14:45:58 -239.444266 0.000000 BFGS: 138 14:45:58 -239.444266 0.000000 BFGS: 139 14:45:58 -239.444266 0.000000 BFGS: 140 14:45:58 -239.444266 0.000000 BFGS: 141 14:45:58 -239.444266 0.000000 BFGS: 142 14:45:58 -239.444266 0.000000 BFGS: 143 14:45:58 -239.444266 0.000000 BFGS: 144 14:45:58 -239.444266 0.000000 BFGS: 145 14:45:58 -239.444266 0.000000 BFGS: 146 14:45:58 -239.444266 0.000000 BFGS: 147 14:45:58 -239.444266 0.000000 BFGS: 148 14:45:58 -239.444266 0.000000 BFGS: 149 14:45:58 -239.444266 0.000000 BFGS: 150 14:45:58 -239.444266 0.000000 BFGS: 151 14:45:58 -239.444266 0.000000 BFGS: 152 14:45:58 -239.444266 0.000000 BFGS: 153 14:45:58 -239.444266 0.000000 BFGS: 154 14:45:58 -239.444266 0.000000 BFGS: 155 14:45:58 -239.444266 0.000000 Minimization converged after 155 steps. Maximum force component: 6.89190966007782e-09 eV/Angstrom Maximum stress component: 4.2006195926505035e-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 = [[3.84645668e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 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([[10.147194332658664, 6.33061072623254e-36, 5.296722330258635e-39], [-4.665021142075542e-36, 10.147194332658664, -1.6277902971793647e-18], [1.6118974197589095e-37, -8.340639595381557e-19, 5.35621351713859]]) forces = [[ 2.07404939e-46 -1.07320095e-27 6.89190966e-09] [-2.07404939e-46 1.07307588e-27 -6.89190966e-09] [-1.32007258e-09 -1.32007258e-09 8.53050835e-10] [ 1.32007258e-09 1.32007258e-09 8.53050835e-10] [-1.32007258e-09 1.32007258e-09 -8.53050835e-10] [ 1.32007258e-09 -1.32007258e-09 -8.53050835e-10] [-2.78584548e-09 -2.78584548e-09 4.90464483e-09] [ 2.78584548e-09 2.78584548e-09 4.90464483e-09] [-2.78584548e-09 2.78584548e-09 -4.90464483e-09] [ 2.78584548e-09 -2.78584548e-09 -4.90464483e-09] [ 5.86917553e-09 5.86917553e-09 -4.94239682e-09] [-5.86917553e-09 -5.86917553e-09 -4.94239682e-09] [ 5.86917553e-09 -5.86917553e-09 4.94239682e-09] [-5.86917553e-09 5.86917553e-09 4.94239682e-09] [-4.34253542e-09 2.75948143e-10 -2.09789282e-10] [ 4.34253542e-09 -2.75948143e-10 -2.09789282e-10] [ 2.75948143e-10 4.34253542e-09 2.09789282e-10] [-2.75948143e-10 -4.34253542e-09 2.09789282e-10] [ 4.34253542e-09 2.75948143e-10 2.09789282e-10] [-4.34253542e-09 -2.75948143e-10 2.09789282e-10] [-2.75948143e-10 4.34253542e-09 -2.09789282e-10] [ 2.75948143e-10 -4.34253542e-09 -2.09789282e-10] [-1.01645108e-09 -4.58124089e-09 1.91318518e-10] [ 1.01645108e-09 4.58124089e-09 1.91318518e-10] [-4.58124089e-09 1.01645108e-09 -1.91318518e-10] [ 4.58124089e-09 -1.01645108e-09 -1.91318518e-10] [ 1.01645108e-09 -4.58124089e-09 -1.91318518e-10] [-1.01645108e-09 4.58124089e-09 -1.91318518e-10] [ 4.58124089e-09 1.01645108e-09 1.91318518e-10] [-4.58124089e-09 -1.01645108e-09 1.91318518e-10]] stress = [-4.20061959e-11 -4.20061959e-11 -3.76291058e-11 -4.37530136e-28 7.08706837e-36 3.61974889e-53] energy per atom = -7.981475530939835 =============================================== 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.