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: Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_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 17:42:48 -238.760782 0.8423 BFGS: 1 17:42:48 -238.806196 0.8288 BFGS: 2 17:42:48 -238.955305 0.7686 BFGS: 3 17:42:48 -239.059058 0.7036 BFGS: 4 17:42:49 -239.131908 0.6348 BFGS: 5 17:42:49 -239.185936 0.5626 BFGS: 6 17:42:49 -239.230172 0.4877 BFGS: 7 17:42:49 -239.270189 0.4101 BFGS: 8 17:42:49 -239.308539 0.3300 BFGS: 9 17:42:49 -239.345634 0.2835 BFGS: 10 17:42:49 -239.380224 0.2219 BFGS: 11 17:42:49 -239.408744 0.1499 BFGS: 12 17:42:49 -239.419680 0.1608 BFGS: 13 17:42:49 -239.424105 0.1396 BFGS: 14 17:42:49 -239.426542 0.1140 BFGS: 15 17:42:49 -239.428214 0.0997 BFGS: 16 17:42:50 -239.430486 0.0916 BFGS: 17 17:42:50 -239.432295 0.0971 BFGS: 18 17:42:50 -239.433620 0.1083 BFGS: 19 17:42:50 -239.434831 0.1162 BFGS: 20 17:42:50 -239.436421 0.1157 BFGS: 21 17:42:50 -239.438222 0.0994 BFGS: 22 17:42:50 -239.439733 0.0711 BFGS: 23 17:42:50 -239.440805 0.0447 BFGS: 24 17:42:50 -239.441759 0.0360 BFGS: 25 17:42:50 -239.442682 0.0268 BFGS: 26 17:42:50 -239.443275 0.0255 BFGS: 27 17:42:50 -239.443523 0.0218 BFGS: 28 17:42:50 -239.443657 0.0172 BFGS: 29 17:42:50 -239.443799 0.0174 BFGS: 30 17:42:50 -239.443936 0.0131 BFGS: 31 17:42:50 -239.444034 0.0146 BFGS: 32 17:42:50 -239.444105 0.0139 BFGS: 33 17:42:50 -239.444173 0.0093 BFGS: 34 17:42:50 -239.444228 0.0041 BFGS: 35 17:42:50 -239.444250 0.0040 BFGS: 36 17:42:50 -239.444255 0.0028 BFGS: 37 17:42:50 -239.444257 0.0027 BFGS: 38 17:42:50 -239.444259 0.0023 BFGS: 39 17:42:50 -239.444261 0.0018 BFGS: 40 17:42:50 -239.444262 0.0015 BFGS: 41 17:42:50 -239.444263 0.0013 BFGS: 42 17:42:50 -239.444263 0.0011 BFGS: 43 17:42:50 -239.444264 0.0007 BFGS: 44 17:42:51 -239.444265 0.0008 BFGS: 45 17:42:51 -239.444265 0.0008 BFGS: 46 17:42:51 -239.444265 0.0007 BFGS: 47 17:42:51 -239.444265 0.0005 BFGS: 48 17:42:51 -239.444265 0.0005 BFGS: 49 17:42:51 -239.444265 0.0005 BFGS: 50 17:42:51 -239.444265 0.0004 BFGS: 51 17:42:51 -239.444265 0.0003 BFGS: 52 17:42:51 -239.444265 0.0003 BFGS: 53 17:42:51 -239.444265 0.0003 BFGS: 54 17:42:51 -239.444265 0.0003 BFGS: 55 17:42:51 -239.444265 0.0001 BFGS: 56 17:42:51 -239.444265 0.0001 BFGS: 57 17:42:51 -239.444265 0.0001 BFGS: 58 17:42:51 -239.444265 0.0001 BFGS: 59 17:42:51 -239.444265 0.0001 BFGS: 60 17:42:51 -239.444265 0.0000 BFGS: 61 17:42:51 -239.444265 0.0000 BFGS: 62 17:42:51 -239.444265 0.0000 BFGS: 63 17:42:51 -239.444265 0.0000 BFGS: 64 17:42:51 -239.444265 0.0000 BFGS: 65 17:42:51 -239.444265 0.0000 BFGS: 66 17:42:51 -239.444265 0.0000 BFGS: 67 17:42:51 -239.444265 0.0000 BFGS: 68 17:42:51 -239.444265 0.0000 BFGS: 69 17:42:51 -239.444265 0.0000 BFGS: 70 17:42:51 -239.444265 0.0000 BFGS: 71 17:42:51 -239.444265 0.0000 BFGS: 72 17:42:51 -239.444265 0.0000 BFGS: 73 17:42:51 -239.444265 0.0000 BFGS: 74 17:42:51 -239.444265 0.0000 BFGS: 75 17:42:51 -239.444265 0.0000 BFGS: 76 17:42:51 -239.444265 0.0000 BFGS: 77 17:42:52 -239.444265 0.0000 BFGS: 78 17:42:52 -239.444265 0.0000 BFGS: 79 17:42:52 -239.444265 0.0000 BFGS: 80 17:42:52 -239.444265 0.0000 BFGS: 81 17:42:52 -239.444265 0.0000 BFGS: 82 17:42:52 -239.444265 0.0000 BFGS: 83 17:42:52 -239.444265 0.0000 BFGS: 84 17:42:52 -239.444265 0.0000 BFGS: 85 17:42:52 -239.444265 0.0000 BFGS: 86 17:42:52 -239.444265 0.0000 BFGS: 87 17:42:52 -239.444265 0.0000 BFGS: 88 17:42:52 -239.444265 0.0000 BFGS: 89 17:42:52 -239.444265 0.0000 BFGS: 90 17:42:52 -239.444265 0.0000 BFGS: 91 17:42:52 -239.444265 0.0000 BFGS: 92 17:42:52 -239.444265 0.0000 BFGS: 93 17:42:52 -239.444265 0.0000 BFGS: 94 17:42:52 -239.444265 0.0000 BFGS: 95 17:42:52 -239.444265 0.0000 BFGS: 96 17:42:52 -239.444265 0.0000 BFGS: 97 17:42:52 -239.444265 0.0000 BFGS: 98 17:42:52 -239.444265 0.0000 BFGS: 99 17:42:52 -239.444265 0.0000 BFGS: 100 17:42:52 -239.444265 0.0000 BFGS: 101 17:42:52 -239.444265 0.0000 BFGS: 102 17:42:52 -239.444265 0.0000 BFGS: 103 17:42:52 -239.444265 0.0000 BFGS: 104 17:42:52 -239.444265 0.0000 BFGS: 105 17:42:52 -239.444265 0.0000 BFGS: 106 17:42:52 -239.444265 0.0000 BFGS: 107 17:42:52 -239.444265 0.0000 BFGS: 108 17:42:52 -239.444265 0.0000 BFGS: 109 17:42:52 -239.444265 0.0000 BFGS: 110 17:42:52 -239.444265 0.0000 BFGS: 111 17:42:52 -239.444265 0.0000 BFGS: 112 17:42:52 -239.444265 0.0000 BFGS: 113 17:42:52 -239.444265 0.0000 BFGS: 114 17:42:52 -239.444265 0.0000 BFGS: 115 17:42:52 -239.444265 0.0000 BFGS: 116 17:42:52 -239.444265 0.0000 BFGS: 117 17:42:52 -239.444265 0.0000 BFGS: 118 17:42:52 -239.444265 0.0000 BFGS: 119 17:42:52 -239.444265 0.0000 BFGS: 120 17:42:52 -239.444265 0.0000 BFGS: 121 17:42:52 -239.444265 0.0000 BFGS: 122 17:42:52 -239.444265 0.0000 BFGS: 123 17:42:52 -239.444265 0.0000 BFGS: 124 17:42:52 -239.444265 0.0000 BFGS: 125 17:42:53 -239.444265 0.0000 BFGS: 126 17:42:53 -239.444265 0.0000 BFGS: 127 17:42:53 -239.444265 0.0000 BFGS: 128 17:42:53 -239.444265 0.0000 BFGS: 129 17:42:53 -239.444265 0.0000 BFGS: 130 17:42:53 -239.444265 0.0000 BFGS: 131 17:42:53 -239.444265 0.0000 BFGS: 132 17:42:53 -239.444265 0.0000 BFGS: 133 17:42:53 -239.444265 0.0000 BFGS: 134 17:42:53 -239.444265 0.0000 BFGS: 135 17:42:53 -239.444265 0.0000 BFGS: 136 17:42:53 -239.444265 0.0000 BFGS: 137 17:42:53 -239.444265 0.0000 BFGS: 138 17:42:53 -239.444265 0.0000 BFGS: 139 17:42:53 -239.444265 0.0000 BFGS: 140 17:42:53 -239.444265 0.0000 BFGS: 141 17:42:53 -239.444265 0.0000 BFGS: 142 17:42:53 -239.444265 0.0000 BFGS: 143 17:42:53 -239.444265 0.0000 BFGS: 144 17:42:53 -239.444265 0.0000 BFGS: 145 17:42:53 -239.444265 0.0000 BFGS: 146 17:42:53 -239.444265 0.0000 BFGS: 147 17:42:53 -239.444265 0.0000 BFGS: 148 17:42:53 -239.444265 0.0000 BFGS: 149 17:42:53 -239.444265 0.0000 BFGS: 150 17:42:53 -239.444265 0.0000 BFGS: 151 17:42:53 -239.444265 0.0000 BFGS: 152 17:42:53 -239.444265 0.0000 BFGS: 153 17:42:53 -239.444265 0.0000 BFGS: 154 17:42:53 -239.444265 0.0000 BFGS: 155 17:42:53 -239.444265 0.0000 Minimization converged after 155 steps. Maximum force component: 6.892452552557119e-09 eV/Angstrom Maximum stress component: 4.2257700947859926e-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 = [[9.78926824e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [8.16944623e-01 3.16944623e-01 3.96504134e-04] [1.83055377e-01 6.83055377e-01 3.96504134e-04] [3.16944623e-01 1.83055377e-01 9.99603496e-01] [6.83055377e-01 8.16944623e-01 9.99603496e-01] [6.01248988e-01 1.01248988e-01 7.50000000e-01] [3.98751012e-01 8.98751012e-01 7.50000000e-01] [1.01248988e-01 3.98751012e-01 2.50000000e-01] [8.98751012e-01 6.01248988e-01 2.50000000e-01] [1.83055377e-01 6.83055377e-01 4.99603496e-01] [8.16944623e-01 3.16944623e-01 4.99603496e-01] [6.83055377e-01 8.16944623e-01 5.00396504e-01] [3.16944623e-01 1.83055377e-01 5.00396504e-01] [3.63995319e-02 1.31681647e-01 2.50000000e-01] [9.63600468e-01 8.68318353e-01 2.50000000e-01] [1.31681647e-01 9.63600468e-01 7.50000000e-01] [8.68318353e-01 3.63995319e-02 7.50000000e-01] [4.63600468e-01 6.31681647e-01 7.50000000e-01] [5.36399532e-01 3.68318353e-01 7.50000000e-01] [3.68318353e-01 4.63600468e-01 2.50000000e-01] [6.31681647e-01 5.36399532e-01 2.50000000e-01] [7.64407992e-01 6.57002684e-02 2.50000000e-01] [2.35592008e-01 9.34299732e-01 2.50000000e-01] [6.57002684e-02 2.35592008e-01 7.50000000e-01] [9.34299732e-01 7.64407992e-01 7.50000000e-01] [7.35592008e-01 5.65700268e-01 7.50000000e-01] [2.64407992e-01 4.34299732e-01 7.50000000e-01] [4.34299732e-01 7.35592008e-01 2.50000000e-01] [5.65700268e-01 2.64407992e-01 2.50000000e-01]] cellpar = Cell([[10.147192957684021, -4.7750328898781425e-36, 8.06481310841312e-39], [7.470816393111497e-36, 10.147192957684021, 4.564156082599706e-19], [2.914695283737222e-37, 2.456330580774353e-19, 5.356212777011296]]) forces = [[-4.45575447e-31 3.16584489e-28 6.89245255e-09] [-5.00295239e-31 -3.17084784e-28 -6.89245255e-09] [-1.33656890e-09 -1.33656890e-09 8.44941452e-10] [ 1.33656890e-09 1.33656890e-09 8.44941452e-10] [-1.33656890e-09 1.33656890e-09 -8.44941452e-10] [ 1.33656890e-09 -1.33656890e-09 -8.44941452e-10] [-2.79381151e-09 -2.79381151e-09 4.90129339e-09] [ 2.79381151e-09 2.79381151e-09 4.90129339e-09] [-2.79381151e-09 2.79381151e-09 -4.90129339e-09] [ 2.79381151e-09 -2.79381151e-09 -4.90129339e-09] [ 5.88570614e-09 5.88570614e-09 -4.94465506e-09] [-5.88570614e-09 -5.88570614e-09 -4.94465506e-09] [ 5.88570614e-09 -5.88570614e-09 4.94465506e-09] [-5.88570614e-09 5.88570614e-09 4.94465506e-09] [-4.36058740e-09 2.72715401e-10 -2.12531273e-10] [ 4.36058740e-09 -2.72715401e-10 -2.12531273e-10] [ 2.72715401e-10 4.36058740e-09 2.12531273e-10] [-2.72715401e-10 -4.36058740e-09 2.12531273e-10] [ 4.36058740e-09 2.72715401e-10 2.12531273e-10] [-4.36058740e-09 -2.72715401e-10 2.12531273e-10] [-2.72715401e-10 4.36058740e-09 -2.12531273e-10] [ 2.72715401e-10 -4.36058740e-09 -2.12531273e-10] [-1.00762289e-09 -4.59425596e-09 1.97475391e-10] [ 1.00762289e-09 4.59425596e-09 1.97475391e-10] [-4.59425596e-09 1.00762289e-09 -1.97475391e-10] [ 4.59425596e-09 -1.00762289e-09 -1.97475391e-10] [ 1.00762289e-09 -4.59425596e-09 -1.97475391e-10] [-1.00762289e-09 4.59425596e-09 -1.97475391e-10] [ 4.59425596e-09 1.00762289e-09 1.97475391e-10] [-4.59425596e-09 -1.00762289e-09 1.97475391e-10]] stress = [-4.22577009e-11 -4.22577009e-11 -3.78364453e-11 5.86442953e-28 -4.53572500e-34 1.69047008e-63] energy per atom = -7.981476516139542 =============================================== 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.