element(s): ['Ni', 'Ti'] AFLOW prototype label: A4B3_hR14_148_abf_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.319321', '0.4471723', '0.58019986', '0.058593312', '0.74084837', '0.23942938', '0.10580531', '0.5000153'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.12031935 0.71903214 0.45988051] [0.95767938 0.7817347 0.28175 ]] spacegroup = 148 cell = [[11.3193, 0, 0], [-5.65965, 9.8028013530572, 0], [0, 0, 5.0617]] ========================================= Step Time Energy fmax BFGS: 0 14:54:43 -196.359365 0.754724 BFGS: 1 14:54:43 -196.587582 0.587544 BFGS: 2 14:54:43 -197.013037 0.399966 BFGS: 3 14:54:43 -197.079575 0.394517 BFGS: 4 14:54:44 -197.282263 0.397348 BFGS: 5 14:54:44 -197.385703 0.382672 BFGS: 6 14:54:44 -197.463039 0.387204 BFGS: 7 14:54:44 -197.541650 0.388165 BFGS: 8 14:54:44 -197.637172 0.446732 BFGS: 9 14:54:44 -197.729584 0.465906 BFGS: 10 14:54:44 -197.821904 0.469288 BFGS: 11 14:54:44 -197.914416 0.467040 BFGS: 12 14:54:44 -198.007224 0.462639 BFGS: 13 14:54:44 -198.100514 0.456656 BFGS: 14 14:54:44 -198.194475 0.448465 BFGS: 15 14:54:44 -198.289229 0.437018 BFGS: 16 14:54:44 -198.384788 0.421175 BFGS: 17 14:54:44 -198.481028 0.399813 BFGS: 18 14:54:44 -198.577652 0.371844 BFGS: 19 14:54:44 -198.674135 0.363751 BFGS: 20 14:54:44 -198.769629 0.361369 BFGS: 21 14:54:44 -198.862789 0.381277 BFGS: 22 14:54:44 -198.951435 0.406586 BFGS: 23 14:54:44 -199.031758 0.425900 BFGS: 24 14:54:44 -199.094020 0.432462 BFGS: 25 14:54:44 -199.121478 0.424259 BFGS: 26 14:54:44 -199.175945 0.397119 BFGS: 27 14:54:44 -199.204713 0.377776 BFGS: 28 14:54:44 -199.238831 0.349978 BFGS: 29 14:54:44 -199.272462 0.320748 BFGS: 30 14:54:45 -199.306859 0.292087 BFGS: 31 14:54:45 -199.338606 0.264119 BFGS: 32 14:54:45 -199.363961 0.236185 BFGS: 33 14:54:45 -199.383411 0.207670 BFGS: 34 14:54:45 -199.400297 0.180062 BFGS: 35 14:54:45 -199.418439 0.151584 BFGS: 36 14:54:45 -199.437741 0.121849 BFGS: 37 14:54:45 -199.456639 0.129754 BFGS: 38 14:54:45 -199.474513 0.136903 BFGS: 39 14:54:45 -199.489134 0.141980 BFGS: 40 14:54:45 -199.497440 0.143581 BFGS: 41 14:54:45 -199.502781 0.143363 BFGS: 42 14:54:45 -199.506188 0.141540 BFGS: 43 14:54:45 -199.507960 0.138735 BFGS: 44 14:54:45 -199.508830 0.135951 BFGS: 45 14:54:45 -199.509815 0.131706 BFGS: 46 14:54:45 -199.511884 0.121243 BFGS: 47 14:54:45 -199.515932 0.098481 BFGS: 48 14:54:45 -199.519956 0.076287 BFGS: 49 14:54:45 -199.523984 0.054514 BFGS: 50 14:54:45 -199.527613 0.033984 BFGS: 51 14:54:46 -199.530262 0.020222 BFGS: 52 14:54:46 -199.531155 0.003812 BFGS: 53 14:54:46 -199.531178 0.001616 BFGS: 54 14:54:46 -199.531183 0.000099 BFGS: 55 14:54:46 -199.531183 0.000008 BFGS: 56 14:54:46 -199.531183 0.000001 BFGS: 57 14:54:46 -199.531183 0.000000 BFGS: 58 14:54:46 -199.531183 0.000000 BFGS: 59 14:54:46 -199.531183 0.000000 Minimization converged after 59 steps. Maximum force component: 1.4758861959647702e-09 eV/Angstrom Maximum stress component: 1.2897181577032848e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.37062014e-32 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [1.50708768e-01 7.10797285e-01 5.11919137e-01] [2.89202715e-01 4.39911483e-01 5.11919137e-01] [5.60088517e-01 8.49291232e-01 5.11919137e-01] [8.17375435e-01 4.41306187e-02 8.45252470e-01] [9.55869381e-01 7.73244816e-01 8.45252470e-01] [2.26755184e-01 1.82624565e-01 8.45252470e-01] [4.84042101e-01 3.77463952e-01 1.78585804e-01] [6.22536048e-01 1.06578149e-01 1.78585804e-01] [8.93421851e-01 5.15957899e-01 1.78585804e-01] [8.49291232e-01 2.89202715e-01 4.88080863e-01] [7.10797285e-01 5.60088517e-01 4.88080863e-01] [4.39911483e-01 1.50708768e-01 4.88080863e-01] [5.15957899e-01 6.22536048e-01 8.21414196e-01] [3.77463952e-01 8.93421851e-01 8.21414196e-01] [1.06578149e-01 4.84042101e-01 8.21414196e-01] [1.82624565e-01 9.55869381e-01 1.54747530e-01] [4.41306187e-02 2.26755184e-01 1.54747530e-01] [7.73244816e-01 8.17375435e-01 1.54747530e-01] [9.53751601e-01 7.59608987e-01 3.43632245e-01] [2.40391013e-01 1.94142614e-01 3.43632245e-01] [8.05857386e-01 4.62483986e-02 3.43632245e-01] [6.20418268e-01 9.29423207e-02 6.76965578e-01] [9.07057679e-01 5.27475947e-01 6.76965578e-01] [4.72524053e-01 3.79581732e-01 6.76965578e-01] [2.87084935e-01 4.26275654e-01 1.02989114e-02] [5.73724346e-01 8.60809281e-01 1.02989114e-02] [1.39190719e-01 7.12915065e-01 1.02989114e-02] [4.62483986e-02 2.40391013e-01 6.56367755e-01] [7.59608987e-01 8.05857386e-01 6.56367755e-01] [1.94142614e-01 9.53751601e-01 6.56367755e-01] [7.12915065e-01 5.73724346e-01 9.89701089e-01] [4.26275654e-01 1.39190719e-01 9.89701089e-01] [8.60809281e-01 2.87084935e-01 9.89701089e-01] [3.79581732e-01 9.07057679e-01 3.23034422e-01] [9.29423207e-02 4.72524053e-01 3.23034422e-01] [5.27475947e-01 6.20418268e-01 3.23034422e-01]] cellpar = Cell([[11.279387709840776, -1.280850228351021e-13, 1.7558911744679344e-17], [-5.6396938549202735, 9.768236295856187, 7.453845585241391e-17], [-8.778083188445588e-16, 3.813200998147745e-15, 5.232643882402418]]) forces = [[-6.17907500e-32 -1.07024718e-31 -1.00905573e-48] [-4.94326000e-31 5.61340373e-45 -7.69529945e-49] [-6.17907500e-32 -1.07024718e-31 -1.00905573e-48] [-1.23581500e-31 2.14049437e-31 5.73309471e-32] [-2.51995271e-45 -2.14049437e-31 -1.82572898e-48] [-1.23581500e-31 2.14049437e-31 5.73309471e-32] [-1.00436799e-10 -1.14457065e-10 -6.68981552e-10] [ 1.49341125e-10 -2.97522870e-11 -6.68981552e-10] [-4.89043263e-11 1.44209352e-10 -6.68981552e-10] [-1.00436799e-10 -1.14457065e-10 -6.68981552e-10] [ 1.49341125e-10 -2.97522870e-11 -6.68981552e-10] [-4.89043263e-11 1.44209352e-10 -6.68981552e-10] [-1.00436799e-10 -1.14457065e-10 -6.68981552e-10] [ 1.49341125e-10 -2.97522870e-11 -6.68981552e-10] [-4.89043263e-11 1.44209352e-10 -6.68981552e-10] [ 1.00436799e-10 1.14457065e-10 6.68981552e-10] [-1.49341125e-10 2.97522870e-11 6.68981552e-10] [ 4.89043263e-11 -1.44209352e-10 6.68981552e-10] [ 1.00436799e-10 1.14457065e-10 6.68981552e-10] [-1.49341125e-10 2.97522870e-11 6.68981552e-10] [ 4.89043263e-11 -1.44209352e-10 6.68981552e-10] [ 1.00436799e-10 1.14457065e-10 6.68981552e-10] [-1.49341125e-10 2.97522870e-11 6.68981552e-10] [ 4.89043263e-11 -1.44209352e-10 6.68981552e-10] [-5.92710203e-10 9.86624549e-10 -1.47588620e-09] [-5.58086822e-10 -1.00661437e-09 -1.47588620e-09] [ 1.15079702e-09 1.99898181e-11 -1.47588620e-09] [-5.92710203e-10 9.86624549e-10 -1.47588620e-09] [-5.58086822e-10 -1.00661437e-09 -1.47588620e-09] [ 1.15079702e-09 1.99898181e-11 -1.47588620e-09] [-5.92710203e-10 9.86624549e-10 -1.47588620e-09] [-5.58086822e-10 -1.00661437e-09 -1.47588620e-09] [ 1.15079702e-09 1.99898181e-11 -1.47588620e-09] [ 5.92710203e-10 -9.86624549e-10 1.47588620e-09] [ 5.58086822e-10 1.00661437e-09 1.47588620e-09] [-1.15079702e-09 -1.99898181e-11 1.47588620e-09] [ 5.92710203e-10 -9.86624549e-10 1.47588620e-09] [ 5.58086822e-10 1.00661437e-09 1.47588620e-09] [-1.15079702e-09 -1.99898181e-11 1.47588620e-09] [ 5.92710203e-10 -9.86624549e-10 1.47588620e-09] [ 5.58086822e-10 1.00661437e-09 1.47588620e-09] [-1.15079702e-09 -1.99898181e-11 1.47588620e-09]] stress = [ 1.10102830e-10 1.10102830e-10 1.28971816e-10 -5.64420217e-26 2.68930589e-26 5.22768201e-27] energy per atom = -4.750742459707129 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0