element(s): ['H'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['4.651', '0.79916147'] Parameter values for parameter set 1: ['3.302', '1.6282556'] Parameter values for parameter set 2: ['3.446', '1.6268717'] Parameter values for parameter set 3: ['3.5577', '1.6337803'] model name: EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.651, 0, 0], [-2.3255, 4.0278841530014, 0], [0, 0, 3.7169]] ========================================= Step Time Energy fmax BFGS: 0 14:57:18 -0.757101 0.6795 BFGS: 1 14:57:18 -0.772916 0.6918 BFGS: 2 14:57:18 -0.858928 0.7566 BFGS: 3 14:57:18 -0.952728 0.8226 BFGS: 4 14:57:18 -1.056796 0.9159 BFGS: 5 14:57:18 -1.191693 1.0974 BFGS: 6 14:57:18 -1.355615 1.4182 BFGS: 7 14:57:18 -1.556852 1.9168 BFGS: 8 14:57:18 -1.746261 1.6993 BFGS: 9 14:57:18 -1.911415 1.4234 BFGS: 10 14:57:18 -2.083943 1.4187 BFGS: 11 14:57:18 -2.255024 1.3456 BFGS: 12 14:57:18 -2.416411 1.1692 BFGS: 13 14:57:18 -2.563472 1.0948 BFGS: 14 14:57:18 -2.668761 0.8929 BFGS: 15 14:57:18 -2.772248 0.6774 BFGS: 16 14:57:18 -2.740253 1.6215 BFGS: 17 14:57:18 -2.786312 0.5007 BFGS: 18 14:57:18 -2.790064 0.3733 BFGS: 19 14:57:18 -2.801545 0.2657 BFGS: 20 14:57:18 -2.816774 0.3106 BFGS: 21 14:57:18 -2.836795 0.4249 BFGS: 22 14:57:18 -2.892029 0.6580 BFGS: 23 14:57:18 -2.957661 0.6293 BFGS: 24 14:57:18 -3.016346 0.7418 BFGS: 25 14:57:18 -3.082546 0.8417 BFGS: 26 14:57:18 -3.153789 0.9180 BFGS: 27 14:57:18 -3.236026 0.9565 BFGS: 28 14:57:18 -3.320062 0.7291 BFGS: 29 14:57:18 -3.371531 0.9653 BFGS: 30 14:57:18 -3.421629 1.0071 BFGS: 31 14:57:18 -3.468148 0.8330 BFGS: 32 14:57:18 -3.492023 0.7113 BFGS: 33 14:57:18 -3.504521 0.5701 BFGS: 34 14:57:18 -3.523582 0.1519 BFGS: 35 14:57:18 -3.525346 0.0306 BFGS: 36 14:57:18 -3.525380 0.0009 BFGS: 37 14:57:18 -3.525380 0.0000 BFGS: 38 14:57:18 -3.525380 0.0000 BFGS: 39 14:57:18 -3.525380 0.0000 Minimization converged after 39 steps. Maximum force component: 8.19570256667293e-33 eV/Angstrom Maximum stress component: 7.98848380363045e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.303330997735984, 2.1504293738458837e-17, -3.565481340888077e-35], [-1.151665498867992, 1.9947431573635162, -7.193105804336365e-35], [-2.3627082509468305e-35, -1.633773564737124e-34, 3.8518580945403427]]) forces = [[-4.73179108e-33 -8.19570257e-33 4.42032750e-67] [ 4.73179108e-33 8.19570257e-33 -4.42032750e-67]] stress = [-6.80058783e-12 -6.80058783e-12 -7.98848380e-12 1.06947820e-33 1.35627496e-46 -3.75204959e-27] energy per atom = -1.762689898528755 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.302, 0, 0], [-1.651, 2.8596158832962, 0], [0, 0, 5.3765]] ========================================= Step Time Energy fmax BFGS: 0 14:57:19 -1.188106 0.9015 BFGS: 1 14:57:19 -1.223373 0.9359 BFGS: 2 14:57:19 -1.372662 1.2081 BFGS: 3 14:57:19 -1.531797 1.1950 BFGS: 4 14:57:19 -1.717324 1.6918 BFGS: 5 14:57:19 -1.982679 1.9638 BFGS: 6 14:57:19 -2.208823 1.4990 BFGS: 7 14:57:19 -2.431310 1.5435 BFGS: 8 14:57:19 -2.690526 2.3693 BFGS: 9 14:57:19 -2.934024 1.6507 BFGS: 10 14:57:19 -3.176391 1.6004 BFGS: 11 14:57:19 -3.363484 1.0726 BFGS: 12 14:57:19 -3.481871 0.4952 BFGS: 13 14:57:19 -3.520748 0.2025 BFGS: 14 14:57:19 -3.521095 0.3387 BFGS: 15 14:57:19 -3.522998 0.1789 BFGS: 16 14:57:19 -3.523877 0.1219 BFGS: 17 14:57:19 -3.525354 0.0230 BFGS: 18 14:57:19 -3.525379 0.0038 BFGS: 19 14:57:19 -3.525380 0.0003 BFGS: 20 14:57:19 -3.525380 0.0000 BFGS: 21 14:57:19 -3.525380 0.0000 BFGS: 22 14:57:19 -3.525380 0.0000 Minimization converged after 22 steps. Maximum force component: 2.36589554153216e-32 eV/Angstrom Maximum stress component: 1.274834374574635e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.3033309977348106, 1.1993854488844664e-16, 1.5899514899624102e-35], [-1.1516654988674053, 1.994743157362503, 9.952871450088098e-36], [8.201204661676375e-36, -2.986624875427901e-35, 3.85185809452934]]) forces = [[-2.36589554e-32 8.19570257e-33 -8.97582305e-68] [ 2.36589554e-32 -8.19570257e-33 8.97582305e-68]] stress = [-9.44394616e-12 -9.44394616e-12 -1.27483437e-11 1.49658890e-45 6.12272524e-46 -2.75904485e-27] energy per atom = -1.7626898985287547 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.446, 0, 0], [-1.723, 2.9843235414412, 0], [0, 0, 5.6062]] ========================================= Step Time Energy fmax BFGS: 0 14:57:20 -0.972409 0.7937 BFGS: 1 14:57:20 -0.999694 0.8130 BFGS: 2 14:57:20 -1.128069 0.9012 BFGS: 3 14:57:20 -1.270907 1.0870 BFGS: 4 14:57:20 -1.432661 1.3014 BFGS: 5 14:57:20 -1.600637 1.2421 BFGS: 6 14:57:20 -1.838941 2.0914 BFGS: 7 14:57:20 -2.105030 1.5717 BFGS: 8 14:57:20 -2.332690 1.5957 BFGS: 9 14:57:20 -2.579905 2.2050 BFGS: 10 14:57:20 -2.852605 2.1583 BFGS: 11 14:57:20 -3.090363 1.7979 BFGS: 12 14:57:20 -3.311301 1.2386 BFGS: 13 14:57:20 -3.459242 0.6942 BFGS: 14 14:57:20 -3.518384 0.2534 BFGS: 15 14:57:20 -3.520110 0.3739 BFGS: 16 14:57:20 -3.521960 0.2261 BFGS: 17 14:57:20 -3.523631 0.1201 BFGS: 18 14:57:20 -3.525302 0.0410 BFGS: 19 14:57:20 -3.525377 0.0077 BFGS: 20 14:57:20 -3.525380 0.0010 BFGS: 21 14:57:20 -3.525380 0.0000 BFGS: 22 14:57:20 -3.525380 0.0000 BFGS: 23 14:57:20 -3.525380 0.0000 Minimization converged after 23 steps. Maximum force component: 3.165187774222289e-32 eV/Angstrom Maximum stress component: 3.394549723006201e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.3033309977406407, 1.2582409390171279e-16, 5.258295633420821e-36], [-1.1516654988703203, 1.9947431573675523, 1.575694926332271e-35], [2.9446776216164e-35, 6.530819279138867e-35, 3.8518580945548213]]) forces = [[-9.67423367e-50 4.09785128e-33 -3.16518777e-32] [ 7.09768662e-33 -4.09785128e-33 3.16518777e-32]] stress = [-1.77393077e-13 -1.77393077e-13 -3.39454972e-13 -2.67369551e-33 -4.63097646e-34 -2.67102874e-29] energy per atom = -1.7626898985287531 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.5577, 0, 0], [-1.77885, 3.0810585790439, 0], [0, 0, 5.8125]] ========================================= Step Time Energy fmax BFGS: 0 14:57:20 -0.822609 0.7060 BFGS: 1 14:57:20 -0.844219 0.7228 BFGS: 2 14:57:20 -0.959090 0.8101 BFGS: 3 14:57:20 -1.087509 0.9032 BFGS: 4 14:57:21 -1.230230 1.0041 BFGS: 5 14:57:21 -1.393808 1.3200 BFGS: 6 14:57:21 -1.567456 1.2706 BFGS: 7 14:57:21 -1.796875 2.0927 BFGS: 8 14:57:21 -2.076814 1.7408 BFGS: 9 14:57:21 -2.310514 1.6426 BFGS: 10 14:57:21 -2.559608 2.1265 BFGS: 11 14:57:21 -2.846271 2.3569 BFGS: 12 14:57:21 -3.093402 1.8534 BFGS: 13 14:57:21 -3.317687 1.2854 BFGS: 14 14:57:21 -3.466007 0.6865 BFGS: 15 14:57:21 -3.521528 0.1700 BFGS: 16 14:57:21 -3.522461 0.2597 BFGS: 17 14:57:21 -3.523850 0.1894 BFGS: 18 14:57:21 -3.525378 0.0065 BFGS: 19 14:57:21 -3.525380 0.0015 BFGS: 20 14:57:21 -3.525380 0.0000 BFGS: 21 14:57:21 -3.525380 0.0000 BFGS: 22 14:57:21 -3.525380 0.0000 Minimization converged after 22 steps. Maximum force component: 2.779927261322085e-32 eV/Angstrom Maximum stress component: 1.3394207079422396e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.3033309977528704, 5.1612919617437294e-17, 6.188809899191508e-36], [-1.1516654988764352, 1.994743157378143, 3.139028852720389e-36], [8.665498452078322e-36, 2.682742196461305e-35, 3.851858094564113]]) forces = [[ 2.72077987e-32 -6.14677693e-33 5.38962635e-68] [-2.77992726e-32 2.35626449e-32 -1.06211450e-69]] stress = [ 1.33942071e-11 1.33942071e-11 8.67454846e-12 -1.60421730e-33 -1.46346432e-46 -1.87434676e-28] energy per atom = -1.76268989852875 =============================================== Parameter sets [0, 1, 2, 3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0