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 10:59:42 -0.757101 0.679474 BFGS: 1 10:59:42 -0.772916 0.691786 BFGS: 2 10:59:42 -0.858928 0.756576 BFGS: 3 10:59:42 -0.952728 0.822578 BFGS: 4 10:59:42 -1.056796 0.915892 BFGS: 5 10:59:42 -1.191693 1.097392 BFGS: 6 10:59:42 -1.355615 1.418242 BFGS: 7 10:59:43 -1.556852 1.916821 BFGS: 8 10:59:43 -1.746261 1.699318 BFGS: 9 10:59:43 -1.911415 1.423449 BFGS: 10 10:59:43 -2.083943 1.418728 BFGS: 11 10:59:43 -2.255024 1.345566 BFGS: 12 10:59:43 -2.416411 1.169235 BFGS: 13 10:59:43 -2.563472 1.094832 BFGS: 14 10:59:43 -2.668761 0.892871 BFGS: 15 10:59:43 -2.772248 0.677367 BFGS: 16 10:59:43 -2.740253 1.621480 BFGS: 17 10:59:43 -2.786312 0.500734 BFGS: 18 10:59:43 -2.790064 0.373284 BFGS: 19 10:59:43 -2.801545 0.265726 BFGS: 20 10:59:43 -2.816774 0.310555 BFGS: 21 10:59:43 -2.836795 0.424861 BFGS: 22 10:59:43 -2.892029 0.657992 BFGS: 23 10:59:44 -2.957661 0.629309 BFGS: 24 10:59:44 -3.016346 0.741751 BFGS: 25 10:59:44 -3.082546 0.841664 BFGS: 26 10:59:44 -3.153789 0.917990 BFGS: 27 10:59:44 -3.236026 0.956502 BFGS: 28 10:59:44 -3.320062 0.729116 BFGS: 29 10:59:44 -3.371531 0.965282 BFGS: 30 10:59:44 -3.421629 1.007093 BFGS: 31 10:59:44 -3.468148 0.832956 BFGS: 32 10:59:44 -3.492023 0.711288 BFGS: 33 10:59:44 -3.504521 0.570126 BFGS: 34 10:59:44 -3.523582 0.151930 BFGS: 35 10:59:44 -3.525346 0.030604 BFGS: 36 10:59:44 -3.525380 0.000862 BFGS: 37 10:59:44 -3.525380 0.000039 BFGS: 38 10:59:45 -3.525380 0.000000 BFGS: 39 10:59:45 -3.525380 0.000000 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 10:59:53 -1.188106 0.901542 BFGS: 1 10:59:53 -1.223373 0.935902 BFGS: 2 10:59:53 -1.372662 1.208079 BFGS: 3 10:59:53 -1.531797 1.195023 BFGS: 4 10:59:53 -1.717324 1.691833 BFGS: 5 10:59:53 -1.982679 1.963792 BFGS: 6 10:59:53 -2.208823 1.499001 BFGS: 7 10:59:53 -2.431310 1.543523 BFGS: 8 10:59:53 -2.690526 2.369339 BFGS: 9 10:59:53 -2.934024 1.650676 BFGS: 10 10:59:53 -3.176391 1.600363 BFGS: 11 10:59:53 -3.363484 1.072618 BFGS: 12 10:59:53 -3.481871 0.495215 BFGS: 13 10:59:53 -3.520748 0.202492 BFGS: 14 10:59:53 -3.521095 0.338675 BFGS: 15 10:59:54 -3.522998 0.178930 BFGS: 16 10:59:54 -3.523877 0.121895 BFGS: 17 10:59:54 -3.525354 0.022988 BFGS: 18 10:59:54 -3.525379 0.003781 BFGS: 19 10:59:54 -3.525380 0.000347 BFGS: 20 10:59:54 -3.525380 0.000004 BFGS: 21 10:59:54 -3.525380 0.000000 BFGS: 22 10:59:54 -3.525380 0.000000 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 11:00:01 -0.972409 0.793656 BFGS: 1 11:00:02 -0.999694 0.813043 BFGS: 2 11:00:02 -1.128069 0.901229 BFGS: 3 11:00:02 -1.270907 1.086989 BFGS: 4 11:00:02 -1.432661 1.301431 BFGS: 5 11:00:02 -1.600637 1.242118 BFGS: 6 11:00:02 -1.838941 2.091401 BFGS: 7 11:00:02 -2.105030 1.571721 BFGS: 8 11:00:02 -2.332690 1.595704 BFGS: 9 11:00:02 -2.579905 2.204955 BFGS: 10 11:00:02 -2.852605 2.158258 BFGS: 11 11:00:02 -3.090363 1.797856 BFGS: 12 11:00:02 -3.311301 1.238587 BFGS: 13 11:00:03 -3.459242 0.694210 BFGS: 14 11:00:03 -3.518384 0.253396 BFGS: 15 11:00:03 -3.520110 0.373870 BFGS: 16 11:00:03 -3.521960 0.226085 BFGS: 17 11:00:03 -3.523631 0.120074 BFGS: 18 11:00:03 -3.525302 0.041006 BFGS: 19 11:00:03 -3.525377 0.007736 BFGS: 20 11:00:03 -3.525380 0.001046 BFGS: 21 11:00:03 -3.525380 0.000005 BFGS: 22 11:00:03 -3.525380 0.000000 BFGS: 23 11:00:03 -3.525380 0.000000 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 11:00:11 -0.822609 0.705978 BFGS: 1 11:00:11 -0.844219 0.722790 BFGS: 2 11:00:11 -0.959090 0.810094 BFGS: 3 11:00:11 -1.087509 0.903203 BFGS: 4 11:00:12 -1.230230 1.004094 BFGS: 5 11:00:12 -1.393808 1.319958 BFGS: 6 11:00:12 -1.567456 1.270639 BFGS: 7 11:00:12 -1.796875 2.092715 BFGS: 8 11:00:12 -2.076814 1.740793 BFGS: 9 11:00:12 -2.310514 1.642647 BFGS: 10 11:00:12 -2.559608 2.126520 BFGS: 11 11:00:12 -2.846271 2.356880 BFGS: 12 11:00:12 -3.093402 1.853376 BFGS: 13 11:00:12 -3.317687 1.285426 BFGS: 14 11:00:12 -3.466007 0.686488 BFGS: 15 11:00:12 -3.521528 0.169990 BFGS: 16 11:00:12 -3.522461 0.259728 BFGS: 17 11:00:12 -3.523850 0.189423 BFGS: 18 11:00:13 -3.525378 0.006523 BFGS: 19 11:00:13 -3.525380 0.001520 BFGS: 20 11:00:13 -3.525380 0.000018 BFGS: 21 11:00:13 -3.525380 0.000000 BFGS: 22 11:00:13 -3.525380 0.000000 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