element(s): ['H'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7459', '2.7159561', '0.10828712'] Parameter values for parameter set 1: ['3.2905', '1.3015955', '0.1624874'] 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 0.60828712]] spacegroup = 194 cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]] ========================================= Step Time Energy fmax BFGS: 0 16:20:08 -1.833290 0.714147 BFGS: 1 16:20:08 -1.855234 0.718442 BFGS: 2 16:20:08 -1.966381 0.747186 BFGS: 3 16:20:08 -2.083305 0.790258 BFGS: 4 16:20:08 -2.209459 0.956855 BFGS: 5 16:20:08 -2.352695 1.236654 BFGS: 6 16:20:08 -2.505785 1.352869 BFGS: 7 16:20:08 -2.659702 1.215900 BFGS: 8 16:20:08 -2.806621 1.008448 BFGS: 9 16:20:08 -2.958618 1.049379 BFGS: 10 16:20:08 -3.115139 1.087679 BFGS: 11 16:20:08 -3.274167 1.157498 BFGS: 12 16:20:08 -3.448639 1.369539 BFGS: 13 16:20:08 -3.637950 1.483268 BFGS: 14 16:20:08 -3.825492 1.413819 BFGS: 15 16:20:08 -3.993539 1.280410 BFGS: 16 16:20:08 -4.160133 1.454929 BFGS: 17 16:20:08 -4.341167 1.618367 BFGS: 18 16:20:08 -4.527644 1.633084 BFGS: 19 16:20:08 -4.710505 1.454089 BFGS: 20 16:20:08 -4.888404 1.444098 BFGS: 21 16:20:08 -5.055582 1.345078 BFGS: 22 16:20:08 -5.201211 1.265108 BFGS: 23 16:20:08 -5.352012 1.373924 BFGS: 24 16:20:08 -5.511336 1.337340 BFGS: 25 16:20:08 -5.665963 1.301102 BFGS: 26 16:20:08 -5.811827 1.221061 BFGS: 27 16:20:08 -5.942789 1.207969 BFGS: 28 16:20:08 -6.054353 1.381905 BFGS: 29 16:20:08 -6.167795 1.342171 BFGS: 30 16:20:08 -6.287904 1.296545 BFGS: 31 16:20:08 -6.397811 1.458307 BFGS: 32 16:20:08 -6.461202 1.765012 BFGS: 33 16:20:08 -6.515403 1.531259 BFGS: 34 16:20:08 -6.585767 1.088729 BFGS: 35 16:20:08 -6.628680 0.755306 BFGS: 36 16:20:08 -6.656146 0.537347 BFGS: 37 16:20:08 -6.676112 0.400227 BFGS: 38 16:20:08 -6.687376 0.184061 BFGS: 39 16:20:08 -6.690183 0.151977 BFGS: 40 16:20:08 -6.695312 0.025775 BFGS: 41 16:20:08 -6.695485 0.006568 BFGS: 42 16:20:08 -6.695491 0.000791 BFGS: 43 16:20:08 -6.695491 0.000045 BFGS: 44 16:20:08 -6.695491 0.000001 BFGS: 45 16:20:08 -6.695491 0.000000 BFGS: 46 16:20:08 -6.695491 0.000000 Minimization converged after 46 steps. Maximum force component: 5.509830033629398e-10 eV/Angstrom Maximum stress component: 1.8468789699683718e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61817828] [0.66666666 0.33333334 0.11817828] [0.66666666 0.33333334 0.38182172] [0.33333333 0.66666667 0.88182172]] cellpar = Cell([[2.2858571014315734, 1.128565109993757e-16, 1.9344191108177493e-32], [-1.1429285507157867, 1.9796103192608032, 3.868853911892375e-32], [1.9066486663944054e-32, 5.50458025950847e-32, 8.236366923295893]]) forces = [[ 8.80480127e-34 -1.52503632e-33 -5.50983003e-10] [ 9.39178803e-33 -3.68236361e-42 -5.50983003e-10] [ 2.64144039e-33 -4.57510895e-33 5.50983003e-10] [-7.04384102e-33 3.68236372e-42 5.50983003e-10]] stress = [-1.84687897e-10 -1.84687897e-10 -8.93815298e-11 -5.03980470e-34 3.97651423e-41 5.95815621e-26] energy per atom = -1.6738728491025907 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.6624874 ]] spacegroup = 194 cell = [[3.2905, 0, 0], [-1.64525, 2.8496565911527, 0], [0, 0, 4.2829]] ========================================= Step Time Energy fmax BFGS: 0 16:20:09 117.152308 233.965793 BFGS: 1 16:20:09 76.864701 159.260653 BFGS: 2 16:20:09 66.735232 141.850820 BFGS: 3 16:20:09 59.253270 129.077560 BFGS: 4 16:20:09 53.007800 118.352405 BFGS: 5 16:20:09 47.512104 108.802644 BFGS: 6 16:20:09 42.567148 100.087700 BFGS: 7 16:20:09 38.077111 92.052715 BFGS: 8 16:20:09 33.982111 84.601694 BFGS: 9 16:20:09 30.236167 77.658536 BFGS: 10 16:20:09 26.799271 71.178325 BFGS: 11 16:20:09 23.653175 65.144584 BFGS: 12 16:20:09 20.781049 59.541740 BFGS: 13 16:20:09 18.166716 54.353790 BFGS: 14 16:20:09 15.793855 49.571672 BFGS: 15 16:20:09 13.640155 45.165018 BFGS: 16 16:20:09 11.687587 41.100695 BFGS: 17 16:20:09 9.896413 37.297736 BFGS: 18 16:20:09 8.272221 33.785318 BFGS: 19 16:20:09 6.815345 30.581668 BFGS: 20 16:20:09 5.518700 27.672078 BFGS: 21 16:20:09 4.363903 25.040907 BFGS: 22 16:20:09 3.328399 22.645397 BFGS: 23 16:20:09 2.394251 20.451544 BFGS: 24 16:20:09 1.552485 18.456764 BFGS: 25 16:20:09 0.791972 16.619821 BFGS: 26 16:20:09 0.106811 14.925031 BFGS: 27 16:20:09 -0.511136 13.343096 BFGS: 28 16:20:09 -1.065946 11.878733 BFGS: 29 16:20:09 -1.566431 10.527308 BFGS: 30 16:20:09 -2.021205 9.277325 BFGS: 31 16:20:09 -2.431889 8.129983 BFGS: 32 16:20:09 -2.798508 7.087633 BFGS: 33 16:20:09 -3.120935 6.150861 BFGS: 34 16:20:09 -3.400757 5.313255 BFGS: 35 16:20:09 -3.644860 4.537154 BFGS: 36 16:20:09 -3.861555 3.805974 BFGS: 37 16:20:09 -4.053453 3.129627 BFGS: 38 16:20:09 -4.227997 2.533648 BFGS: 39 16:20:09 -4.392489 2.422341 BFGS: 40 16:20:09 -4.548885 2.350719 BFGS: 41 16:20:09 -4.697623 2.307710 BFGS: 42 16:20:09 -4.838380 2.280760 BFGS: 43 16:20:09 -4.970971 2.258132 BFGS: 44 16:20:09 -5.094919 2.176013 BFGS: 45 16:20:09 -5.209499 2.072249 BFGS: 46 16:20:09 -5.318119 1.969512 BFGS: 47 16:20:09 -5.422240 1.864767 BFGS: 48 16:20:09 -5.522827 1.764194 BFGS: 49 16:20:09 -5.620184 1.665859 BFGS: 50 16:20:09 -5.715518 1.570885 BFGS: 51 16:20:09 -5.808953 1.481841 BFGS: 52 16:20:09 -5.899829 1.389665 BFGS: 53 16:20:09 -5.986506 1.298042 BFGS: 54 16:20:09 -6.067869 1.259975 BFGS: 55 16:20:09 -6.142983 1.307056 BFGS: 56 16:20:09 -6.211288 1.336683 BFGS: 57 16:20:09 -6.272793 1.345142 BFGS: 58 16:20:09 -6.327978 1.329780 BFGS: 59 16:20:09 -6.377429 1.282739 BFGS: 60 16:20:09 -6.421679 1.222602 BFGS: 61 16:20:09 -6.461261 1.147355 BFGS: 62 16:20:09 -6.496492 1.056478 BFGS: 63 16:20:09 -6.527734 0.951380 BFGS: 64 16:20:09 -6.555335 0.833154 BFGS: 65 16:20:09 -6.579614 0.703702 BFGS: 66 16:20:09 -6.600853 0.565556 BFGS: 67 16:20:09 -6.619329 0.472036 BFGS: 68 16:20:09 -6.635244 0.443450 BFGS: 69 16:20:09 -6.648758 0.406603 BFGS: 70 16:20:09 -6.660010 0.362714 BFGS: 71 16:20:09 -6.669114 0.313539 BFGS: 72 16:20:09 -6.676181 0.317041 BFGS: 73 16:20:09 -6.681223 0.444600 BFGS: 74 16:20:09 -6.682807 0.555501 BFGS: 75 16:20:09 -6.683666 0.525454 BFGS: 76 16:20:09 -6.685945 0.432443 BFGS: 77 16:20:09 -6.686958 0.398819 BFGS: 78 16:20:09 -6.688411 0.327756 BFGS: 79 16:20:09 -6.690059 0.277265 BFGS: 80 16:20:09 -6.694643 0.089566 BFGS: 81 16:20:09 -6.695441 0.024708 BFGS: 82 16:20:09 -6.695489 0.003049 BFGS: 83 16:20:09 -6.695491 0.000505 BFGS: 84 16:20:09 -6.695491 0.000032 BFGS: 85 16:20:09 -6.695491 0.000001 BFGS: 86 16:20:09 -6.695491 0.000000 BFGS: 87 16:20:09 -6.695491 0.000000 BFGS: 88 16:20:09 -6.695491 0.000000 Minimization converged after 88 steps. Maximum force component: 1.2662417823256986e-09 eV/Angstrom Maximum stress component: 4.576955219425912e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61817828] [0.66666666 0.33333334 0.11817828] [0.66666666 0.33333334 0.38182172] [0.33333333 0.66666667 0.88182172]] cellpar = Cell([[2.2858571015121445, 1.4935961390531725e-18, 6.409979396810354e-35], [-1.1429285507560722, 1.9796103193305785, 1.6046338546162422e-34], [2.5344231497482785e-35, 9.512855207083e-34, 8.236366923739066]]) forces = [[ 2.11315231e-32 -2.03338176e-32 -1.26624178e-09] [-2.93493376e-33 -3.05007263e-33 -1.26624178e-09] [ 3.89636901e-45 1.46248641e-43 1.26624178e-09] [ 1.23267218e-32 -1.32169814e-32 1.26624178e-09]] stress = [-4.57695522e-11 -4.57695522e-11 2.57868400e-11 2.51990292e-33 8.81274614e-45 9.65167438e-27] energy per atom = -1.6738728491025914 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0