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 15:27:30 -1.833290 0.7141 BFGS: 1 15:27:30 -1.855234 0.7184 BFGS: 2 15:27:30 -1.966381 0.7472 BFGS: 3 15:27:30 -2.083305 0.7903 BFGS: 4 15:27:30 -2.209459 0.9569 BFGS: 5 15:27:30 -2.352695 1.2367 BFGS: 6 15:27:30 -2.505785 1.3529 BFGS: 7 15:27:30 -2.659702 1.2159 BFGS: 8 15:27:30 -2.806621 1.0084 BFGS: 9 15:27:30 -2.958618 1.0494 BFGS: 10 15:27:30 -3.115139 1.0877 BFGS: 11 15:27:30 -3.274167 1.1575 BFGS: 12 15:27:30 -3.448639 1.3695 BFGS: 13 15:27:30 -3.637950 1.4833 BFGS: 14 15:27:30 -3.825492 1.4138 BFGS: 15 15:27:30 -3.993539 1.2804 BFGS: 16 15:27:30 -4.160133 1.4549 BFGS: 17 15:27:30 -4.341167 1.6184 BFGS: 18 15:27:30 -4.527644 1.6331 BFGS: 19 15:27:30 -4.710505 1.4541 BFGS: 20 15:27:30 -4.888404 1.4441 BFGS: 21 15:27:30 -5.055582 1.3451 BFGS: 22 15:27:30 -5.201211 1.2651 BFGS: 23 15:27:30 -5.352012 1.3739 BFGS: 24 15:27:30 -5.511336 1.3373 BFGS: 25 15:27:30 -5.665963 1.3011 BFGS: 26 15:27:30 -5.811827 1.2211 BFGS: 27 15:27:30 -5.942789 1.2080 BFGS: 28 15:27:30 -6.054353 1.3819 BFGS: 29 15:27:30 -6.167795 1.3422 BFGS: 30 15:27:30 -6.287904 1.2965 BFGS: 31 15:27:30 -6.397811 1.4583 BFGS: 32 15:27:30 -6.461202 1.7650 BFGS: 33 15:27:30 -6.515403 1.5313 BFGS: 34 15:27:30 -6.585767 1.0887 BFGS: 35 15:27:30 -6.628680 0.7553 BFGS: 36 15:27:30 -6.656146 0.5373 BFGS: 37 15:27:30 -6.676112 0.4002 BFGS: 38 15:27:30 -6.687376 0.1841 BFGS: 39 15:27:30 -6.690183 0.1520 BFGS: 40 15:27:30 -6.695312 0.0258 BFGS: 41 15:27:30 -6.695485 0.0066 BFGS: 42 15:27:30 -6.695491 0.0008 BFGS: 43 15:27:30 -6.695491 0.0000 BFGS: 44 15:27:30 -6.695491 0.0000 BFGS: 45 15:27:30 -6.695491 0.0000 BFGS: 46 15:27:30 -6.695491 0.0000 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 15:27:31 117.152308 233.9658 BFGS: 1 15:27:31 76.864701 159.2607 BFGS: 2 15:27:31 66.735232 141.8508 BFGS: 3 15:27:31 59.253270 129.0776 BFGS: 4 15:27:31 53.007800 118.3524 BFGS: 5 15:27:31 47.512104 108.8026 BFGS: 6 15:27:31 42.567148 100.0877 BFGS: 7 15:27:31 38.077111 92.0527 BFGS: 8 15:27:31 33.982111 84.6017 BFGS: 9 15:27:31 30.236167 77.6585 BFGS: 10 15:27:31 26.799271 71.1783 BFGS: 11 15:27:31 23.653175 65.1446 BFGS: 12 15:27:31 20.781049 59.5417 BFGS: 13 15:27:31 18.166716 54.3538 BFGS: 14 15:27:31 15.793855 49.5717 BFGS: 15 15:27:31 13.640155 45.1650 BFGS: 16 15:27:31 11.687587 41.1007 BFGS: 17 15:27:31 9.896413 37.2977 BFGS: 18 15:27:31 8.272221 33.7853 BFGS: 19 15:27:31 6.815345 30.5817 BFGS: 20 15:27:31 5.518700 27.6721 BFGS: 21 15:27:31 4.363903 25.0409 BFGS: 22 15:27:31 3.328399 22.6454 BFGS: 23 15:27:31 2.394251 20.4515 BFGS: 24 15:27:31 1.552485 18.4568 BFGS: 25 15:27:31 0.791972 16.6198 BFGS: 26 15:27:31 0.106811 14.9250 BFGS: 27 15:27:31 -0.511136 13.3431 BFGS: 28 15:27:31 -1.065946 11.8787 BFGS: 29 15:27:31 -1.566431 10.5273 BFGS: 30 15:27:31 -2.021205 9.2773 BFGS: 31 15:27:31 -2.431889 8.1300 BFGS: 32 15:27:31 -2.798508 7.0876 BFGS: 33 15:27:31 -3.120935 6.1509 BFGS: 34 15:27:31 -3.400757 5.3133 BFGS: 35 15:27:31 -3.644860 4.5372 BFGS: 36 15:27:31 -3.861555 3.8060 BFGS: 37 15:27:31 -4.053453 3.1296 BFGS: 38 15:27:31 -4.227997 2.5336 BFGS: 39 15:27:31 -4.392489 2.4223 BFGS: 40 15:27:31 -4.548885 2.3507 BFGS: 41 15:27:31 -4.697623 2.3077 BFGS: 42 15:27:31 -4.838380 2.2808 BFGS: 43 15:27:31 -4.970971 2.2581 BFGS: 44 15:27:31 -5.094919 2.1760 BFGS: 45 15:27:31 -5.209499 2.0722 BFGS: 46 15:27:31 -5.318119 1.9695 BFGS: 47 15:27:31 -5.422240 1.8648 BFGS: 48 15:27:31 -5.522827 1.7642 BFGS: 49 15:27:31 -5.620184 1.6659 BFGS: 50 15:27:31 -5.715518 1.5709 BFGS: 51 15:27:31 -5.808953 1.4818 BFGS: 52 15:27:31 -5.899829 1.3897 BFGS: 53 15:27:31 -5.986506 1.2980 BFGS: 54 15:27:31 -6.067869 1.2600 BFGS: 55 15:27:31 -6.142983 1.3071 BFGS: 56 15:27:31 -6.211288 1.3367 BFGS: 57 15:27:31 -6.272793 1.3451 BFGS: 58 15:27:31 -6.327978 1.3298 BFGS: 59 15:27:31 -6.377429 1.2827 BFGS: 60 15:27:31 -6.421679 1.2226 BFGS: 61 15:27:31 -6.461261 1.1474 BFGS: 62 15:27:31 -6.496492 1.0565 BFGS: 63 15:27:31 -6.527734 0.9514 BFGS: 64 15:27:31 -6.555335 0.8332 BFGS: 65 15:27:31 -6.579614 0.7037 BFGS: 66 15:27:31 -6.600853 0.5656 BFGS: 67 15:27:31 -6.619329 0.4720 BFGS: 68 15:27:31 -6.635244 0.4435 BFGS: 69 15:27:31 -6.648758 0.4066 BFGS: 70 15:27:31 -6.660010 0.3627 BFGS: 71 15:27:31 -6.669114 0.3135 BFGS: 72 15:27:31 -6.676181 0.3170 BFGS: 73 15:27:31 -6.681223 0.4446 BFGS: 74 15:27:31 -6.682807 0.5555 BFGS: 75 15:27:31 -6.683666 0.5255 BFGS: 76 15:27:31 -6.685945 0.4324 BFGS: 77 15:27:31 -6.686958 0.3988 BFGS: 78 15:27:31 -6.688411 0.3278 BFGS: 79 15:27:31 -6.690059 0.2773 BFGS: 80 15:27:31 -6.694643 0.0896 BFGS: 81 15:27:31 -6.695441 0.0247 BFGS: 82 15:27:31 -6.695489 0.0030 BFGS: 83 15:27:31 -6.695491 0.0005 BFGS: 84 15:27:31 -6.695491 0.0000 BFGS: 85 15:27:31 -6.695491 0.0000 BFGS: 86 15:27:31 -6.695491 0.0000 BFGS: 87 15:27:31 -6.695491 0.0000 BFGS: 88 15:27:31 -6.695491 0.0000 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