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_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000 ==== 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 14:00:06 18.786902 0.664456 BFGS: 1 14:00:06 18.771793 0.676044 BFGS: 2 14:00:06 18.687830 0.738882 BFGS: 3 14:00:06 18.596308 0.803186 BFGS: 4 14:00:06 18.494796 0.894697 BFGS: 5 14:00:06 18.363130 1.073339 BFGS: 6 14:00:06 18.202686 1.394017 BFGS: 7 14:00:06 18.004081 1.905406 BFGS: 8 14:00:06 17.814531 1.710982 BFGS: 9 14:00:06 17.646986 1.455995 BFGS: 10 14:00:06 17.468640 1.487211 BFGS: 11 14:00:06 17.286420 1.467487 BFGS: 12 14:00:06 17.106094 1.368052 BFGS: 13 14:00:06 16.927719 1.440775 BFGS: 14 14:00:06 16.776088 1.316667 BFGS: 15 14:00:06 16.580722 1.504381 BFGS: 16 14:00:06 16.493736 0.629399 BFGS: 17 14:00:06 16.486315 0.604157 BFGS: 18 14:00:06 16.422730 0.608318 BFGS: 19 14:00:06 16.345958 0.840118 BFGS: 20 14:00:06 16.295970 0.582645 BFGS: 21 14:00:06 16.236472 0.923691 BFGS: 22 14:00:06 16.163243 0.980099 BFGS: 23 14:00:06 16.047485 1.179584 BFGS: 24 14:00:06 15.885726 1.299604 BFGS: 25 14:00:06 15.687908 1.817634 BFGS: 26 14:00:06 15.573740 2.325259 BFGS: 27 14:00:06 15.488590 1.897235 BFGS: 28 14:00:06 15.434598 0.801302 BFGS: 29 14:00:06 15.419458 0.379753 BFGS: 30 14:00:06 15.410510 0.313617 BFGS: 31 14:00:06 15.398502 0.051520 BFGS: 32 14:00:06 15.398415 0.038896 BFGS: 33 14:00:06 15.398362 0.021114 BFGS: 34 14:00:06 15.398353 0.008267 BFGS: 35 14:00:06 15.398351 0.000946 BFGS: 36 14:00:06 15.398351 0.000101 BFGS: 37 14:00:06 15.398351 0.000007 BFGS: 38 14:00:06 15.398351 0.000000 BFGS: 39 14:00:06 15.398351 0.000000 Minimization converged after 39 steps. Maximum force component: 2.3226417854400675e-31 eV/Angstrom Maximum stress component: 2.618658204461721e-10 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([[2.1934700978853554, 2.2814063438671516e-16, 1.4779703044875045e-35], [-1.0967350489426777, 1.899600827210255, 1.9560389979877428e-35], [3.279428784564698e-35, 7.144394766910945e-35, 3.533157904113922]]) forces = [[-4.12025973e-49 1.56095920e-32 -2.32264179e-31] [-4.12025973e-49 1.56095920e-32 2.32264179e-31]] stress = [ 8.55010248e-11 8.55010248e-11 2.61865820e-10 -3.06086244e-33 -1.04360129e-44 -1.28043214e-26] energy per atom = -2.0764491098850453 =============================================== ==== 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 14:00:07 18.365301 0.883970 BFGS: 1 14:00:07 18.331388 0.914180 BFGS: 2 14:00:07 18.184319 1.189092 BFGS: 3 14:00:07 18.026812 1.184368 BFGS: 4 14:00:07 17.841585 1.697885 BFGS: 5 14:00:07 17.574326 1.990594 BFGS: 6 14:00:07 17.342818 1.553892 BFGS: 7 14:00:07 17.109482 1.641745 BFGS: 8 14:00:07 16.828981 2.613998 BFGS: 9 14:00:07 16.553495 1.942441 BFGS: 10 14:00:07 16.254969 2.064230 BFGS: 11 14:00:07 15.989758 1.703996 BFGS: 12 14:00:07 15.757861 1.409524 BFGS: 13 14:00:07 15.540523 1.587407 BFGS: 14 14:00:07 15.420857 0.320460 BFGS: 15 14:00:07 15.411425 0.367272 BFGS: 16 14:00:07 15.409619 0.500729 BFGS: 17 14:00:07 15.401446 0.284460 BFGS: 18 14:00:07 15.399259 0.158308 BFGS: 19 14:00:07 15.398677 0.075255 BFGS: 20 14:00:07 15.398453 0.041794 BFGS: 21 14:00:07 15.398351 0.000972 BFGS: 22 14:00:07 15.398351 0.000037 BFGS: 23 14:00:07 15.398351 0.000002 BFGS: 24 14:00:07 15.398351 0.000000 Minimization converged after 24 steps. Maximum force component: 1.8024404239203988e-32 eV/Angstrom Maximum stress component: 3.5951322501837354e-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([[2.1934700978479853, 1.8872856828360536e-16, 1.5343832226180245e-35], [-1.0967350489239927, 1.8996008271778941, 2.9445218596745264e-35], [2.5974349773754786e-35, 6.36454506552451e-35, 3.5331579037073]]) forces = [[ 1.80244042e-32 -1.56095920e-32 -1.78917782e-67] [ 6.75915159e-33 1.17071940e-32 2.76033837e-67]] stress = [-3.69128459e-13 -3.69128459e-13 3.59513225e-12 -3.67303493e-33 2.12062770e-33 -9.08455148e-29] energy per atom = -2.0764491098850844 =============================================== ==== 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 14:00:08 18.576468 0.776036 BFGS: 1 14:00:08 18.550383 0.794832 BFGS: 2 14:00:08 18.424809 0.882427 BFGS: 3 14:00:08 18.284801 1.066564 BFGS: 4 14:00:08 18.125595 1.283098 BFGS: 5 14:00:08 17.959233 1.230302 BFGS: 6 14:00:08 17.721540 2.103888 BFGS: 7 14:00:08 17.451235 1.617136 BFGS: 8 14:00:08 17.215079 1.675508 BFGS: 9 14:00:08 16.951355 2.392230 BFGS: 10 14:00:08 16.649060 2.470599 BFGS: 11 14:00:08 16.368524 2.219327 BFGS: 12 14:00:08 16.074874 1.827132 BFGS: 13 14:00:08 15.830442 1.590972 BFGS: 14 14:00:08 15.619962 1.690790 BFGS: 15 14:00:08 15.436344 0.697064 BFGS: 16 14:00:08 15.405671 0.310236 BFGS: 17 14:00:08 15.404998 0.486875 BFGS: 18 14:00:08 15.398733 0.088327 BFGS: 19 14:00:08 15.398377 0.018520 BFGS: 20 14:00:08 15.398369 0.020888 BFGS: 21 14:00:08 15.398364 0.019962 BFGS: 22 14:00:08 15.398354 0.009401 BFGS: 23 14:00:08 15.398352 0.002506 BFGS: 24 14:00:08 15.398351 0.000330 BFGS: 25 14:00:08 15.398351 0.000022 BFGS: 26 14:00:08 15.398351 0.000002 BFGS: 27 14:00:08 15.398351 0.000000 BFGS: 28 14:00:08 15.398351 0.000000 Minimization converged after 28 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.473974114840871e-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([[2.1934700978885977, 4.816803491582237e-17, -1.5058923865530555e-35], [-1.0967350489442989, 1.8996008272130642, -3.738481438986569e-35], [-4.719259809386884e-35, -8.113555443751045e-35, 3.5331579038353707]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [5.98573031e-11 5.98573031e-11 9.47397411e-11 1.83651746e-33 5.07254197e-45 2.68616338e-26] energy per atom = -2.0764491098850932 =============================================== ==== 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 14:00:09 18.722926 0.690626 BFGS: 1 14:00:09 18.702263 0.706203 BFGS: 2 14:00:09 18.590015 0.791770 BFGS: 3 14:00:09 18.464443 0.883768 BFGS: 4 14:00:09 18.324624 0.987981 BFGS: 5 14:00:09 18.163952 1.299792 BFGS: 6 14:00:09 17.992243 1.260191 BFGS: 7 14:00:09 17.763650 2.099969 BFGS: 8 14:00:09 17.479984 1.788006 BFGS: 9 14:00:09 17.238124 1.720691 BFGS: 10 14:00:09 16.972973 2.301375 BFGS: 11 14:00:09 16.655502 2.683631 BFGS: 12 14:00:09 16.363979 2.293748 BFGS: 13 14:00:09 16.058613 1.892174 BFGS: 14 14:00:09 15.803451 1.598436 BFGS: 15 14:00:09 15.576213 1.777233 BFGS: 16 14:00:09 15.429692 0.502930 BFGS: 17 14:00:09 15.413960 0.374429 BFGS: 18 14:00:09 15.401012 0.348199 BFGS: 19 14:00:09 15.400323 0.224133 BFGS: 20 14:00:09 15.398437 0.055085 BFGS: 21 14:00:09 15.398358 0.014325 BFGS: 22 14:00:09 15.398351 0.000716 BFGS: 23 14:00:09 15.398351 0.000015 BFGS: 24 14:00:09 15.398351 0.000001 BFGS: 25 14:00:09 15.398351 0.000000 BFGS: 26 14:00:09 15.398351 0.000000 Minimization converged after 26 steps. Maximum force component: 4.055490953747745e-32 eV/Angstrom Maximum stress component: 5.1423618836384473e-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([[2.1934700978084196, -5.0136798151631836e-17, 8.421297370186603e-36], [-1.0967350489042098, 1.8996008271436273, 4.224393056206297e-36], [9.026670256661543e-37, -1.396860853477294e-35, 3.5331579036547986]]) forces = [[ 4.05549095e-32 -3.90239799e-32 -1.75824381e-68] [-4.05549095e-32 3.90239799e-32 1.75824381e-68]] stress = [-5.14236188e-11 -5.14236188e-11 -4.15548508e-11 7.34606985e-33 2.12062770e-33 -1.17080472e-26] energy per atom = -2.076449109885078 =============================================== 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