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 10:59:44 18.786902 0.664456 BFGS: 1 10:59:44 18.771793 0.676044 BFGS: 2 10:59:44 18.687830 0.738882 BFGS: 3 10:59:44 18.596308 0.803186 BFGS: 4 10:59:44 18.494796 0.894697 BFGS: 5 10:59:44 18.363130 1.073339 BFGS: 6 10:59:45 18.202686 1.394017 BFGS: 7 10:59:45 18.004081 1.905406 BFGS: 8 10:59:45 17.814531 1.710982 BFGS: 9 10:59:45 17.646986 1.455995 BFGS: 10 10:59:45 17.468640 1.487211 BFGS: 11 10:59:45 17.286420 1.467487 BFGS: 12 10:59:45 17.106094 1.368052 BFGS: 13 10:59:45 16.927719 1.440775 BFGS: 14 10:59:45 16.776088 1.316667 BFGS: 15 10:59:45 16.580722 1.504381 BFGS: 16 10:59:45 16.493736 0.629399 BFGS: 17 10:59:45 16.486315 0.604157 BFGS: 18 10:59:45 16.422730 0.608318 BFGS: 19 10:59:46 16.345958 0.840118 BFGS: 20 10:59:46 16.295970 0.582645 BFGS: 21 10:59:46 16.236472 0.923691 BFGS: 22 10:59:46 16.163243 0.980099 BFGS: 23 10:59:46 16.047485 1.179584 BFGS: 24 10:59:46 15.885726 1.299604 BFGS: 25 10:59:46 15.687908 1.817634 BFGS: 26 10:59:46 15.573740 2.325259 BFGS: 27 10:59:46 15.488590 1.897235 BFGS: 28 10:59:46 15.434598 0.801302 BFGS: 29 10:59:46 15.419458 0.379753 BFGS: 30 10:59:46 15.410510 0.313617 BFGS: 31 10:59:46 15.398502 0.051520 BFGS: 32 10:59:47 15.398415 0.038896 BFGS: 33 10:59:47 15.398362 0.021114 BFGS: 34 10:59:47 15.398353 0.008267 BFGS: 35 10:59:47 15.398351 0.000946 BFGS: 36 10:59:47 15.398351 0.000101 BFGS: 37 10:59:47 15.398351 0.000007 BFGS: 38 10:59:47 15.398351 0.000000 BFGS: 39 10:59:47 15.398351 0.000000 Minimization converged after 39 steps. Maximum force component: 1.161320892720034e-31 eV/Angstrom Maximum stress component: 2.6186602518393485e-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([[2.193470097885356, 2.934509581106766e-16, 5.240336416168025e-36], [-1.096735048942678, 1.8996008272102551, 4.642032332839506e-35], [1.847363874474058e-35, 9.414791173123164e-35, 3.5331579041139225]]) forces = [[-9.01220212e-33 1.56095920e-32 1.16132089e-31] [-4.50610106e-32 4.68287759e-32 -1.16132089e-31]] stress = [ 8.55015724e-11 8.55015724e-11 2.61866025e-10 1.07130185e-33 -2.65078463e-34 1.00821404e-26] energy per atom = -2.0764491098850435 =============================================== ==== 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 10:59:55 18.365301 0.883970 BFGS: 1 10:59:55 18.331388 0.914180 BFGS: 2 10:59:55 18.184319 1.189092 BFGS: 3 10:59:55 18.026812 1.184368 BFGS: 4 10:59:55 17.841585 1.697885 BFGS: 5 10:59:55 17.574326 1.990594 BFGS: 6 10:59:55 17.342818 1.553892 BFGS: 7 10:59:55 17.109482 1.641745 BFGS: 8 10:59:55 16.828981 2.613998 BFGS: 9 10:59:55 16.553495 1.942441 BFGS: 10 10:59:55 16.254969 2.064230 BFGS: 11 10:59:56 15.989758 1.703996 BFGS: 12 10:59:56 15.757861 1.409524 BFGS: 13 10:59:56 15.540523 1.587407 BFGS: 14 10:59:56 15.420857 0.320460 BFGS: 15 10:59:56 15.411425 0.367272 BFGS: 16 10:59:56 15.409619 0.500729 BFGS: 17 10:59:56 15.401446 0.284460 BFGS: 18 10:59:56 15.399259 0.158308 BFGS: 19 10:59:56 15.398677 0.075255 BFGS: 20 10:59:56 15.398453 0.041794 BFGS: 21 10:59:56 15.398351 0.000972 BFGS: 22 10:59:56 15.398351 0.000037 BFGS: 23 10:59:56 15.398351 0.000002 BFGS: 24 10:59:57 15.398351 0.000000 Minimization converged after 24 steps. Maximum force component: 1.3518303179402995e-32 eV/Angstrom Maximum stress component: 3.5954096919463484e-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([[2.1934700978479857, 7.686710834428246e-17, 3.268855549324604e-35], [-1.0967350489239929, 1.8996008271778944, 7.634927267115323e-35], [4.461250849073364e-35, 7.941271003739184e-35, 3.5331579037073]]) forces = [[ 1.35183032e-32 -7.80479598e-33 -1.79386630e-67] [-1.35183032e-32 7.80479598e-33 1.79386630e-67]] stress = [-3.68809480e-13 -3.68809480e-13 3.59540969e-12 1.22434498e-33 -1.32936350e-46 3.91481334e-29] energy per atom = -2.0764491098850915 =============================================== ==== 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 11:00:05 18.576468 0.776036 BFGS: 1 11:00:05 18.550383 0.794832 BFGS: 2 11:00:05 18.424809 0.882427 BFGS: 3 11:00:05 18.284801 1.066564 BFGS: 4 11:00:05 18.125595 1.283098 BFGS: 5 11:00:05 17.959233 1.230302 BFGS: 6 11:00:05 17.721540 2.103888 BFGS: 7 11:00:05 17.451235 1.617136 BFGS: 8 11:00:05 17.215079 1.675508 BFGS: 9 11:00:05 16.951355 2.392230 BFGS: 10 11:00:05 16.649060 2.470599 BFGS: 11 11:00:05 16.368524 2.219327 BFGS: 12 11:00:06 16.074874 1.827132 BFGS: 13 11:00:06 15.830442 1.590972 BFGS: 14 11:00:06 15.619962 1.690790 BFGS: 15 11:00:06 15.436344 0.697064 BFGS: 16 11:00:06 15.405671 0.310236 BFGS: 17 11:00:06 15.404998 0.486875 BFGS: 18 11:00:06 15.398733 0.088327 BFGS: 19 11:00:06 15.398377 0.018520 BFGS: 20 11:00:06 15.398369 0.020888 BFGS: 21 11:00:06 15.398364 0.019962 BFGS: 22 11:00:06 15.398354 0.009401 BFGS: 23 11:00:06 15.398352 0.002506 BFGS: 24 11:00:06 15.398351 0.000330 BFGS: 25 11:00:07 15.398351 0.000022 BFGS: 26 11:00:07 15.398351 0.000002 BFGS: 27 11:00:07 15.398351 0.000000 BFGS: 28 11:00:07 15.398351 0.000000 Minimization converged after 28 steps. Maximum force component: 7.804795979759798e-33 eV/Angstrom Maximum stress component: 9.474061795628951e-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([[2.1934700978885986, -1.0411365646584384e-18, 2.8764136888645834e-35], [-1.0967350489442993, 1.8996008272130651, 2.900220635041226e-35], [1.4963473323501508e-35, 9.271381056648808e-35, 3.533157903835372]]) forces = [[ 4.50610106e-33 -7.80479598e-33 -1.19159931e-67] [-4.50610106e-33 7.80479598e-33 1.19159931e-67]] stress = [ 5.98579978e-11 5.98579978e-11 9.47406180e-11 -6.12172488e-34 -1.06031385e-33 -4.37846927e-27] energy per atom = -2.0764491098850915 =============================================== ==== 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 11:00:15 18.722926 0.690626 BFGS: 1 11:00:15 18.702263 0.706203 BFGS: 2 11:00:15 18.590015 0.791770 BFGS: 3 11:00:15 18.464443 0.883768 BFGS: 4 11:00:15 18.324624 0.987981 BFGS: 5 11:00:15 18.163952 1.299792 BFGS: 6 11:00:15 17.992243 1.260191 BFGS: 7 11:00:15 17.763650 2.099969 BFGS: 8 11:00:15 17.479984 1.788006 BFGS: 9 11:00:15 17.238124 1.720691 BFGS: 10 11:00:15 16.972973 2.301375 BFGS: 11 11:00:15 16.655502 2.683631 BFGS: 12 11:00:16 16.363979 2.293748 BFGS: 13 11:00:16 16.058613 1.892174 BFGS: 14 11:00:16 15.803451 1.598436 BFGS: 15 11:00:16 15.576213 1.777233 BFGS: 16 11:00:16 15.429692 0.502930 BFGS: 17 11:00:16 15.413960 0.374429 BFGS: 18 11:00:16 15.401012 0.348199 BFGS: 19 11:00:16 15.400323 0.224133 BFGS: 20 11:00:16 15.398437 0.055085 BFGS: 21 11:00:16 15.398358 0.014325 BFGS: 22 11:00:16 15.398351 0.000716 BFGS: 23 11:00:16 15.398351 0.000015 BFGS: 24 11:00:17 15.398351 0.000001 BFGS: 25 11:00:17 15.398351 0.000000 BFGS: 26 11:00:17 15.398351 0.000000 Minimization converged after 26 steps. Maximum force component: 1.1613208925691231e-31 eV/Angstrom Maximum stress component: 5.142344880093592e-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, 1.2436457466988183e-16, 7.930048019704696e-36], [-1.0967350489042098, 1.8996008271436278, -4.725029156020733e-35], [-5.090971439068934e-35, -1.895993499266229e-36, 3.533157903654797]]) forces = [[ 2.02774548e-32 -1.17071940e-32 -1.16132089e-31] [-6.75915159e-33 3.90239799e-33 1.16132089e-31]] stress = [-5.14234488e-11 -5.14234488e-11 -4.15553313e-11 1.10191048e-32 -2.46158877e-45 1.85404588e-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