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 14:57:18 18.786902 0.6645 BFGS: 1 14:57:18 18.771793 0.6760 BFGS: 2 14:57:18 18.687830 0.7389 BFGS: 3 14:57:18 18.596308 0.8032 BFGS: 4 14:57:18 18.494796 0.8947 BFGS: 5 14:57:18 18.363130 1.0733 BFGS: 6 14:57:18 18.202686 1.3940 BFGS: 7 14:57:18 18.004081 1.9054 BFGS: 8 14:57:18 17.814531 1.7110 BFGS: 9 14:57:18 17.646986 1.4560 BFGS: 10 14:57:18 17.468640 1.4872 BFGS: 11 14:57:18 17.286420 1.4675 BFGS: 12 14:57:18 17.106094 1.3681 BFGS: 13 14:57:18 16.927719 1.4408 BFGS: 14 14:57:18 16.776088 1.3167 BFGS: 15 14:57:18 16.580722 1.5044 BFGS: 16 14:57:18 16.493736 0.6294 BFGS: 17 14:57:18 16.486315 0.6042 BFGS: 18 14:57:18 16.422730 0.6083 BFGS: 19 14:57:18 16.345958 0.8401 BFGS: 20 14:57:18 16.295970 0.5826 BFGS: 21 14:57:18 16.236472 0.9237 BFGS: 22 14:57:18 16.163243 0.9801 BFGS: 23 14:57:18 16.047485 1.1796 BFGS: 24 14:57:18 15.885726 1.2996 BFGS: 25 14:57:18 15.687908 1.8176 BFGS: 26 14:57:18 15.573740 2.3253 BFGS: 27 14:57:18 15.488590 1.8972 BFGS: 28 14:57:18 15.434598 0.8013 BFGS: 29 14:57:18 15.419458 0.3798 BFGS: 30 14:57:18 15.410510 0.3136 BFGS: 31 14:57:18 15.398502 0.0515 BFGS: 32 14:57:18 15.398415 0.0389 BFGS: 33 14:57:18 15.398362 0.0211 BFGS: 34 14:57:18 15.398353 0.0083 BFGS: 35 14:57:18 15.398351 0.0009 BFGS: 36 14:57:18 15.398351 0.0001 BFGS: 37 14:57:18 15.398351 0.0000 BFGS: 38 14:57:18 15.398351 0.0000 BFGS: 39 14:57:18 15.398351 0.0000 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 14:57:19 18.365301 0.8840 BFGS: 1 14:57:19 18.331388 0.9142 BFGS: 2 14:57:19 18.184319 1.1891 BFGS: 3 14:57:19 18.026812 1.1844 BFGS: 4 14:57:19 17.841585 1.6979 BFGS: 5 14:57:19 17.574326 1.9906 BFGS: 6 14:57:19 17.342818 1.5539 BFGS: 7 14:57:19 17.109482 1.6417 BFGS: 8 14:57:19 16.828981 2.6140 BFGS: 9 14:57:19 16.553495 1.9424 BFGS: 10 14:57:19 16.254969 2.0642 BFGS: 11 14:57:19 15.989758 1.7040 BFGS: 12 14:57:19 15.757861 1.4095 BFGS: 13 14:57:19 15.540523 1.5874 BFGS: 14 14:57:19 15.420857 0.3205 BFGS: 15 14:57:19 15.411425 0.3673 BFGS: 16 14:57:19 15.409619 0.5007 BFGS: 17 14:57:19 15.401446 0.2845 BFGS: 18 14:57:19 15.399259 0.1583 BFGS: 19 14:57:19 15.398677 0.0753 BFGS: 20 14:57:19 15.398453 0.0418 BFGS: 21 14:57:19 15.398351 0.0010 BFGS: 22 14:57:19 15.398351 0.0000 BFGS: 23 14:57:19 15.398351 0.0000 BFGS: 24 14:57:19 15.398351 0.0000 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 14:57:20 18.576468 0.7760 BFGS: 1 14:57:20 18.550383 0.7948 BFGS: 2 14:57:20 18.424809 0.8824 BFGS: 3 14:57:20 18.284801 1.0666 BFGS: 4 14:57:20 18.125595 1.2831 BFGS: 5 14:57:20 17.959233 1.2303 BFGS: 6 14:57:20 17.721540 2.1039 BFGS: 7 14:57:20 17.451235 1.6171 BFGS: 8 14:57:20 17.215079 1.6755 BFGS: 9 14:57:20 16.951355 2.3922 BFGS: 10 14:57:20 16.649060 2.4706 BFGS: 11 14:57:20 16.368524 2.2193 BFGS: 12 14:57:20 16.074874 1.8271 BFGS: 13 14:57:20 15.830442 1.5910 BFGS: 14 14:57:20 15.619962 1.6908 BFGS: 15 14:57:20 15.436344 0.6971 BFGS: 16 14:57:20 15.405671 0.3102 BFGS: 17 14:57:20 15.404998 0.4869 BFGS: 18 14:57:20 15.398733 0.0883 BFGS: 19 14:57:20 15.398377 0.0185 BFGS: 20 14:57:20 15.398369 0.0209 BFGS: 21 14:57:20 15.398364 0.0200 BFGS: 22 14:57:20 15.398354 0.0094 BFGS: 23 14:57:20 15.398352 0.0025 BFGS: 24 14:57:20 15.398351 0.0003 BFGS: 25 14:57:20 15.398351 0.0000 BFGS: 26 14:57:20 15.398351 0.0000 BFGS: 27 14:57:20 15.398351 0.0000 BFGS: 28 14:57:20 15.398351 0.0000 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 14:57:21 18.722926 0.6906 BFGS: 1 14:57:21 18.702263 0.7062 BFGS: 2 14:57:21 18.590015 0.7918 BFGS: 3 14:57:21 18.464443 0.8838 BFGS: 4 14:57:21 18.324624 0.9880 BFGS: 5 14:57:21 18.163952 1.2998 BFGS: 6 14:57:21 17.992243 1.2602 BFGS: 7 14:57:21 17.763650 2.1000 BFGS: 8 14:57:21 17.479984 1.7880 BFGS: 9 14:57:21 17.238124 1.7207 BFGS: 10 14:57:21 16.972973 2.3014 BFGS: 11 14:57:21 16.655502 2.6836 BFGS: 12 14:57:21 16.363979 2.2937 BFGS: 13 14:57:21 16.058613 1.8922 BFGS: 14 14:57:21 15.803451 1.5984 BFGS: 15 14:57:21 15.576213 1.7772 BFGS: 16 14:57:21 15.429692 0.5029 BFGS: 17 14:57:21 15.413960 0.3744 BFGS: 18 14:57:21 15.401012 0.3482 BFGS: 19 14:57:21 15.400323 0.2241 BFGS: 20 14:57:21 15.398437 0.0551 BFGS: 21 14:57:21 15.398358 0.0143 BFGS: 22 14:57:21 15.398351 0.0007 BFGS: 23 14:57:21 15.398351 0.0000 BFGS: 24 14:57:21 15.398351 0.0000 BFGS: 25 14:57:21 15.398351 0.0000 BFGS: 26 14:57:21 15.398351 0.0000 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