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_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000 ==== 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 15:27:31 37.262820 0.6958 BFGS: 1 15:27:31 37.241904 0.6998 BFGS: 2 15:27:31 37.133177 0.7303 BFGS: 3 15:27:31 37.018748 0.7730 BFGS: 4 15:27:31 36.895215 0.9339 BFGS: 5 15:27:31 36.754684 1.2095 BFGS: 6 15:27:31 36.604208 1.3236 BFGS: 7 15:27:31 36.452581 1.1922 BFGS: 8 15:27:31 36.307383 0.9971 BFGS: 9 15:27:31 36.156831 1.0410 BFGS: 10 15:27:31 36.001485 1.0837 BFGS: 11 15:27:31 35.842724 1.1635 BFGS: 12 15:27:31 35.666935 1.3853 BFGS: 13 15:27:31 35.474896 1.5073 BFGS: 14 15:27:31 35.283230 1.4463 BFGS: 15 15:27:31 35.109192 1.3301 BFGS: 16 15:27:31 34.933120 1.5377 BFGS: 17 15:27:31 34.738877 1.7321 BFGS: 18 15:27:31 34.535578 1.7743 BFGS: 19 15:27:31 34.331379 1.6250 BFGS: 20 15:27:31 34.126089 1.6578 BFGS: 21 15:27:31 33.926602 1.5987 BFGS: 22 15:27:31 33.745064 1.5775 BFGS: 23 15:27:31 33.550111 1.7785 BFGS: 24 15:27:31 33.336605 1.8223 BFGS: 25 15:27:31 33.118199 1.8970 BFGS: 26 15:27:31 32.898184 1.9390 BFGS: 27 15:27:31 32.680001 1.6744 BFGS: 28 15:27:31 32.477241 1.5127 BFGS: 29 15:27:31 32.276873 1.5374 BFGS: 30 15:27:31 32.052368 2.0870 BFGS: 31 15:27:31 31.792062 2.2543 BFGS: 32 15:27:31 31.554468 1.5851 BFGS: 33 15:27:31 31.393002 0.9151 BFGS: 34 15:27:31 31.287402 0.4230 BFGS: 35 15:27:31 31.244368 0.2560 BFGS: 36 15:27:31 31.240245 0.1316 BFGS: 37 15:27:31 31.238243 0.0651 BFGS: 38 15:27:31 31.237763 0.0468 BFGS: 39 15:27:31 31.237677 0.0124 BFGS: 40 15:27:31 31.237671 0.0013 BFGS: 41 15:27:31 31.237671 0.0000 BFGS: 42 15:27:31 31.237671 0.0000 BFGS: 43 15:27:31 31.237671 0.0000 BFGS: 44 15:27:31 31.237671 0.0000 Minimization converged after 44 steps. Maximum force component: 2.3819394941420723e-10 eV/Angstrom Maximum stress component: 4.910203712221007e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61861877] [0.66666666 0.33333334 0.11861877] [0.66666666 0.33333334 0.38138123] [0.33333333 0.66666667 0.88138123]] cellpar = Cell([[2.1751967442102527, 1.3087740654828267e-16, -3.477475703215045e-35], [-1.0875983721051263, 1.8837756387152798, -5.525922614146637e-35], [1.991875407537317e-34, 6.287464970658639e-34, 7.683582010397316]]) forces = [[-1.02776918e-31 5.41784307e-32 -2.38193949e-10] [ 6.70284247e-32 -5.41784307e-32 -2.38193949e-10] [ 6.70284247e-32 -5.41784307e-32 2.38193949e-10] [-5.80913014e-32 3.86988791e-32 2.38193949e-10]] stress = [-3.62380149e-11 -3.62380149e-11 -4.91020371e-11 2.27089098e-33 2.17666609e-43 2.48576225e-26] energy per atom = -1.9662069812205152 =============================================== ==== 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 15:27:32 154.933212 233.0708 BFGS: 1 15:27:32 114.837386 158.5823 BFGS: 2 15:27:32 104.498279 140.6684 BFGS: 3 15:27:32 96.930908 127.6543 BFGS: 4 15:27:32 90.662262 116.8151 BFGS: 5 15:27:32 85.156472 107.1742 BFGS: 6 15:27:32 80.204981 98.3886 BFGS: 7 15:27:32 75.710214 90.2851 BFGS: 8 15:27:32 71.614449 82.7829 BFGS: 9 15:27:32 67.876329 75.7936 BFGS: 10 15:27:32 64.448799 69.2744 BFGS: 11 15:27:32 61.313669 63.1979 BFGS: 12 15:27:32 58.456716 57.5840 BFGS: 13 15:27:32 55.847957 52.3654 BFGS: 14 15:27:32 53.470973 47.5451 BFGS: 15 15:27:32 51.312656 43.0880 BFGS: 16 15:27:32 49.359228 38.9830 BFGS: 17 15:27:32 47.563922 35.1331 BFGS: 18 15:27:32 45.931035 31.5763 BFGS: 19 15:27:32 44.451039 28.3263 BFGS: 20 15:27:32 43.104358 25.3581 BFGS: 21 15:27:32 41.885009 22.6348 BFGS: 22 15:27:32 40.778228 20.1273 BFGS: 23 15:27:32 39.779691 17.8277 BFGS: 24 15:27:32 38.881420 15.7389 BFGS: 25 15:27:32 38.103988 13.8914 BFGS: 26 15:27:32 37.456819 12.2643 BFGS: 27 15:27:32 36.912876 10.8240 BFGS: 28 15:27:32 36.444720 9.5631 BFGS: 29 15:27:32 36.027503 8.4221 BFGS: 30 15:27:32 35.644571 7.3856 BFGS: 31 15:27:32 35.280721 6.4226 BFGS: 32 15:27:32 34.937939 5.5251 BFGS: 33 15:27:32 34.625939 4.7099 BFGS: 34 15:27:32 34.352817 4.0073 BFGS: 35 15:27:32 34.104417 3.4032 BFGS: 36 15:27:32 33.861977 3.1533 BFGS: 37 15:27:32 33.618343 2.9301 BFGS: 38 15:27:32 33.377185 2.6876 BFGS: 39 15:27:32 33.152945 2.4923 BFGS: 40 15:27:32 32.960236 2.3550 BFGS: 41 15:27:32 32.797625 2.2505 BFGS: 42 15:27:32 32.655797 2.1880 BFGS: 43 15:27:32 32.524574 2.1553 BFGS: 44 15:27:32 32.399254 2.1483 BFGS: 45 15:27:32 32.278530 2.1519 BFGS: 46 15:27:32 32.162588 2.1034 BFGS: 47 15:27:32 32.054962 1.9852 BFGS: 48 15:27:32 31.956833 1.8624 BFGS: 49 15:27:32 31.867409 1.7378 BFGS: 50 15:27:32 31.786519 1.6080 BFGS: 51 15:27:32 31.715298 1.4620 BFGS: 52 15:27:32 31.653569 1.3297 BFGS: 53 15:27:32 31.600228 1.2130 BFGS: 54 15:27:32 31.553987 1.1104 BFGS: 55 15:27:32 31.513591 1.0184 BFGS: 56 15:27:32 31.477997 0.9328 BFGS: 57 15:27:32 31.446930 0.8298 BFGS: 58 15:27:32 31.419970 0.8326 BFGS: 59 15:27:32 31.396261 0.8261 BFGS: 60 15:27:32 31.375228 1.0079 BFGS: 61 15:27:32 31.356485 1.2172 BFGS: 62 15:27:32 31.339802 1.4188 BFGS: 63 15:27:32 31.324976 1.6060 BFGS: 64 15:27:32 31.313257 1.7269 BFGS: 65 15:27:32 31.305703 1.7141 BFGS: 66 15:27:32 31.293288 1.5212 BFGS: 67 15:27:32 31.285192 1.2777 BFGS: 68 15:27:32 31.275910 0.9923 BFGS: 69 15:27:32 31.258107 0.4289 BFGS: 70 15:27:32 31.243645 0.1568 BFGS: 71 15:27:32 31.238155 0.0717 BFGS: 72 15:27:32 31.237689 0.0265 BFGS: 73 15:27:32 31.237672 0.0038 BFGS: 74 15:27:32 31.237671 0.0001 BFGS: 75 15:27:32 31.237671 0.0000 BFGS: 76 15:27:32 31.237671 0.0000 BFGS: 77 15:27:32 31.237671 0.0000 BFGS: 78 15:27:32 31.237671 0.0000 BFGS: 79 15:27:32 31.237671 0.0000 Minimization converged after 79 steps. Maximum force component: 5.781901830890515e-10 eV/Angstrom Maximum stress component: 3.396138827917733e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61861877] [0.66666666 0.33333334 0.11861877] [0.66666666 0.33333334 0.38138123] [0.33333333 0.66666667 0.88138123]] cellpar = Cell([[2.1751967440903064, -1.425460255771644e-17, -1.0270026425325817e-34], [-1.0875983720451532, 1.8837756386114066, -1.6974762244446667e-34], [-8.532196738424046e-36, -3.758588301368536e-34, 7.68358201006074]]) forces = [[-5.36227398e-32 -2.82830567e-44 5.78190183e-10] [-3.57484932e-32 3.09591032e-32 5.78190183e-10] [-2.68113699e-32 1.54795516e-32 -5.78190183e-10] [-8.93712329e-33 -1.54795516e-32 -5.78190183e-10]] stress = [-2.25656496e-10 -2.25656496e-10 -3.39613883e-10 2.55475235e-33 4.91662319e-34 -1.13990287e-25] energy per atom = -1.9662069812205338 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0