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 09:24:26 37.262820 0.695754 BFGS: 1 09:24:26 37.241904 0.699819 BFGS: 2 09:24:26 37.133177 0.730324 BFGS: 3 09:24:26 37.018748 0.772984 BFGS: 4 09:24:26 36.895215 0.933942 BFGS: 5 09:24:26 36.754684 1.209477 BFGS: 6 09:24:27 36.604208 1.323568 BFGS: 7 09:24:27 36.452581 1.192154 BFGS: 8 09:24:27 36.307383 0.997074 BFGS: 9 09:24:27 36.156831 1.041040 BFGS: 10 09:24:27 36.001485 1.083715 BFGS: 11 09:24:27 35.842724 1.163503 BFGS: 12 09:24:27 35.666935 1.385264 BFGS: 13 09:24:27 35.474896 1.507297 BFGS: 14 09:24:27 35.283230 1.446291 BFGS: 15 09:24:28 35.109192 1.330111 BFGS: 16 09:24:28 34.933120 1.537712 BFGS: 17 09:24:28 34.738877 1.732085 BFGS: 18 09:24:28 34.535578 1.774292 BFGS: 19 09:24:28 34.331379 1.624958 BFGS: 20 09:24:28 34.126089 1.657820 BFGS: 21 09:24:28 33.926602 1.598658 BFGS: 22 09:24:28 33.745064 1.577488 BFGS: 23 09:24:28 33.550111 1.778530 BFGS: 24 09:24:29 33.336605 1.822271 BFGS: 25 09:24:29 33.118199 1.897009 BFGS: 26 09:24:29 32.898184 1.938965 BFGS: 27 09:24:29 32.680001 1.674394 BFGS: 28 09:24:29 32.477241 1.512681 BFGS: 29 09:24:29 32.276873 1.537390 BFGS: 30 09:24:29 32.052368 2.086962 BFGS: 31 09:24:29 31.792062 2.254322 BFGS: 32 09:24:30 31.554468 1.585108 BFGS: 33 09:24:30 31.393002 0.915097 BFGS: 34 09:24:30 31.287402 0.422995 BFGS: 35 09:24:30 31.244368 0.256002 BFGS: 36 09:24:30 31.240245 0.131611 BFGS: 37 09:24:30 31.238243 0.065074 BFGS: 38 09:24:30 31.237763 0.046753 BFGS: 39 09:24:31 31.237677 0.012390 BFGS: 40 09:24:31 31.237671 0.001304 BFGS: 41 09:24:31 31.237671 0.000039 BFGS: 42 09:24:31 31.237671 0.000001 BFGS: 43 09:24:31 31.237671 0.000000 BFGS: 44 09:24:31 31.237671 0.000000 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 09:24:40 154.933212 233.070836 BFGS: 1 09:24:40 114.837386 158.582267 BFGS: 2 09:24:40 104.498279 140.668372 BFGS: 3 09:24:40 96.930908 127.654325 BFGS: 4 09:24:40 90.662262 116.815104 BFGS: 5 09:24:40 85.156472 107.174165 BFGS: 6 09:24:41 80.204981 98.388556 BFGS: 7 09:24:41 75.710214 90.285127 BFGS: 8 09:24:41 71.614449 82.782875 BFGS: 9 09:24:41 67.876329 75.793648 BFGS: 10 09:24:41 64.448799 69.274393 BFGS: 11 09:24:41 61.313669 63.197934 BFGS: 12 09:24:41 58.456716 57.583957 BFGS: 13 09:24:41 55.847957 52.365416 BFGS: 14 09:24:42 53.470973 47.545149 BFGS: 15 09:24:42 51.312656 43.088015 BFGS: 16 09:24:42 49.359228 38.982952 BFGS: 17 09:24:42 47.563922 35.133118 BFGS: 18 09:24:42 45.931035 31.576333 BFGS: 19 09:24:42 44.451039 28.326290 BFGS: 20 09:24:42 43.104358 25.358115 BFGS: 21 09:24:43 41.885009 22.634802 BFGS: 22 09:24:43 40.778228 20.127275 BFGS: 23 09:24:43 39.779691 17.827677 BFGS: 24 09:24:43 38.881420 15.738939 BFGS: 25 09:24:43 38.103988 13.891448 BFGS: 26 09:24:43 37.456819 12.264259 BFGS: 27 09:24:43 36.912876 10.823972 BFGS: 28 09:24:43 36.444720 9.563083 BFGS: 29 09:24:43 36.027503 8.422088 BFGS: 30 09:24:43 35.644571 7.385622 BFGS: 31 09:24:44 35.280721 6.422626 BFGS: 32 09:24:44 34.937939 5.525138 BFGS: 33 09:24:44 34.625939 4.709910 BFGS: 34 09:24:44 34.352817 4.007335 BFGS: 35 09:24:44 34.104417 3.403159 BFGS: 36 09:24:44 33.861977 3.153275 BFGS: 37 09:24:44 33.618343 2.930093 BFGS: 38 09:24:44 33.377185 2.687648 BFGS: 39 09:24:44 33.152945 2.492332 BFGS: 40 09:24:44 32.960236 2.355031 BFGS: 41 09:24:45 32.797625 2.250484 BFGS: 42 09:24:45 32.655797 2.187959 BFGS: 43 09:24:45 32.524574 2.155324 BFGS: 44 09:24:45 32.399254 2.148281 BFGS: 45 09:24:45 32.278530 2.151857 BFGS: 46 09:24:45 32.162588 2.103373 BFGS: 47 09:24:45 32.054962 1.985186 BFGS: 48 09:24:45 31.956833 1.862383 BFGS: 49 09:24:45 31.867409 1.737751 BFGS: 50 09:24:46 31.786519 1.607965 BFGS: 51 09:24:46 31.715298 1.461967 BFGS: 52 09:24:46 31.653569 1.329747 BFGS: 53 09:24:46 31.600228 1.212987 BFGS: 54 09:24:46 31.553987 1.110360 BFGS: 55 09:24:46 31.513591 1.018446 BFGS: 56 09:24:46 31.477997 0.932784 BFGS: 57 09:24:46 31.446930 0.829808 BFGS: 58 09:24:46 31.419970 0.832571 BFGS: 59 09:24:46 31.396261 0.826134 BFGS: 60 09:24:47 31.375228 1.007942 BFGS: 61 09:24:47 31.356485 1.217163 BFGS: 62 09:24:47 31.339802 1.418788 BFGS: 63 09:24:47 31.324976 1.606041 BFGS: 64 09:24:47 31.313257 1.726881 BFGS: 65 09:24:47 31.305703 1.714140 BFGS: 66 09:24:47 31.293288 1.521247 BFGS: 67 09:24:47 31.285192 1.277702 BFGS: 68 09:24:47 31.275910 0.992273 BFGS: 69 09:24:47 31.258107 0.428924 BFGS: 70 09:24:47 31.243645 0.156847 BFGS: 71 09:24:47 31.238155 0.071732 BFGS: 72 09:24:47 31.237689 0.026478 BFGS: 73 09:24:48 31.237672 0.003849 BFGS: 74 09:24:48 31.237671 0.000100 BFGS: 75 09:24:48 31.237671 0.000005 BFGS: 76 09:24:48 31.237671 0.000001 BFGS: 77 09:24:48 31.237671 0.000000 BFGS: 78 09:24:48 31.237671 0.000000 BFGS: 79 09:24:48 31.237671 0.000000 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