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 15:34:46 37.262820 0.695754 BFGS: 1 15:34:46 37.241904 0.699819 BFGS: 2 15:34:46 37.133177 0.730324 BFGS: 3 15:34:46 37.018748 0.772984 BFGS: 4 15:34:46 36.895215 0.933942 BFGS: 5 15:34:46 36.754684 1.209477 BFGS: 6 15:34:46 36.604208 1.323568 BFGS: 7 15:34:46 36.452581 1.192154 BFGS: 8 15:34:46 36.307383 0.997074 BFGS: 9 15:34:46 36.156831 1.041040 BFGS: 10 15:34:46 36.001485 1.083715 BFGS: 11 15:34:46 35.842724 1.163503 BFGS: 12 15:34:46 35.666935 1.385264 BFGS: 13 15:34:46 35.474896 1.507297 BFGS: 14 15:34:46 35.283230 1.446291 BFGS: 15 15:34:46 35.109192 1.330111 BFGS: 16 15:34:46 34.933120 1.537712 BFGS: 17 15:34:46 34.738877 1.732085 BFGS: 18 15:34:46 34.535578 1.774292 BFGS: 19 15:34:46 34.331379 1.624958 BFGS: 20 15:34:46 34.126089 1.657820 BFGS: 21 15:34:46 33.926602 1.598658 BFGS: 22 15:34:46 33.745064 1.577488 BFGS: 23 15:34:46 33.550111 1.778530 BFGS: 24 15:34:46 33.336605 1.822271 BFGS: 25 15:34:46 33.118199 1.897009 BFGS: 26 15:34:46 32.898184 1.938965 BFGS: 27 15:34:46 32.680001 1.674394 BFGS: 28 15:34:46 32.477241 1.512681 BFGS: 29 15:34:46 32.276873 1.537390 BFGS: 30 15:34:46 32.052368 2.086962 BFGS: 31 15:34:46 31.792062 2.254322 BFGS: 32 15:34:46 31.554468 1.585108 BFGS: 33 15:34:46 31.393002 0.915097 BFGS: 34 15:34:46 31.287402 0.422995 BFGS: 35 15:34:46 31.244368 0.256002 BFGS: 36 15:34:46 31.240245 0.131611 BFGS: 37 15:34:46 31.238243 0.065074 BFGS: 38 15:34:46 31.237763 0.046753 BFGS: 39 15:34:46 31.237677 0.012390 BFGS: 40 15:34:46 31.237671 0.001304 BFGS: 41 15:34:46 31.237671 0.000039 BFGS: 42 15:34:47 31.237671 0.000001 BFGS: 43 15:34:47 31.237671 0.000000 BFGS: 44 15:34:47 31.237671 0.000000 Minimization converged after 44 steps. Maximum force component: 2.381952231281432e-10 eV/Angstrom Maximum stress component: 4.910223459479231e-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([[2.1751967442102518, 4.351335438241059e-17, -5.887092193486302e-34], [-1.0875983721051259, 1.8837756387152769, -1.1811345351260458e-33], [3.133220757353464e-33, 9.228342372819821e-33, 7.683582010397319]]) forces = [[-4.46856165e-32 1.54795516e-32 -2.38195223e-10] [ 2.68113699e-32 -1.54795516e-32 -2.38195223e-10] [ 4.46856165e-32 -1.54795516e-32 2.38195223e-10] [-2.68113699e-32 1.54795516e-32 2.38195223e-10]] stress = [-3.62403611e-11 -3.62403611e-11 -4.91022346e-11 7.09653440e-34 2.45831163e-34 -7.48460970e-27] energy per atom = -1.966206981220517 =============================================== ==== 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 15:34:48 154.933212 233.070836 BFGS: 1 15:34:48 114.837386 158.582267 BFGS: 2 15:34:48 104.498279 140.668372 BFGS: 3 15:34:48 96.930908 127.654325 BFGS: 4 15:34:48 90.662262 116.815104 BFGS: 5 15:34:48 85.156472 107.174165 BFGS: 6 15:34:48 80.204981 98.388556 BFGS: 7 15:34:48 75.710214 90.285127 BFGS: 8 15:34:48 71.614449 82.782875 BFGS: 9 15:34:48 67.876329 75.793648 BFGS: 10 15:34:48 64.448799 69.274393 BFGS: 11 15:34:48 61.313669 63.197934 BFGS: 12 15:34:48 58.456716 57.583957 BFGS: 13 15:34:48 55.847957 52.365416 BFGS: 14 15:34:48 53.470973 47.545149 BFGS: 15 15:34:48 51.312656 43.088015 BFGS: 16 15:34:48 49.359228 38.982952 BFGS: 17 15:34:48 47.563922 35.133118 BFGS: 18 15:34:48 45.931035 31.576333 BFGS: 19 15:34:48 44.451039 28.326290 BFGS: 20 15:34:49 43.104358 25.358115 BFGS: 21 15:34:49 41.885009 22.634802 BFGS: 22 15:34:49 40.778228 20.127275 BFGS: 23 15:34:49 39.779691 17.827677 BFGS: 24 15:34:49 38.881420 15.738939 BFGS: 25 15:34:49 38.103988 13.891448 BFGS: 26 15:34:49 37.456819 12.264259 BFGS: 27 15:34:49 36.912876 10.823972 BFGS: 28 15:34:49 36.444720 9.563083 BFGS: 29 15:34:49 36.027503 8.422088 BFGS: 30 15:34:49 35.644571 7.385622 BFGS: 31 15:34:49 35.280721 6.422626 BFGS: 32 15:34:49 34.937939 5.525138 BFGS: 33 15:34:49 34.625939 4.709910 BFGS: 34 15:34:49 34.352817 4.007335 BFGS: 35 15:34:49 34.104417 3.403159 BFGS: 36 15:34:49 33.861977 3.153275 BFGS: 37 15:34:49 33.618343 2.930093 BFGS: 38 15:34:49 33.377185 2.687648 BFGS: 39 15:34:49 33.152945 2.492332 BFGS: 40 15:34:49 32.960236 2.355031 BFGS: 41 15:34:49 32.797625 2.250484 BFGS: 42 15:34:49 32.655797 2.187959 BFGS: 43 15:34:49 32.524574 2.155324 BFGS: 44 15:34:49 32.399254 2.148281 BFGS: 45 15:34:49 32.278530 2.151857 BFGS: 46 15:34:49 32.162588 2.103373 BFGS: 47 15:34:49 32.054962 1.985186 BFGS: 48 15:34:49 31.956833 1.862383 BFGS: 49 15:34:49 31.867409 1.737751 BFGS: 50 15:34:49 31.786519 1.607965 BFGS: 51 15:34:49 31.715298 1.461967 BFGS: 52 15:34:49 31.653569 1.329747 BFGS: 53 15:34:49 31.600228 1.212987 BFGS: 54 15:34:49 31.553987 1.110360 BFGS: 55 15:34:49 31.513591 1.018446 BFGS: 56 15:34:49 31.477997 0.932784 BFGS: 57 15:34:49 31.446930 0.829808 BFGS: 58 15:34:49 31.419970 0.832571 BFGS: 59 15:34:49 31.396261 0.826134 BFGS: 60 15:34:49 31.375228 1.007942 BFGS: 61 15:34:49 31.356485 1.217163 BFGS: 62 15:34:49 31.339802 1.418788 BFGS: 63 15:34:49 31.324976 1.606041 BFGS: 64 15:34:49 31.313257 1.726881 BFGS: 65 15:34:49 31.305703 1.714140 BFGS: 66 15:34:49 31.293288 1.521247 BFGS: 67 15:34:49 31.285192 1.277702 BFGS: 68 15:34:49 31.275910 0.992273 BFGS: 69 15:34:49 31.258107 0.428924 BFGS: 70 15:34:49 31.243645 0.156847 BFGS: 71 15:34:49 31.238155 0.071732 BFGS: 72 15:34:49 31.237689 0.026478 BFGS: 73 15:34:49 31.237672 0.003849 BFGS: 74 15:34:49 31.237671 0.000100 BFGS: 75 15:34:49 31.237671 0.000005 BFGS: 76 15:34:49 31.237671 0.000001 BFGS: 77 15:34:49 31.237671 0.000000 BFGS: 78 15:34:49 31.237671 0.000000 BFGS: 79 15:34:49 31.237671 0.000000 Minimization converged after 79 steps. Maximum force component: 5.781950609688354e-10 eV/Angstrom Maximum stress component: 3.396129095340465e-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([[2.1751967440903077, -1.7000696667408362e-17, 4.128726319651767e-35], [-1.0875983720451539, 1.8837756386114073, -1.0383238358579446e-34], [-2.6454191411573036e-35, 6.887425318585587e-35, 7.68358201006074]]) forces = [[-9.83083562e-32 4.64386549e-32 5.78195061e-10] [ 6.25598631e-32 -4.64386549e-32 5.78195061e-10] [ 7.14969864e-32 -3.09591032e-32 -5.78195061e-10] [-9.83083562e-32 4.64386549e-32 -5.78195061e-10]] stress = [-2.25654987e-10 -2.25654987e-10 -3.39612910e-10 -4.96757401e-34 1.10624022e-33 1.13672982e-26] energy per atom = -1.9662069812205347 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0