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: MEAM_LAMMPS_LeeLee_2014_ZrH__MO_946208788356_002 ==== 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 15:34:57 4.747325 3.392694 BFGS: 1 15:34:57 4.544393 3.275101 BFGS: 2 15:34:57 4.341835 3.154419 BFGS: 3 15:34:57 4.145852 3.034399 BFGS: 4 15:34:57 3.956067 2.915034 BFGS: 5 15:34:57 3.772051 2.796285 BFGS: 6 15:34:57 3.854127 5.230468 BFGS: 7 15:34:57 3.526151 1.777095 BFGS: 8 15:34:57 3.357274 1.781894 BFGS: 9 15:34:57 3.212401 2.359048 BFGS: 10 15:34:57 3.074715 2.358732 BFGS: 11 15:34:57 2.942385 2.273115 BFGS: 12 15:34:57 2.815337 2.189956 BFGS: 13 15:34:57 2.693354 2.109103 BFGS: 14 15:34:57 2.576243 2.030421 BFGS: 15 15:34:57 2.463827 1.953793 BFGS: 16 15:34:57 2.355948 1.879124 BFGS: 17 15:34:57 2.252462 1.806336 BFGS: 18 15:34:57 2.153236 1.735376 BFGS: 19 15:34:57 2.058144 1.666204 BFGS: 20 15:34:57 1.967068 1.598802 BFGS: 21 15:34:57 1.879894 1.533163 BFGS: 22 15:34:57 1.796506 1.469293 BFGS: 23 15:34:57 1.716792 1.407207 BFGS: 24 15:34:57 1.640637 1.346925 BFGS: 25 15:34:57 1.567922 1.288469 BFGS: 26 15:34:57 1.498530 1.231860 BFGS: 27 15:34:57 1.432338 1.177119 BFGS: 28 15:34:57 1.369225 1.124258 BFGS: 29 15:34:57 1.309066 1.073287 BFGS: 30 15:34:57 1.251736 1.024206 BFGS: 31 15:34:57 1.197112 0.977009 BFGS: 32 15:34:57 1.145071 0.931681 BFGS: 33 15:34:57 1.095493 0.888202 BFGS: 34 15:34:57 1.048260 0.846542 BFGS: 35 15:34:57 1.003258 0.806667 BFGS: 36 15:34:57 0.960374 0.768535 BFGS: 37 15:34:57 0.919504 0.732102 BFGS: 38 15:34:57 0.880544 0.697318 BFGS: 39 15:34:57 0.843396 0.664133 BFGS: 40 15:34:57 0.807968 0.632490 BFGS: 41 15:34:57 0.774171 0.602335 BFGS: 42 15:34:57 0.741920 0.573611 BFGS: 43 15:34:57 0.711138 0.546261 BFGS: 44 15:34:57 0.669235 1.382715 BFGS: 45 15:34:57 0.526265 0.544520 BFGS: 46 15:34:57 0.518995 0.537775 BFGS: 47 15:34:57 0.501556 3.099025 BFGS: 48 15:34:57 0.443677 2.056445 BFGS: 49 15:34:57 0.405952 1.676197 BFGS: 50 15:34:57 0.373678 1.654622 BFGS: 51 15:34:57 0.342991 1.501096 BFGS: 52 15:34:57 0.315086 1.430070 BFGS: 53 15:34:57 0.289087 1.320067 BFGS: 54 15:34:57 0.265260 1.249777 BFGS: 55 15:34:57 0.243162 1.157972 BFGS: 56 15:34:57 0.222897 1.096840 BFGS: 57 15:34:57 0.204124 1.014712 BFGS: 58 15:34:57 0.186941 0.966381 BFGS: 59 15:34:57 0.171004 0.886358 BFGS: 60 15:34:57 0.156492 0.858079 BFGS: 61 15:34:57 0.142948 0.765421 BFGS: 62 15:34:57 0.130789 0.779590 BFGS: 63 15:34:57 0.116742 0.772509 BFGS: 64 15:34:57 0.014586 1.360205 BFGS: 65 15:34:57 -0.003854 0.425739 BFGS: 66 15:34:57 -0.005350 0.308221 BFGS: 67 15:34:57 -0.006933 0.008228 BFGS: 68 15:34:57 -0.006934 0.001894 BFGS: 69 15:34:57 -0.006935 0.000024 BFGS: 70 15:34:57 -0.006935 0.000000 BFGS: 71 15:34:57 -0.006935 0.000000 Minimization converged after 71 steps. Maximum force component: 1.5303246950898464e-12 eV/Angstrom Maximum stress component: 3.0012361775167764e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.60811536] [0.66666666 0.33333334 0.10811536] [0.66666666 0.33333334 0.39188464] [0.33333333 0.66666667 0.89188464]] cellpar = Cell([[5.7806154779027485, -8.360472635790554e-17, 5.467786698652453e-37], [-2.8903077389513743, 5.006159853373304, 2.4878864476033573e-35], [1.3541805580177175e-35, 2.433884164075524e-34, 17.545177511353682]]) forces = [[-1.34888012e-45 -2.31714589e-45 1.53032470e-12] [-1.68639544e-45 2.35960352e-45 1.53032470e-12] [ 1.68639544e-45 -2.35960352e-45 -1.53032470e-12] [ 1.34888012e-45 2.31714589e-45 -1.53032470e-12]] stress = [ 5.62130768e-46 5.62130768e-46 3.00123618e-14 -2.51014103e-47 -8.64598724e-48 -1.18936498e-61] energy per atom = -0.0017336340653764564 =============================================== ==== 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 15:34:58 6.202681 7.907707 BFGS: 1 15:34:58 5.177551 5.818627 BFGS: 2 15:34:58 4.737454 5.819663 BFGS: 3 15:34:58 4.302804 5.692658 BFGS: 4 15:34:58 3.880107 5.587770 BFGS: 5 15:34:58 3.467822 5.477297 BFGS: 6 15:34:58 3.066102 5.367459 BFGS: 7 15:34:58 2.674717 5.257027 BFGS: 8 15:34:58 2.293524 5.146574 BFGS: 9 15:34:58 1.922353 5.036170 BFGS: 10 15:34:58 1.561036 4.926016 BFGS: 11 15:34:58 1.209400 4.816251 BFGS: 12 15:34:58 0.867271 4.707019 BFGS: 13 15:34:59 0.534472 4.598448 BFGS: 14 15:34:59 0.210827 4.490651 BFGS: 15 15:34:59 -0.103843 4.383744 BFGS: 16 15:34:59 -0.409717 4.277823 BFGS: 17 15:34:59 -0.706974 4.172981 BFGS: 18 15:34:59 -0.995794 4.069299 BFGS: 19 15:34:59 -1.276353 3.966852 BFGS: 20 15:34:59 -1.548831 3.865704 BFGS: 21 15:34:59 -1.813404 3.765923 BFGS: 22 15:34:59 -2.070247 3.667560 BFGS: 23 15:34:59 -2.319537 3.570665 BFGS: 24 15:34:59 -2.561444 3.475281 BFGS: 25 15:34:59 -2.796143 3.381445 BFGS: 26 15:34:59 -3.023801 3.289187 BFGS: 27 15:34:59 -3.244587 3.198540 BFGS: 28 15:34:59 -3.458667 3.109526 BFGS: 29 15:34:59 -3.666204 3.022166 BFGS: 30 15:34:59 -3.867362 2.936474 BFGS: 31 15:34:59 -4.062299 2.852464 BFGS: 32 15:34:59 -4.251173 2.770140 BFGS: 33 15:34:59 -4.434138 2.689514 BFGS: 34 15:34:59 -4.611348 2.610585 BFGS: 35 15:34:59 -4.782952 2.533356 BFGS: 36 15:34:59 -4.949098 2.457821 BFGS: 37 15:34:59 -5.109932 2.383980 BFGS: 38 15:34:59 -5.265596 2.311819 BFGS: 39 15:34:59 -5.416231 2.241334 BFGS: 40 15:34:59 -5.561973 2.172510 BFGS: 41 15:34:59 -5.702958 2.105339 BFGS: 42 15:34:59 -5.839319 2.039802 BFGS: 43 15:34:59 -5.971184 1.975887 BFGS: 44 15:34:59 -6.098682 1.913573 BFGS: 45 15:34:59 -6.221936 1.852845 BFGS: 46 15:34:59 -6.341070 1.793678 BFGS: 47 15:34:59 -6.456201 1.736058 BFGS: 48 15:34:59 -6.567448 1.679956 BFGS: 49 15:34:59 -6.674924 1.625359 BFGS: 50 15:34:59 -6.776575 1.203232 BFGS: 51 15:34:59 -6.874374 1.011933 BFGS: 52 15:34:59 -6.967246 1.175781 BFGS: 53 15:34:59 -7.062125 1.210166 BFGS: 54 15:34:59 -7.153548 1.294020 BFGS: 55 15:34:59 -7.246885 1.286473 BFGS: 56 15:34:59 -7.337686 1.303732 BFGS: 57 15:34:59 -7.427995 1.287130 BFGS: 58 15:34:59 -7.516257 1.269529 BFGS: 59 15:34:59 -7.602583 1.241545 BFGS: 60 15:34:59 -7.686517 1.209294 BFGS: 61 15:34:59 -7.767886 1.173000 BFGS: 62 15:34:59 -7.846516 1.134194 BFGS: 63 15:34:59 -7.922309 1.093723 BFGS: 64 15:34:59 -7.995208 1.052331 BFGS: 65 15:34:59 -8.065197 1.010585 BFGS: 66 15:34:59 -8.132292 0.968930 BFGS: 67 15:34:59 -8.196534 0.927705 BFGS: 68 15:34:59 -8.258043 0.893669 BFGS: 69 15:34:59 -8.326977 1.062139 BFGS: 70 15:34:59 -8.441987 1.384349 BFGS: 71 15:34:59 -8.497559 1.277220 BFGS: 72 15:34:59 -8.550899 0.530784 BFGS: 73 15:34:59 -8.597958 0.572598 BFGS: 74 15:34:59 -8.640254 0.951371 BFGS: 75 15:34:59 -8.680189 1.222300 BFGS: 76 15:34:59 -8.718576 1.361650 BFGS: 77 15:34:59 -8.755652 1.406919 BFGS: 78 15:34:59 -8.791432 1.386042 BFGS: 79 15:34:59 -8.825854 1.321271 BFGS: 80 15:34:59 -8.858852 1.230390 BFGS: 81 15:34:59 -8.890383 1.126988 BFGS: 82 15:34:59 -8.920441 1.020788 BFGS: 83 15:34:59 -8.949049 0.918194 BFGS: 84 15:34:59 -8.976250 0.822993 BFGS: 85 15:34:59 -9.002100 0.737078 BFGS: 86 15:34:59 -9.032383 0.601546 BFGS: 87 15:34:59 -9.179551 4.832106 BFGS: 88 15:34:59 -9.342384 7.822733 BFGS: 89 15:34:59 -9.343375 7.620562 BFGS: 90 15:34:59 -9.439468 4.047443 BFGS: 91 15:34:59 -9.464237 2.469784 BFGS: 92 15:34:59 -9.466022 3.880323 BFGS: 93 15:34:59 -9.478251 0.803310 BFGS: 94 15:34:59 -9.479631 0.366774 BFGS: 95 15:34:59 -9.480000 0.006137 BFGS: 96 15:34:59 -9.480000 0.000048 BFGS: 97 15:34:59 -9.480000 0.000000 Minimization converged after 97 steps. Maximum force component: 1.9570220999298726e-09 eV/Angstrom Maximum stress component: 1.105050672136585e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.71035278] [0.66666666 0.33333334 0.21035278] [0.66666666 0.33333334 0.28964722] [0.33333333 0.66666667 0.78964722]] cellpar = Cell([[5.694791169686806, -1.1665824673931627e-16, -2.8056294237354956e-34], [-2.847395584843403, 4.931833822196072, -4.547078012808769e-34], [-1.6182357842700774e-34, -1.4165810835517379e-33, 8.953970718144904]]) forces = [[ 3.53689251e-44 3.09614647e-43 -1.95702210e-09] [ 1.09308684e-41 -1.85619439e-41 -1.95702210e-09] [-1.09308684e-41 1.85619439e-41 1.95702210e-09] [-3.53689251e-44 -3.09614647e-43 1.95702210e-09]] stress = [-1.46072567e-42 -1.46072567e-42 -1.10505067e-11 -2.56767372e-43 -1.49063229e-43 2.78949901e-58] energy per atom = -2.3700000003992723 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1