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 22:06:44 4.747325 3.392694 BFGS: 1 22:06:44 4.544393 3.275101 BFGS: 2 22:06:44 4.341835 3.154419 BFGS: 3 22:06:44 4.145852 3.034399 BFGS: 4 22:06:45 3.956067 2.915034 BFGS: 5 22:06:45 3.772051 2.796285 BFGS: 6 22:06:45 3.854127 5.230468 BFGS: 7 22:06:45 3.526151 1.777095 BFGS: 8 22:06:45 3.357274 1.781894 BFGS: 9 22:06:45 3.212401 2.359048 BFGS: 10 22:06:45 3.074715 2.358732 BFGS: 11 22:06:45 2.942385 2.273115 BFGS: 12 22:06:45 2.815337 2.189956 BFGS: 13 22:06:45 2.693354 2.109103 BFGS: 14 22:06:45 2.576243 2.030421 BFGS: 15 22:06:45 2.463827 1.953793 BFGS: 16 22:06:46 2.355948 1.879124 BFGS: 17 22:06:46 2.252462 1.806336 BFGS: 18 22:06:46 2.153236 1.735376 BFGS: 19 22:06:46 2.058144 1.666204 BFGS: 20 22:06:46 1.967068 1.598802 BFGS: 21 22:06:46 1.879894 1.533163 BFGS: 22 22:06:46 1.796506 1.469293 BFGS: 23 22:06:46 1.716792 1.407207 BFGS: 24 22:06:46 1.640637 1.346925 BFGS: 25 22:06:46 1.567922 1.288469 BFGS: 26 22:06:46 1.498530 1.231860 BFGS: 27 22:06:46 1.432338 1.177119 BFGS: 28 22:06:46 1.369225 1.124258 BFGS: 29 22:06:47 1.309066 1.073287 BFGS: 30 22:06:47 1.251736 1.024206 BFGS: 31 22:06:47 1.197112 0.977009 BFGS: 32 22:06:47 1.145071 0.931681 BFGS: 33 22:06:47 1.095493 0.888202 BFGS: 34 22:06:47 1.048260 0.846542 BFGS: 35 22:06:47 1.003258 0.806667 BFGS: 36 22:06:47 0.960374 0.768535 BFGS: 37 22:06:47 0.919504 0.732102 BFGS: 38 22:06:47 0.880544 0.697318 BFGS: 39 22:06:47 0.843396 0.664133 BFGS: 40 22:06:47 0.807968 0.632490 BFGS: 41 22:06:47 0.774171 0.602335 BFGS: 42 22:06:48 0.741920 0.573611 BFGS: 43 22:06:48 0.711138 0.546261 BFGS: 44 22:06:48 0.669235 1.382715 BFGS: 45 22:06:48 0.526265 0.544520 BFGS: 46 22:06:48 0.518995 0.537775 BFGS: 47 22:06:48 0.501556 3.099025 BFGS: 48 22:06:48 0.443677 2.056445 BFGS: 49 22:06:48 0.405952 1.676197 BFGS: 50 22:06:48 0.373678 1.654622 BFGS: 51 22:06:48 0.342991 1.501096 BFGS: 52 22:06:48 0.315086 1.430070 BFGS: 53 22:06:48 0.289087 1.320067 BFGS: 54 22:06:48 0.265260 1.249777 BFGS: 55 22:06:49 0.243162 1.157972 BFGS: 56 22:06:49 0.222897 1.096840 BFGS: 57 22:06:49 0.204124 1.014712 BFGS: 58 22:06:49 0.186941 0.966381 BFGS: 59 22:06:49 0.171004 0.886358 BFGS: 60 22:06:49 0.156492 0.858079 BFGS: 61 22:06:49 0.142948 0.765421 BFGS: 62 22:06:49 0.130789 0.779590 BFGS: 63 22:06:49 0.116742 0.772509 BFGS: 64 22:06:49 0.014586 1.360205 BFGS: 65 22:06:49 -0.003854 0.425739 BFGS: 66 22:06:49 -0.005350 0.308221 BFGS: 67 22:06:49 -0.006933 0.008228 BFGS: 68 22:06:50 -0.006934 0.001894 BFGS: 69 22:06:50 -0.006935 0.000024 BFGS: 70 22:06:50 -0.006935 0.000000 BFGS: 71 22:06:50 -0.006935 0.000000 Minimization converged after 71 steps. Maximum force component: 1.5739012740670355e-12 eV/Angstrom Maximum stress component: 3.086697521595122e-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([[5.7806154779027565, -7.203293544567483e-17, -4.636063437118216e-35], [-2.8903077389513783, 5.006159853373311, 4.837682259504308e-35], [1.1924013663674448e-36, -2.7383324961773817e-34, 17.545177511353987]]) forces = [[-2.70001557e-45 -2.36293909e-45 1.57390127e-12] [ 1.06965121e-49 -1.19375174e-45 1.57390127e-12] [-1.06965121e-49 1.19375174e-45 -1.57390127e-12] [ 2.70001557e-45 2.36293909e-45 -1.57390127e-12]] stress = [ 1.21548173e-46 1.21548173e-46 3.08669752e-14 -1.68105299e-47 1.84684523e-48 -2.62277548e-62] energy per atom = -0.0017336340653764486 =============================================== ==== 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 22:06:58 6.202681 7.907707 BFGS: 1 22:06:58 5.177551 5.818627 BFGS: 2 22:06:58 4.737454 5.819663 BFGS: 3 22:06:58 4.302804 5.692658 BFGS: 4 22:06:58 3.880107 5.587770 BFGS: 5 22:06:58 3.467822 5.477297 BFGS: 6 22:06:58 3.066102 5.367459 BFGS: 7 22:06:58 2.674717 5.257027 BFGS: 8 22:06:58 2.293524 5.146574 BFGS: 9 22:06:58 1.922353 5.036170 BFGS: 10 22:06:58 1.561036 4.926016 BFGS: 11 22:06:59 1.209400 4.816251 BFGS: 12 22:06:59 0.867271 4.707019 BFGS: 13 22:06:59 0.534472 4.598448 BFGS: 14 22:06:59 0.210827 4.490651 BFGS: 15 22:06:59 -0.103843 4.383744 BFGS: 16 22:06:59 -0.409717 4.277823 BFGS: 17 22:06:59 -0.706974 4.172981 BFGS: 18 22:06:59 -0.995794 4.069299 BFGS: 19 22:06:59 -1.276353 3.966852 BFGS: 20 22:06:59 -1.548831 3.865704 BFGS: 21 22:06:59 -1.813404 3.765923 BFGS: 22 22:06:59 -2.070247 3.667560 BFGS: 23 22:06:59 -2.319537 3.570665 BFGS: 24 22:06:59 -2.561444 3.475281 BFGS: 25 22:07:00 -2.796143 3.381445 BFGS: 26 22:07:00 -3.023801 3.289187 BFGS: 27 22:07:00 -3.244587 3.198540 BFGS: 28 22:07:00 -3.458667 3.109526 BFGS: 29 22:07:00 -3.666204 3.022166 BFGS: 30 22:07:00 -3.867362 2.936474 BFGS: 31 22:07:00 -4.062299 2.852464 BFGS: 32 22:07:00 -4.251173 2.770140 BFGS: 33 22:07:00 -4.434138 2.689514 BFGS: 34 22:07:00 -4.611348 2.610585 BFGS: 35 22:07:00 -4.782952 2.533356 BFGS: 36 22:07:00 -4.949098 2.457821 BFGS: 37 22:07:00 -5.109932 2.383980 BFGS: 38 22:07:00 -5.265596 2.311819 BFGS: 39 22:07:01 -5.416231 2.241334 BFGS: 40 22:07:01 -5.561973 2.172510 BFGS: 41 22:07:01 -5.702958 2.105339 BFGS: 42 22:07:01 -5.839319 2.039802 BFGS: 43 22:07:01 -5.971184 1.975887 BFGS: 44 22:07:01 -6.098682 1.913573 BFGS: 45 22:07:01 -6.221936 1.852845 BFGS: 46 22:07:01 -6.341070 1.793678 BFGS: 47 22:07:01 -6.456201 1.736058 BFGS: 48 22:07:01 -6.567448 1.679956 BFGS: 49 22:07:01 -6.674924 1.625359 BFGS: 50 22:07:01 -6.776575 1.203232 BFGS: 51 22:07:01 -6.874374 1.011933 BFGS: 52 22:07:01 -6.967246 1.175781 BFGS: 53 22:07:01 -7.062125 1.210166 BFGS: 54 22:07:01 -7.153548 1.294020 BFGS: 55 22:07:02 -7.246885 1.286473 BFGS: 56 22:07:02 -7.337686 1.303732 BFGS: 57 22:07:02 -7.427995 1.287130 BFGS: 58 22:07:02 -7.516257 1.269529 BFGS: 59 22:07:02 -7.602583 1.241545 BFGS: 60 22:07:02 -7.686517 1.209294 BFGS: 61 22:07:02 -7.767886 1.173000 BFGS: 62 22:07:02 -7.846516 1.134194 BFGS: 63 22:07:02 -7.922309 1.093723 BFGS: 64 22:07:02 -7.995208 1.052331 BFGS: 65 22:07:02 -8.065197 1.010585 BFGS: 66 22:07:02 -8.132292 0.968930 BFGS: 67 22:07:02 -8.196534 0.927705 BFGS: 68 22:07:02 -8.258043 0.893669 BFGS: 69 22:07:03 -8.326977 1.062139 BFGS: 70 22:07:03 -8.441987 1.384349 BFGS: 71 22:07:03 -8.497559 1.277220 BFGS: 72 22:07:03 -8.550899 0.530784 BFGS: 73 22:07:03 -8.597958 0.572598 BFGS: 74 22:07:03 -8.640254 0.951371 BFGS: 75 22:07:03 -8.680189 1.222300 BFGS: 76 22:07:03 -8.718576 1.361650 BFGS: 77 22:07:03 -8.755652 1.406919 BFGS: 78 22:07:03 -8.791432 1.386042 BFGS: 79 22:07:03 -8.825854 1.321271 BFGS: 80 22:07:03 -8.858852 1.230390 BFGS: 81 22:07:03 -8.890383 1.126988 BFGS: 82 22:07:03 -8.920441 1.020788 BFGS: 83 22:07:03 -8.949049 0.918194 BFGS: 84 22:07:03 -8.976250 0.822993 BFGS: 85 22:07:04 -9.002100 0.737078 BFGS: 86 22:07:04 -9.032383 0.601546 BFGS: 87 22:07:04 -9.179551 4.832106 BFGS: 88 22:07:04 -9.342384 7.822733 BFGS: 89 22:07:04 -9.343375 7.620562 BFGS: 90 22:07:04 -9.439468 4.047443 BFGS: 91 22:07:04 -9.464237 2.469784 BFGS: 92 22:07:04 -9.466022 3.880323 BFGS: 93 22:07:04 -9.478251 0.803310 BFGS: 94 22:07:04 -9.479631 0.366774 BFGS: 95 22:07:04 -9.480000 0.006137 BFGS: 96 22:07:04 -9.480000 0.000048 BFGS: 97 22:07:04 -9.480000 0.000000 Minimization converged after 97 steps. Maximum force component: 1.957005224539899e-09 eV/Angstrom Maximum stress component: 1.1050411432932435e-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([[5.694791169681631, 1.3320518331829822e-16, 1.743706768081546e-35], [-2.8473955848408155, 4.931833822191591, 3.079283293833399e-35], [-6.112792272115941e-35, -1.8463792512298206e-34, 8.953970718144499]]) forces = [[ 4.90431077e-41 2.83476929e-41 -1.95700522e-09] [ 3.81476083e-41 4.72192514e-41 -1.95700522e-09] [-3.81476083e-41 -4.72192514e-41 1.95700522e-09] [-4.90431077e-41 -2.83476929e-41 1.95700522e-09]] stress = [-8.03399117e-42 -8.03399117e-42 -1.10504114e-11 1.73033841e-43 3.00079057e-43 -6.33488344e-57] energy per atom = -2.370000000399272 =============================================== 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