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 15:27:43 4.747325 3.3927 BFGS: 1 15:27:43 4.544393 3.2751 BFGS: 2 15:27:43 4.341835 3.1544 BFGS: 3 15:27:43 4.145852 3.0344 BFGS: 4 15:27:43 3.956067 2.9150 BFGS: 5 15:27:43 3.772051 2.7963 BFGS: 6 15:27:43 3.854127 5.2305 BFGS: 7 15:27:43 3.526151 1.7771 BFGS: 8 15:27:43 3.357274 1.7819 BFGS: 9 15:27:43 3.212401 2.3590 BFGS: 10 15:27:43 3.074715 2.3587 BFGS: 11 15:27:43 2.942385 2.2731 BFGS: 12 15:27:43 2.815337 2.1900 BFGS: 13 15:27:43 2.693354 2.1091 BFGS: 14 15:27:43 2.576243 2.0304 BFGS: 15 15:27:43 2.463827 1.9538 BFGS: 16 15:27:43 2.355948 1.8791 BFGS: 17 15:27:43 2.252462 1.8063 BFGS: 18 15:27:43 2.153236 1.7354 BFGS: 19 15:27:43 2.058144 1.6662 BFGS: 20 15:27:43 1.967068 1.5988 BFGS: 21 15:27:43 1.879894 1.5332 BFGS: 22 15:27:43 1.796506 1.4693 BFGS: 23 15:27:43 1.716792 1.4072 BFGS: 24 15:27:43 1.640637 1.3469 BFGS: 25 15:27:43 1.567922 1.2885 BFGS: 26 15:27:43 1.498530 1.2319 BFGS: 27 15:27:43 1.432338 1.1771 BFGS: 28 15:27:43 1.369225 1.1243 BFGS: 29 15:27:43 1.309066 1.0733 BFGS: 30 15:27:43 1.251736 1.0242 BFGS: 31 15:27:43 1.197112 0.9770 BFGS: 32 15:27:43 1.145071 0.9317 BFGS: 33 15:27:43 1.095493 0.8882 BFGS: 34 15:27:43 1.048260 0.8465 BFGS: 35 15:27:43 1.003258 0.8067 BFGS: 36 15:27:43 0.960374 0.7685 BFGS: 37 15:27:43 0.919504 0.7321 BFGS: 38 15:27:43 0.880544 0.6973 BFGS: 39 15:27:43 0.843396 0.6641 BFGS: 40 15:27:43 0.807968 0.6325 BFGS: 41 15:27:43 0.774171 0.6023 BFGS: 42 15:27:43 0.741920 0.5736 BFGS: 43 15:27:43 0.711138 0.5463 BFGS: 44 15:27:43 0.669235 1.3827 BFGS: 45 15:27:43 0.526265 0.5445 BFGS: 46 15:27:43 0.518995 0.5378 BFGS: 47 15:27:43 0.501556 3.0990 BFGS: 48 15:27:43 0.443677 2.0564 BFGS: 49 15:27:43 0.405952 1.6762 BFGS: 50 15:27:43 0.373678 1.6546 BFGS: 51 15:27:43 0.342991 1.5011 BFGS: 52 15:27:43 0.315086 1.4301 BFGS: 53 15:27:43 0.289087 1.3201 BFGS: 54 15:27:43 0.265260 1.2498 BFGS: 55 15:27:43 0.243162 1.1580 BFGS: 56 15:27:43 0.222897 1.0968 BFGS: 57 15:27:43 0.204124 1.0147 BFGS: 58 15:27:43 0.186941 0.9664 BFGS: 59 15:27:43 0.171004 0.8864 BFGS: 60 15:27:43 0.156492 0.8581 BFGS: 61 15:27:43 0.142948 0.7654 BFGS: 62 15:27:43 0.130789 0.7796 BFGS: 63 15:27:43 0.116742 0.7725 BFGS: 64 15:27:43 0.014586 1.3602 BFGS: 65 15:27:43 -0.003854 0.4257 BFGS: 66 15:27:43 -0.005350 0.3082 BFGS: 67 15:27:43 -0.006933 0.0082 BFGS: 68 15:27:43 -0.006934 0.0019 BFGS: 69 15:27:43 -0.006935 0.0000 BFGS: 70 15:27:43 -0.006935 0.0000 BFGS: 71 15:27:43 -0.006935 0.0000 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 15:27:44 6.202681 7.9077 BFGS: 1 15:27:44 5.177551 5.8186 BFGS: 2 15:27:44 4.737454 5.8197 BFGS: 3 15:27:44 4.302804 5.6927 BFGS: 4 15:27:44 3.880107 5.5878 BFGS: 5 15:27:44 3.467822 5.4773 BFGS: 6 15:27:44 3.066102 5.3675 BFGS: 7 15:27:44 2.674717 5.2570 BFGS: 8 15:27:44 2.293524 5.1466 BFGS: 9 15:27:44 1.922353 5.0362 BFGS: 10 15:27:44 1.561036 4.9260 BFGS: 11 15:27:44 1.209400 4.8163 BFGS: 12 15:27:44 0.867271 4.7070 BFGS: 13 15:27:44 0.534472 4.5984 BFGS: 14 15:27:44 0.210827 4.4907 BFGS: 15 15:27:44 -0.103843 4.3837 BFGS: 16 15:27:44 -0.409717 4.2778 BFGS: 17 15:27:44 -0.706974 4.1730 BFGS: 18 15:27:44 -0.995794 4.0693 BFGS: 19 15:27:44 -1.276353 3.9669 BFGS: 20 15:27:44 -1.548831 3.8657 BFGS: 21 15:27:44 -1.813404 3.7659 BFGS: 22 15:27:44 -2.070247 3.6676 BFGS: 23 15:27:44 -2.319537 3.5707 BFGS: 24 15:27:44 -2.561444 3.4753 BFGS: 25 15:27:44 -2.796143 3.3814 BFGS: 26 15:27:44 -3.023801 3.2892 BFGS: 27 15:27:44 -3.244587 3.1985 BFGS: 28 15:27:44 -3.458667 3.1095 BFGS: 29 15:27:44 -3.666204 3.0222 BFGS: 30 15:27:44 -3.867362 2.9365 BFGS: 31 15:27:44 -4.062299 2.8525 BFGS: 32 15:27:44 -4.251173 2.7701 BFGS: 33 15:27:44 -4.434138 2.6895 BFGS: 34 15:27:44 -4.611348 2.6106 BFGS: 35 15:27:44 -4.782952 2.5334 BFGS: 36 15:27:44 -4.949098 2.4578 BFGS: 37 15:27:44 -5.109932 2.3840 BFGS: 38 15:27:44 -5.265596 2.3118 BFGS: 39 15:27:44 -5.416231 2.2413 BFGS: 40 15:27:44 -5.561973 2.1725 BFGS: 41 15:27:44 -5.702958 2.1053 BFGS: 42 15:27:44 -5.839319 2.0398 BFGS: 43 15:27:44 -5.971184 1.9759 BFGS: 44 15:27:44 -6.098682 1.9136 BFGS: 45 15:27:44 -6.221936 1.8528 BFGS: 46 15:27:44 -6.341070 1.7937 BFGS: 47 15:27:44 -6.456201 1.7361 BFGS: 48 15:27:44 -6.567448 1.6800 BFGS: 49 15:27:44 -6.674924 1.6254 BFGS: 50 15:27:44 -6.776575 1.2032 BFGS: 51 15:27:44 -6.874374 1.0119 BFGS: 52 15:27:44 -6.967246 1.1758 BFGS: 53 15:27:44 -7.062125 1.2102 BFGS: 54 15:27:44 -7.153548 1.2940 BFGS: 55 15:27:44 -7.246885 1.2865 BFGS: 56 15:27:44 -7.337686 1.3037 BFGS: 57 15:27:44 -7.427995 1.2871 BFGS: 58 15:27:44 -7.516257 1.2695 BFGS: 59 15:27:44 -7.602583 1.2415 BFGS: 60 15:27:44 -7.686517 1.2093 BFGS: 61 15:27:44 -7.767886 1.1730 BFGS: 62 15:27:44 -7.846516 1.1342 BFGS: 63 15:27:44 -7.922309 1.0937 BFGS: 64 15:27:44 -7.995208 1.0523 BFGS: 65 15:27:44 -8.065197 1.0106 BFGS: 66 15:27:44 -8.132292 0.9689 BFGS: 67 15:27:44 -8.196534 0.9277 BFGS: 68 15:27:44 -8.258043 0.8937 BFGS: 69 15:27:44 -8.326977 1.0621 BFGS: 70 15:27:44 -8.441987 1.3843 BFGS: 71 15:27:44 -8.497559 1.2772 BFGS: 72 15:27:44 -8.550899 0.5308 BFGS: 73 15:27:44 -8.597958 0.5726 BFGS: 74 15:27:44 -8.640254 0.9514 BFGS: 75 15:27:44 -8.680189 1.2223 BFGS: 76 15:27:44 -8.718576 1.3617 BFGS: 77 15:27:44 -8.755652 1.4069 BFGS: 78 15:27:44 -8.791432 1.3860 BFGS: 79 15:27:44 -8.825854 1.3213 BFGS: 80 15:27:44 -8.858852 1.2304 BFGS: 81 15:27:44 -8.890383 1.1270 BFGS: 82 15:27:44 -8.920441 1.0208 BFGS: 83 15:27:44 -8.949049 0.9182 BFGS: 84 15:27:44 -8.976250 0.8230 BFGS: 85 15:27:44 -9.002100 0.7371 BFGS: 86 15:27:44 -9.032383 0.6015 BFGS: 87 15:27:44 -9.179551 4.8321 BFGS: 88 15:27:44 -9.342384 7.8227 BFGS: 89 15:27:44 -9.343375 7.6206 BFGS: 90 15:27:44 -9.439468 4.0474 BFGS: 91 15:27:44 -9.464237 2.4698 BFGS: 92 15:27:44 -9.466022 3.8803 BFGS: 93 15:27:44 -9.478251 0.8033 BFGS: 94 15:27:44 -9.479631 0.3668 BFGS: 95 15:27:44 -9.480000 0.0061 BFGS: 96 15:27:45 -9.480000 0.0000 BFGS: 97 15:27:45 -9.480000 0.0000 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