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: Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_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 14:33:43 -1.418481 0.773067 BFGS: 1 14:33:43 -1.438729 0.772825 BFGS: 2 14:33:43 -1.533597 0.707840 BFGS: 3 14:33:43 -1.627226 0.545522 BFGS: 4 14:33:43 -1.710763 0.435472 BFGS: 5 14:33:43 -1.792746 0.635383 BFGS: 6 14:33:43 -1.907584 0.947025 BFGS: 7 14:33:43 -2.054930 1.246080 BFGS: 8 14:33:43 -2.240084 1.511509 BFGS: 9 14:33:43 -2.460950 1.623747 BFGS: 10 14:33:43 -2.715529 1.676223 BFGS: 11 14:33:43 -3.002928 1.683789 BFGS: 12 14:33:43 -3.315646 1.605205 BFGS: 13 14:33:43 -3.659732 1.509222 BFGS: 14 14:33:43 -3.997164 1.517544 BFGS: 15 14:33:43 -4.379701 1.549361 BFGS: 16 14:33:43 -4.814230 2.083717 BFGS: 17 14:33:43 -5.327550 2.437956 BFGS: 18 14:33:43 -5.797058 2.458530 BFGS: 19 14:33:43 -6.156861 2.441341 BFGS: 20 14:33:43 -6.515283 2.622955 BFGS: 21 14:33:43 -6.882049 2.754322 BFGS: 22 14:33:43 -7.236075 2.735546 BFGS: 23 14:33:43 -7.578938 2.650055 BFGS: 24 14:33:43 -7.921309 2.506196 BFGS: 25 14:33:43 -8.266379 2.351260 BFGS: 26 14:33:43 -8.619094 2.183255 BFGS: 27 14:33:43 -8.960221 1.808750 BFGS: 28 14:33:43 -9.277106 1.420317 BFGS: 29 14:33:43 -9.578483 1.221106 BFGS: 30 14:33:43 -9.862072 1.159946 BFGS: 31 14:33:43 -10.084300 0.816264 BFGS: 32 14:33:43 -10.175649 0.583480 BFGS: 33 14:33:44 -10.182460 0.561360 BFGS: 34 14:33:44 -10.209962 0.512290 BFGS: 35 14:33:44 -10.235671 0.484052 BFGS: 36 14:33:44 -10.259966 0.457214 BFGS: 37 14:33:44 -10.282313 0.406912 BFGS: 38 14:33:44 -10.300564 0.294575 BFGS: 39 14:33:44 -10.313072 0.171326 BFGS: 40 14:33:44 -10.319533 0.082808 BFGS: 41 14:33:44 -10.320664 0.067308 BFGS: 42 14:33:44 -10.320852 0.060353 BFGS: 43 14:33:44 -10.321719 0.034178 BFGS: 44 14:33:44 -10.322185 0.025947 BFGS: 45 14:33:44 -10.322360 0.006874 BFGS: 46 14:33:44 -10.322374 0.001125 BFGS: 47 14:33:44 -10.322374 0.000037 BFGS: 48 14:33:44 -10.322374 0.000001 BFGS: 49 14:33:44 -10.322374 0.000000 BFGS: 50 14:33:44 -10.322374 0.000000 Minimization converged after 50 steps. Maximum force component: 1.0534919937278675e-09 eV/Angstrom Maximum stress component: 7.720724783191589e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.52808513] [0.66666666 0.33333334 0.02808513] [0.66666666 0.33333334 0.47191487] [0.33333333 0.66666667 0.97191487]] cellpar = Cell([[2.3024443207493697, 5.668340154781846e-17, 9.992140650328265e-33], [-1.1512221603746848, 1.9939752725681574, 1.9989978125732016e-32], [4.2933110435416527e-32, 1.2391814588068395e-31, 9.943796210837203]]) forces = [[ 4.72996956e-32 4.91552856e-32 1.05349199e-09] [ 1.89198782e-32 -3.27701904e-32 1.05349199e-09] [ 2.83798174e-32 -4.91552856e-32 -1.05349199e-09] [-1.32439148e-31 9.83105711e-32 -1.05349199e-09]] stress = [-7.72072478e-11 -7.72072478e-11 -4.58878791e-11 1.24330750e-33 7.17823867e-34 -2.79403896e-26] energy per atom = -2.580593481192644 =============================================== ==== 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 14:33:45 -8.438287 4.842363 BFGS: 1 14:33:45 -9.242050 2.956051 BFGS: 2 14:33:45 -9.669266 1.281201 BFGS: 3 14:33:45 -9.785444 0.857943 BFGS: 4 14:33:45 -9.808560 1.015097 BFGS: 5 14:33:45 -9.853734 1.103416 BFGS: 6 14:33:45 -9.883701 0.981012 BFGS: 7 14:33:45 -9.911240 0.766817 BFGS: 8 14:33:45 -9.932925 0.501372 BFGS: 9 14:33:45 -9.948379 0.226714 BFGS: 10 14:33:45 -9.951777 0.056815 BFGS: 11 14:33:45 -9.951948 0.026665 BFGS: 12 14:33:45 -9.951966 0.017496 BFGS: 13 14:33:45 -9.951972 0.014939 BFGS: 14 14:33:45 -9.951986 0.013492 BFGS: 15 14:33:45 -9.951998 0.012668 BFGS: 16 14:33:45 -9.952053 0.015960 BFGS: 17 14:33:45 -9.952149 0.025041 BFGS: 18 14:33:45 -9.952222 0.029219 BFGS: 19 14:33:45 -9.952308 0.013702 BFGS: 20 14:33:45 -9.952326 0.003187 BFGS: 21 14:33:45 -9.952328 0.001915 BFGS: 22 14:33:45 -9.952329 0.000606 BFGS: 23 14:33:45 -9.952329 0.000019 BFGS: 24 14:33:45 -9.952329 0.000001 BFGS: 25 14:33:45 -9.952329 0.000000 Minimization converged after 25 steps. Maximum force component: 6.089333557356136e-09 eV/Angstrom Maximum stress component: 5.12973225916185e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61084068] [0.66666666 0.33333334 0.11084068] [0.66666666 0.33333334 0.38915932] [0.33333333 0.66666667 0.88915932]] cellpar = Cell([[3.2873352390086383, 7.382666675273614e-18, -3.7678833913670443e-36], [-1.6436676195043192, 2.846915827737271, 3.775837879515847e-36], [2.9137831291967767e-36, -2.782179870823452e-35, 3.9958872046768015]]) forces = [[ 3.37662793e-33 -5.84849114e-33 6.08933356e-09] [-1.60389827e-32 -1.46212278e-33 6.08933356e-09] [-3.37662793e-33 5.84849114e-33 -6.08933356e-09] [ 1.60389827e-32 1.46212278e-33 -6.08933356e-09]] stress = [ 7.01276526e-11 7.01276526e-11 5.12973226e-10 2.70877306e-34 -1.89538575e-45 2.85316865e-28] energy per atom = -2.488082153399605 =============================================== 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