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 09:22:01 -1.418481 0.773067 BFGS: 1 09:22:01 -1.438729 0.772825 BFGS: 2 09:22:01 -1.533597 0.707840 BFGS: 3 09:22:01 -1.627226 0.545522 BFGS: 4 09:22:02 -1.710763 0.435472 BFGS: 5 09:22:02 -1.792746 0.635383 BFGS: 6 09:22:02 -1.907584 0.947025 BFGS: 7 09:22:02 -2.054930 1.246080 BFGS: 8 09:22:02 -2.240084 1.511509 BFGS: 9 09:22:02 -2.460950 1.623747 BFGS: 10 09:22:02 -2.715529 1.676223 BFGS: 11 09:22:02 -3.002928 1.683789 BFGS: 12 09:22:02 -3.315646 1.605205 BFGS: 13 09:22:03 -3.659732 1.509222 BFGS: 14 09:22:03 -3.997164 1.517544 BFGS: 15 09:22:03 -4.379701 1.549361 BFGS: 16 09:22:03 -4.814230 2.083717 BFGS: 17 09:22:03 -5.327550 2.437956 BFGS: 18 09:22:03 -5.797058 2.458530 BFGS: 19 09:22:03 -6.156861 2.441341 BFGS: 20 09:22:04 -6.515283 2.622955 BFGS: 21 09:22:04 -6.882049 2.754322 BFGS: 22 09:22:04 -7.236075 2.735546 BFGS: 23 09:22:04 -7.578938 2.650055 BFGS: 24 09:22:04 -7.921309 2.506196 BFGS: 25 09:22:04 -8.266379 2.351260 BFGS: 26 09:22:04 -8.619094 2.183255 BFGS: 27 09:22:05 -8.960221 1.808750 BFGS: 28 09:22:05 -9.277106 1.420317 BFGS: 29 09:22:05 -9.578483 1.221106 BFGS: 30 09:22:05 -9.862072 1.159946 BFGS: 31 09:22:05 -10.084300 0.816264 BFGS: 32 09:22:05 -10.175649 0.583480 BFGS: 33 09:22:05 -10.182460 0.561360 BFGS: 34 09:22:06 -10.209962 0.512290 BFGS: 35 09:22:06 -10.235671 0.484052 BFGS: 36 09:22:06 -10.259966 0.457214 BFGS: 37 09:22:06 -10.282313 0.406912 BFGS: 38 09:22:06 -10.300564 0.294575 BFGS: 39 09:22:06 -10.313072 0.171326 BFGS: 40 09:22:06 -10.319533 0.082808 BFGS: 41 09:22:06 -10.320664 0.067308 BFGS: 42 09:22:07 -10.320852 0.060353 BFGS: 43 09:22:07 -10.321719 0.034178 BFGS: 44 09:22:07 -10.322185 0.025947 BFGS: 45 09:22:07 -10.322360 0.006874 BFGS: 46 09:22:07 -10.322374 0.001125 BFGS: 47 09:22:07 -10.322374 0.000037 BFGS: 48 09:22:07 -10.322374 0.000001 BFGS: 49 09:22:07 -10.322374 0.000000 BFGS: 50 09:22:07 -10.322374 0.000000 Minimization converged after 50 steps. Maximum force component: 1.0534916081855748e-09 eV/Angstrom Maximum stress component: 7.720679357607586e-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([[2.302444320749371, 1.0603321306143035e-16, -7.370632275205022e-32], [-1.1512221603746855, 1.9939752725681583, -1.4736880096013864e-31], [-3.154635328496992e-31, -9.10548587439633e-31, 9.9437962108372]]) forces = [[-1.89198783e-32 9.83105711e-32 1.05349161e-09] [ 1.04059330e-31 -1.14695666e-31 1.05349161e-09] [-1.89198782e-32 -3.27701903e-32 -1.05349161e-09] [-1.04059330e-31 1.14695666e-31 -1.05349161e-09]] stress = [-7.72067936e-11 -7.72067936e-11 -4.58880520e-11 -7.25264319e-34 1.79455341e-34 -2.68497266e-27] energy per atom = -2.580593481192643 =============================================== ==== 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 09:22:16 -8.438287 4.842363 BFGS: 1 09:22:16 -9.242050 2.956051 BFGS: 2 09:22:16 -9.669266 1.281201 BFGS: 3 09:22:16 -9.785444 0.857943 BFGS: 4 09:22:16 -9.808560 1.015097 BFGS: 5 09:22:16 -9.853734 1.103416 BFGS: 6 09:22:16 -9.883701 0.981012 BFGS: 7 09:22:17 -9.911240 0.766817 BFGS: 8 09:22:17 -9.932925 0.501372 BFGS: 9 09:22:17 -9.948379 0.226714 BFGS: 10 09:22:17 -9.951777 0.056815 BFGS: 11 09:22:17 -9.951948 0.026665 BFGS: 12 09:22:17 -9.951966 0.017496 BFGS: 13 09:22:17 -9.951972 0.014939 BFGS: 14 09:22:17 -9.951986 0.013492 BFGS: 15 09:22:18 -9.951998 0.012668 BFGS: 16 09:22:18 -9.952053 0.015960 BFGS: 17 09:22:18 -9.952149 0.025041 BFGS: 18 09:22:18 -9.952222 0.029219 BFGS: 19 09:22:18 -9.952308 0.013702 BFGS: 20 09:22:18 -9.952326 0.003187 BFGS: 21 09:22:18 -9.952328 0.001915 BFGS: 22 09:22:18 -9.952329 0.000606 BFGS: 23 09:22:18 -9.952329 0.000019 BFGS: 24 09:22:19 -9.952329 0.000001 BFGS: 25 09:22:19 -9.952329 0.000000 Minimization converged after 25 steps. Maximum force component: 6.089358537374191e-09 eV/Angstrom Maximum stress component: 5.129752795713518e-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([[3.28733523900864, -3.2408573550232917e-18, 5.508499818185565e-36], [-1.64366761950432, 2.8469158277372704, 1.8499795089201767e-36], [1.2779457711153942e-35, 2.838890274747902e-35, 3.995887204676802]]) forces = [[-1.85714536e-32 1.16969823e-32 6.08935854e-09] [ 1.68831397e-33 8.77273671e-33 6.08935854e-09] [-1.68831397e-32 -5.84849114e-33 -6.08935854e-09] [-2.02597676e-32 1.16969823e-32 -6.08935854e-09]] stress = [ 7.01279705e-11 7.01279705e-11 5.12975280e-10 -7.27295581e-46 -8.75822353e-46 4.89404982e-27] energy per atom = -2.4880821533996085 =============================================== 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