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 15:27:12 -1.418481 0.7731 BFGS: 1 15:27:12 -1.438729 0.7728 BFGS: 2 15:27:12 -1.533597 0.7078 BFGS: 3 15:27:12 -1.627226 0.5455 BFGS: 4 15:27:12 -1.710763 0.4355 BFGS: 5 15:27:12 -1.792746 0.6354 BFGS: 6 15:27:12 -1.907584 0.9470 BFGS: 7 15:27:12 -2.054930 1.2461 BFGS: 8 15:27:12 -2.240084 1.5115 BFGS: 9 15:27:12 -2.460950 1.6237 BFGS: 10 15:27:12 -2.715529 1.6762 BFGS: 11 15:27:12 -3.002928 1.6838 BFGS: 12 15:27:12 -3.315646 1.6052 BFGS: 13 15:27:12 -3.659732 1.5092 BFGS: 14 15:27:12 -3.997164 1.5175 BFGS: 15 15:27:12 -4.379701 1.5494 BFGS: 16 15:27:12 -4.814230 2.0837 BFGS: 17 15:27:12 -5.327550 2.4380 BFGS: 18 15:27:12 -5.797058 2.4585 BFGS: 19 15:27:12 -6.156861 2.4413 BFGS: 20 15:27:12 -6.515283 2.6230 BFGS: 21 15:27:12 -6.882049 2.7543 BFGS: 22 15:27:12 -7.236075 2.7355 BFGS: 23 15:27:12 -7.578938 2.6501 BFGS: 24 15:27:12 -7.921309 2.5062 BFGS: 25 15:27:12 -8.266379 2.3513 BFGS: 26 15:27:12 -8.619094 2.1833 BFGS: 27 15:27:12 -8.960221 1.8088 BFGS: 28 15:27:12 -9.277106 1.4203 BFGS: 29 15:27:12 -9.578483 1.2211 BFGS: 30 15:27:12 -9.862072 1.1599 BFGS: 31 15:27:12 -10.084300 0.8163 BFGS: 32 15:27:12 -10.175649 0.5835 BFGS: 33 15:27:12 -10.182460 0.5614 BFGS: 34 15:27:12 -10.209962 0.5123 BFGS: 35 15:27:12 -10.235671 0.4841 BFGS: 36 15:27:12 -10.259966 0.4572 BFGS: 37 15:27:12 -10.282313 0.4069 BFGS: 38 15:27:12 -10.300564 0.2946 BFGS: 39 15:27:12 -10.313072 0.1713 BFGS: 40 15:27:12 -10.319533 0.0828 BFGS: 41 15:27:12 -10.320664 0.0673 BFGS: 42 15:27:12 -10.320852 0.0604 BFGS: 43 15:27:12 -10.321719 0.0342 BFGS: 44 15:27:12 -10.322185 0.0259 BFGS: 45 15:27:12 -10.322360 0.0069 BFGS: 46 15:27:12 -10.322374 0.0011 BFGS: 47 15:27:12 -10.322374 0.0000 BFGS: 48 15:27:12 -10.322374 0.0000 BFGS: 49 15:27:12 -10.322374 0.0000 BFGS: 50 15:27:12 -10.322374 0.0000 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 15:27:13 -8.438287 4.8424 BFGS: 1 15:27:13 -9.242050 2.9561 BFGS: 2 15:27:13 -9.669266 1.2812 BFGS: 3 15:27:13 -9.785444 0.8579 BFGS: 4 15:27:13 -9.808560 1.0151 BFGS: 5 15:27:13 -9.853734 1.1034 BFGS: 6 15:27:13 -9.883701 0.9810 BFGS: 7 15:27:13 -9.911240 0.7668 BFGS: 8 15:27:13 -9.932925 0.5014 BFGS: 9 15:27:13 -9.948379 0.2267 BFGS: 10 15:27:13 -9.951777 0.0568 BFGS: 11 15:27:13 -9.951948 0.0267 BFGS: 12 15:27:13 -9.951966 0.0175 BFGS: 13 15:27:13 -9.951972 0.0149 BFGS: 14 15:27:13 -9.951986 0.0135 BFGS: 15 15:27:13 -9.951998 0.0127 BFGS: 16 15:27:13 -9.952053 0.0160 BFGS: 17 15:27:13 -9.952149 0.0250 BFGS: 18 15:27:13 -9.952222 0.0292 BFGS: 19 15:27:13 -9.952308 0.0137 BFGS: 20 15:27:13 -9.952326 0.0032 BFGS: 21 15:27:13 -9.952328 0.0019 BFGS: 22 15:27:14 -9.952329 0.0006 BFGS: 23 15:27:14 -9.952329 0.0000 BFGS: 24 15:27:14 -9.952329 0.0000 BFGS: 25 15:27:14 -9.952329 0.0000 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