Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Na', 'O', 'Si'] Prototype label? A2B7C3_mC48_15_f_e3f_af Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 8.5655e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'], 'parameter-values.source-value': [0.5006246, 1.1992411, 128.223, 0.82955752, 0.31127086, 0.99894431, 0.45632291, 0.98789178, 0.10057708, 0.30756539, 0.88868262, 0.85689663, 0.30301019, 0.16546318, 0.14762941, 0.19701521, 0.86581292, 0.47885346, 0.23113758], 'meta.uuid': 'TE_307687419783_001-and-MO_959249795837_003-1711124989-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.31127086 0.99894431 0.45632291] [0. 0.82955752 0.25 ] [0.48789178 0.60057708 0.30756539] [0.38868262 0.35689663 0.30301019] [0.16546318 0.14762941 0.19701521] [0. 0. 0. ] [0.36581292 0.97885346 0.23113758]] spacegroup = 15 cell = [[8.5655, 0, 0], [0, 4.2881, 0], [-6.3555928353321, 0, 8.0698499441734]] ========================================= E L A S T I C C O N S T A N T C A L C U L A T I O N S Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Minimization converged after 9 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 41 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 77 steps. Minimization converged after 32 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 37 steps. Minimization converged after 43 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 42 steps. Minimization converged after 53 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 42 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 40 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 59 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 34 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 47 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 38 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 61 steps. Minimization converged after 36 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 50 steps. Minimization converged after 41 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 77 steps. Final forces: [[ 0.16277987 0.00106564 0.08846342] [-0.14679309 0.00478443 -0.07328588] [ 0.14896837 0.0041053 0.06891595] [-0.16778474 0.00085887 -0.08658726] [-0.14826327 -0.00409454 -0.07747366] [ 0.16453556 -0.00257583 0.08517224] [-0.16338927 -0.00025368 -0.09154431] [ 0.15064614 -0.0063202 0.07284316] [ 0.01227342 0.0692368 -0.00058353] [-0.01384893 0.07074391 0.00123902] [ 0.01233847 -0.07062071 -0.0002147 ] [-0.00911441 -0.06629822 -0.00056781] [-0.03811029 -0.05279553 0.01269359] [-0.00679608 -0.02788142 0.00918166] [ 0.00723407 -0.02441608 -0.00634428] [ 0.03809462 -0.04870902 -0.01570774] [-0.00953284 0.0224958 0.00677699] [-0.04261863 0.04698058 0.01586576] [ 0.03873847 0.04672187 -0.01266778] [ 0.0084728 0.02296867 -0.00937897] [ 0.00598548 0.00369257 -0.0523445 ] [-0.06078788 0.01509809 0.01685416] [ 0.05931645 0.00854876 -0.01586764] [-0.00328104 -0.00577133 0.04931385] [-0.0600484 -0.00818731 0.01789382] [ 0.00387311 0.00559335 -0.04965869] [-0.00067721 0.00497437 0.04868091] [ 0.05751716 -0.00838192 -0.0135066 ] [ 0.05554733 -0.0078866 0.05039456] [-0.01453676 -0.00320733 -0.01937749] [ 0.01251728 -0.00144217 0.02252358] [-0.05587412 -0.00866384 -0.05480346] [-0.01053686 0.00560823 -0.01784383] [ 0.05184252 0.00832439 0.05123428] [-0.05628251 0.00635553 -0.05145281] [ 0.01084543 0.00134539 0.01817987] [-0.01102613 0.0046809 0.01355435] [-0.01103844 -0.00390469 0.01669883] [ 0.01103331 -0.00259875 -0.01493951] [ 0.01193834 0.00143163 -0.00901615] [ 0.06078608 -0.00792265 0.02975099] [-0.0343357 0.01248166 -0.01072351] [ 0.03604996 0.01842937 0.01334588] [-0.06104568 -0.00060926 -0.02817489] [-0.03421 -0.01473182 -0.01217192] [ 0.05923432 0.00369381 0.02987881] [-0.05934968 0.00488598 -0.02894938] [ 0.03871338 -0.01783305 0.01373062]] Final stress: [ 2.22489517e-03 -2.25537802e-03 -4.28676991e-03 -1.73680610e-05 -4.24665488e-05 -6.44153101e-06] Minimization converged after 28 steps. Minimization converged after 47 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 37 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 31 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 43 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 33 steps. Minimization converged after 56 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 29 steps. Minimization converged after 46 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 36 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 43 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 28 steps. Minimization converged after 38 steps. Minimization converged after 27 steps. Minimization converged after 33 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 48 steps. Minimization converged after 14 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 28 steps. Minimization converged after 36 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 45 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 56 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 60 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 40 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 30 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 57 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 36 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 28 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 16 steps. Minimization converged after 11 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 22 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 29 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 34 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 55 steps. Minimization converged after 13 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 51 steps. Minimization converged after 23 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 31 steps. Minimization converged after 13 steps. Minimization converged after 58 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 25 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 25 steps. Minimization converged after 63 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 73 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 22 steps. Minimization converged after 12 steps. Minimization converged after 43 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 46 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 33 steps. Minimization converged after 24 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 23 steps. Minimization converged after 50 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 33 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 52 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 35 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 30 steps. Minimization converged after 22 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 28 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 62 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 30 steps. Minimization converged after 45 steps. Minimization converged after 23 steps. Minimization converged after 33 steps. Minimization converged after 22 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 40 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 52 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 9 steps. Minimization converged after 25 steps. Minimization converged after 9 steps. Minimization converged after 35 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 27 steps. Minimization converged after 10 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 23 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 39 steps. Minimization converged after 21 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[37.41901 16.14524 10.13088 0.00001 2.45909 -0. ] [16.14524 43.95534 10.34164 -0. -1.00454 0. ] [10.13088 10.34164 35.61268 -0. -4.19324 -0. ] [ 0.00001 -0. -0. 1.34235 -0. -2.38271] [ 2.45909 -1.00454 -4.19324 -0. 5.98561 0.00005] [-0. 0. -0. -2.38271 0.00005 7.49353]] 95%% Error estimate [ASE units]: [[0.0011 0.00013 0.00006 0.00007 0.00016 0.00026] [0.00013 0.0004 0.00026 0.00001 0.00199 0.00001] [0.00006 0.00026 0.00045 0.00003 0.00038 0.00007] [0.00007 0.00001 0.00003 0.00063 0.00001 0.00014] [0.00016 0.00199 0.00038 0.00001 0.00037 0.00032] [0.00026 0.00001 0.00007 0.00014 0.00032 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000050 R E S U L T S Elastic constants [GPa]: [[5995.18669 2586.75203 1623.14622 0.00131 393.98947 -0.00012] [2586.75203 7042.4212 1656.91263 -0.00073 -160.94584 0.00064] [1623.14622 1656.91263 5705.78005 -0.0005 -671.83059 -0.00023] [ 0.00131 -0.00073 -0.0005 215.06751 -0.00013 -381.75274] [ 393.98947 -160.94584 -671.83059 -0.00013 958.99964 0.00809] [ -0.00012 0.00064 -0.00023 -381.75274 0.00809 1200.59529]] 95 %% Error estimate [GPa]: [[0.17671 0.02012 0.0092 0.01064 0.02489 0.04226] [0.02012 0.06422 0.04107 0.00118 0.31917 0.00204] [0.0092 0.04107 0.07213 0.00556 0.06031 0.01139] [0.01064 0.00118 0.00556 0.10048 0.00131 0.0227 ] [0.02489 0.31917 0.06031 0.00131 0.05993 0.05205] [0.04226 0.00204 0.01139 0.0227 0.05205 0.00291]] Maximum deviation from material symmetry [GPa] = 0.00809 Bulk modulus [GPa] = 3281.20032 Unique elastic constants for space group 15 [GPa] ['c11', 'c12', 'c13', 'c15', 'c22', 'c23', 'c25', 'c33', 'c35', 'c44', 'c46', 'c55', 'c66'] [5995.186689333416, 2586.7520305739095, 1623.1462246650885, 393.98947414833384, 7042.421199097779, 1656.9126335361907, -160.94583575556348, 5705.780048746762, -671.8305949187712, 215.0675090417601, -381.7527399555366, 958.9996444212173, 1200.5952944246696] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 2.73589 Isotropic bulk modulus [GPa] = 3354.51607 Isotropic shear modulus [GPa] = 837.47174