#AlAs in hypothetical wurzite (hexagonal) structure #Structural optimization run ndtset 2 # There are 2 datasets in this calculation # Set 1 : Internal coordinate optimization ionmov1 2 # Use BFGS algorithm for structural optimization ntime1 5 # Maximum number of optimization steps tolmxf1 1.0e-6 # Optimization is converged when maximum force # (Hartree/Bohr) is less than this maximum natfix1 2 # Fix the position of two symmetry-equivalent atoms # in doing the structural optimization iatfix1 1 2 # Choose atoms 1 and 2 as the fixed atoms (see discussion) # Set 2 : Lattice parameter relaxation (including re-optimization of # internal coordinates) dilatmx2 1.05 # Maximum scaling allowed for lattice parameters getxred2 -1 # Start with relaxed coordinates from dataset 1 getwfk2 -1 # Start with wave functions from dataset 1 ionmov2 2 # Use BFGS algorithm ntime2 12 # Maximum number of optimization steps optcell2 2 # Fully optimize unit cell geometry, keeping symmetry tolmxf2 1.0e-6 # Convergence limit for forces as above strfact2 100 # Test convergence of stresses (Hartree/bohr^3) by # multiplying by this factor and applying force # convergence test natfix2 2 iatfix2 1 2 #Common input data #Starting approximation for the unit cell acell 7.5 7.5 12.263388 #this is a guess, with the c/a #ratio based on ideal tetrahedral #bond angles rprim 0.866025403784439 0.5 0.0 #hexagonal primitive vectors must be -0.866025403784439 0.5 0.0 #specified with high accuracy to be 0.0 0.0 1.0 #sure that the symmetry is recognized #and preserved in the optimization #process #Definition of the atom types and atoms ntypat 2 znucl 13 33 natom 4 typat 1 1 2 2 #Starting approximation for atomic positions in REDUCED coordinates #based on ideal tetrahedral bond angles xred 1/3 2/3 0.0 2/3 1/3 0.5 1/3 2/3 0.375 2/3 1/3 0.875 #Gives the number of bands, explicitely (do not take the default) nband 8 # For an insulator (if described correctly as an # insulator by DFT), conduction bands should not # be included in response-function calculations #Definition of the plane wave basis set ecut 6.0 # Maximum kinetic energy cutoff (Hartree) ecutsm 0.5 # Smoothing energy needed for lattice paramete # optimization. This will be retained for # consistency throughout. #Definition of the k-point grid ngkpt 4 4 4 # 4x4x4 Monkhorst-Pack grid nshiftk 1 # Use one copy of grid only (default) shiftk 0.0 0.0 0.5 # This choice of origin for the k point grid # preserves the hexagonal symmetry of the grid, # which would be broken by the default choice. #Definition of the self-consistency procedure diemac 9.0 # Model dielectric preconditioner nstep 40 # Maxiumum number of SCF iterations tolvrs 1.0d-18 # Strict tolerance on (squared) residual of the # SCF potential needed for accurate forces and # stresses in the structural optimization, and # accurate wave functions in the RF calculations # enforce calculation of forces at each SCF step optforces 1 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% telast_1.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00 #%% psp_files = 13al.pspnc, 33as.pspnc #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% AlAs in hypothetical wurzite (hexagonal) structure #%% Structural optimization run #%%