# Crystalline AlP - rhombohedral distortion imposed # Piezoelectroc tensor calculation ndtset 3 #First dataset : Self-consistent ground-state run kptopt1 1 #Second dataset : d/dk response calculation iscf2 -3 rfelfd2 2 getwfk2 1 getden2 1 rfdir2 1 1 1 #Third dataset : stress and homogeneous electric field response rfelfd3 3 getwfk3 1 getddk3 2 rfdir3 1 0 0 rfstrs3 3 diemix3 0.85 diemac3 1.0 # Common data acell 3*10.30 diemac 6.0 ecut 4.0 kptopt 2 natom 2 nband 4 nbdbuf 0 ngkpt 4 4 4 nshiftk 1 nstep 60 ntypat 2 occopt 1 prtden 1 prtvol 10 rprim 0.05 0.55 0.55 0.55 0.05 0.55 0.55 0.55 0.05 shiftk 0.5 0.5 0.5 xred 3*0.00d0 3*0.25d0 tolwfr 1.d-12 typat 1 2 znucl 13 15 pp_dirpath "$ABI_PSPDIR"//"/PseudosHGH_pwteter" ! Test this syntax pseudos "13al.3.hgh, 15p.5.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t65.abo, tolnlines = 2, tolabs = 1.010e-06, tolrel = 2.000e-04, fld_options = -medium #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = D. R. Hamann #%% keywords = NC, DFPT #%% description = #%% Test of the strain perturbation for the rigid-ion piezoelectric #%% tensor. AlP in the zincblende #%% structure but incorporating a rhombohedral distortion of the #%% unit cell to make more tensor components non-zero. The values #%% of ecut and ngkpt are much too small for convergence, and #%% tolwfs should be set smaller, probably 1.E-18 to 1.E-24. #%% A full calculation of the set of d/dk wave functions in dataset 2 #%% is needed, idir2 = 1 1 1, even though idir3 = 1 0 0 in dataset 3, #%% since all d/dk components are needed to compute the cartesian #%% piezoelectric tensor. The only execptions to this are primitive #%% orthorhombic, tetragonal, or cubic lattices with their primitive #%% lattice vectors aligned with the cartesian axes. #%%