####################################################################### #Test strain perturbation in paw. AlAS crystal generation of database ####################################################################### ndtset 3 jdtset 1 2 3 #First dataset : self-consistent run with limited convergence prtwf1 1 nline1 5 tolwfr1 1.0d-20 #Dataset 2 : ddk perturbation getwfk2 1 iscf2 -3 nline2 10 kptopt2 3 nqpt2 1 qpt2 0 0 0 rfelfd2 2 rfdir2 1 1 1 tolwfr2 1.0d-20 prtwf2 1 #Dataset 12 : response function strain perturbation calculation rfstrs3 3 rfphon3 1 rfelfd3 3 nqpt3 1 qpt3 0 0 0 kptopt3 3 getwfk3 1 getddk3 2 tolvrs3 1.0d-10 ####################################################################### #Common input variables #Definition of the unit cell acell 7.5389648144E+00 7.5389648144E+00 1.2277795374E+01 rprim sqrt(0.75) 0.5 0.0 -sqrt(0.75) 0.5 0.0 0.0 0.0 1.0 #Definition of the atom types ntypat 2 znucl 13 33 #Definition of the atoms natom 4 typat 1 1 2 2 xred 1/3 2/3 0 2/3 1/3 1/2 1/3 2/3 3.7608588373E-01 2/3 1/3 8.7608588373E-01 #Number of band nband 10 #Definition of the planewave basis set ecut 6 #Definition of the k-point grid kptopt 1 ngkpt 2 2 2 nshiftk 1 shiftk 0.0 0.0 0.5 #Definition of the SCF procedure nstep 200 tolvrs 1.0d-6 usexcnhat 1 occopt 7 ecutsm 0.5 tsmear 5d-3 #PAW parameters pawecutdg 6 prtwf 0 prteig 0 prtden 0 prtvol 10 pp_dirpath "$ABI_PSPDIR" pseudos "al_ps.abinit.paw, as_ps.paw" #%% #%% [setup] #%% executable = abinit #%% test_chain = t07.abi,t08.abi #%% [files] #%% files_to_test = #%% t07.abo, tolnlines = 0, tolabs = 0, tolrel = 0, fld_options = -easy #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = A. MARTIN #%% keywords = PAW, DFPT, ELASTIC #%% description = #%% Computation of elastic tensor and internal strain in DFPT+PAW #%% Ground state is computed. #%% DFPT is computed #%% topics = DFPT, LatticeModel #%%