############################################################################### #Test strain perturbation in paw. AlAs crystal, finite difference and response #function 2DTE wrt strain are compared. ############################################################################## ndtset 13 jdtset 1 2 3 4 5 6 22 23 24 25 26 12 13 #First dataset : self-consistent run with limited convergence prtwf1 1 nline1 20 tolwfr1 1.0d-18 #Datasets 2-6 : finite-difference runs with strain component 1 (xx) # increment 0.00002 getwfk2 1 rprim2 sqrt(0.75) 0.5 0 -sqrt(0.75) 0.5 0 0 0 1 #deformation delta -0.0005 getwfk3 1 rprim3 0.865592391083 0.5 0.0 -0.865592391083 0.5 0.0 0.0 0.0 1.0 #deformation delta 0.0005 getwfk4 1 rprim4 0.866458416486 0.5 0.0 -0.866458416486 0.5 0.0 0.0 0.0 1.0 #deformation delta -0.001 getwfk5 1 rprim5 0.865159378381 0.5 0.0 -0.865159378381 0.5 0.0 0.0 0.0 1.0 #deformation delta 0.001 getwfk6 1 rprim6 0.866891429188 0.5 0.0 -0.866891429188 0.5 0.0 0.0 0.0 1.0 #Datasets 2-6 : finite-difference runs with atom displacement (atm1 dir x) # increment 0.0002 getwfk22 1 xred22 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 #deformation delta=-0.0002 getwfk23 1 xred23 0.9994/3 2/3 0 2/3 1/3 1/2 1/3 2/3 3.7608588373E-01 2/3 1/3 8.7608588373E-01 #deformation delta= 0.0002 getwfk24 1 xred24 1.0006/3 2/3 0 2/3 1/3 1/2 1/3 2/3 3.7608588373E-01 2/3 1/3 8.7608588373E-01 #deformation delta=-0.0004 getwfk25 1 xred25 0.9988/3 2/3 0 2/3 1/3 1/2 1/3 2/3 3.7608588373E-01 2/3 1/3 8.7608588373E-01 #deformation delta= 0.0004 getwfk26 1 xred26 1.0012/3 2/3 0 2/3 1/3 1/2 1/3 2/3 3.7608588373E-01 2/3 1/3 8.7608588373E-01 #Dataset 12 : response function strain perturbation calculation rfstrs12 3 rfphon12 1 nqpt12 1 qpt12 0 0 0 kptopt12 3 getwfk12 1 #Dataset 13 : response function strain perturbation calculation (usexcnhat==0) usexcnhat13 0 rfstrs13 3 rfphon13 1 nqpt13 1 qpt13 0 0 0 kptopt13 3 getwfk13 1 ####################################################################### #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-8 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 #%% [files] #%% files_to_test = #%% t96.abo, tolnlines = 2, tolabs = 3.4000e-4, tolrel = 4.1000e-4, fld_options = -easy #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = A. MARTIN #%% keywords = PAW, DFPT, ELASTIC, INTERNAL_STRAIN, FAILS_IFMPI #%% description = #%% MG Note that this test fails with np=4, wrong results or SIGSEV (np=2 is ok). #%% Computation of elastic tensor and internal strain in DFPT+PAW #%% Ground state is computed. #%% Finite-difference runs with strain direction 1 is computed #%% Finite-difference runs with atom displacement 1 is computed #%% DFPT is computed #%% Comparaison with Finite Diferrences give excellent agreement #%% DFPT is computed with usexcnhat==0 (Just for test) #%% topics = Elastic #%%