#test silicon linear chain q(0 0 0) and electric field #Warning : no mass is input, so do not test frequencies, but 2DTE ndtset 3 #For ddk calculation getwfk2 1 getddk2 2 ! Needed for localization tensor ?! nqpt2 1 prtvol2 10 qpt2 0.0 0.0 0.0 rfatpol2 2 2 rfdir2 0 0 1 rfphon2 0 rfelfd2 2 #For other response calculation : phonon and homogeneous electric field. getwfk3 1 getddk3 2 nqpt3 1 nstep3 25 prtvol3 10 qpt3 0.0 0.0 0.0 rfatpol3 2 2 rfdir3 0 0 1 rfphon3 1 rfelfd3 3 diemix3 0.70 diemac3 1.0 tolwfr3 1.0d-15 #Common data acell 2*10.00 12.50 amu 1.0d0 diecut 1.20 dielam 0.5 diegap 0.2 ecut 2.00 iprcel 45 ixc 3 kptopt 0 kpt 0.00000 0.00000 0.12500 0.00000 0.00000 0.37500 natom 2 nband 4 ngfft 3*16 nkpt 2 nstep 30 nsym 1 ntypat 1 occopt 1 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 symrel 1 0 0 0 1 0 0 0 1 xred 0.0 0.0 0.0 0.0 0.0 0.2 tnons 3*0.0 typat 1 1 tolwfr 1.e-22 wtk 2*0.5 znucl 14 pp_dirpath "$ABI_PSPDIR" pseudos "14si.Hamann_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t05.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC, DFPT #%% authors = Unknown #%% description = #%% Linear chain of Si2 molecules (2 atoms per unit cell), #%% using a separable pseudopotential, with ixc=3. #%% Computation of the second derivatives of the total energy #%% with respect to a atomic displacement along the chain, #%% with q(0 0 0) wavevector, as well as to an homogeneous #%% electric field. The computed derivatives include the #%% mixed derivative wrt the two perturbations. #%% (see test.si.elfd of RESPFN) #%%