#test silicon crystal ndtset 4 #First dataset : SC run with 2 kpoints nkpt1 2 kpt1 0.25000 0.25000 0.25000 0.25000 0.50000 0.50000 wtk1 0.25 0.75 #Second dataset : NSC run with the full set of kpoints iscf2 -2 getden2 1 getwfk2 1 #Third dataset : d/dk response calculation iscf3 -3 rfelfd3 2 getwfk3 2 getden3 1 getddk3 3 ! Needed for localisation tensor rfdir3 1 0 0 #Fourth dataset : phonons and homogeneous electric field response rfelfd4 3 getwfk4 2 getddk4 3 rfphon4 1 diemix4 0.85 diemac4 1.0 tolwfr4 1.0d-12 #Compatibility asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests #Common data acell 3*10.26 amu 28.086 ecut 6.00 ixc 3 kptopt 0 kpt 0.25000 0.25000 0.25000 0.00000 0.00000 0.25000 0.00000 0.25000 0.00000 0.25000 0.00000 0.00000 0.50000 0.50000 0.25000 0.50000 0.25000 0.50000 0.25000 0.50000 0.50000 0.50000 0.25000 0.00000 0.25000 0.00000 0.50000 0.00000 0.50000 0.25000 0.00000 0.25000 0.50000 0.25000 0.50000 0.00000 0.50000 0.00000 0.25000 0.25000 0.25000 -0.25000 0.25000 -0.25000 0.25000 -0.25000 0.25000 0.25000 natom 2 nband 4 ngfft 3*16 nkpt 16 nstep 30 nsym 48 ntypat 1 occopt 1 prtden 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 -1 0 1 0 0 1 0 1 -1 0 1 0 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 1 0 0 1 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 1 -1 0 1 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 0 -1 1 -1 0 1 -1 1 0 0 1 -1 0 1 0 1 -1 0 1 0 0 1 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 -1 0 0 0 0 -1 1 0 -1 1 0 0 1 -1 0 0 1 0 0 1 -1 -1 1 0 1 -1 0 1 0 -1 1 0 0 -1 1 0 0 1 0 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 -1 0 -1 0 -1 0 0 0 1 -1 -1 1 0 0 1 0 1 0 0 1 -1 0 1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 1 0 0 1 -1 0 1 xred 3*0.00d0 3*0.25d0 tnons 72*0.0d0 72*0.25d0 typat 1 1 tolwfr 1.e-28 wtk 16*0.0625d0 znucl 14 pp_dirpath "$ABI_PSPDIR" pseudos "14si.Hamann_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t06.abo, tolnlines = 2, tolabs = 1.100e-04, tolrel = 1.800e-04, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC, DFPT #%% authors = Unknown #%% description = #%% Si crystal (diamond structure), 2 atoms per unit cell. #%% Computation of responses to atomic displacements #%% and homogeneous electric field at Gamma, #%% giving access to the dynamical matrix at q(0 0 0), including #%% its non-analytical behaviour (effective charges #%% do not vanish completely due to lack of convergence), #%% the associated phonon frequencies, and the macroscopic #%% dielectric constant. #%% (see test.si.gamma of RESPFN) #%%