# Dynamic quadrupoles calculation for AlAs
# Tutorial based on tests/v9/Input/t145.abi made by M. Royo

ndtset 5

#Set 1 : ground state self-consistency
#*************************************
getwfk1   0
kptopt1   1
nqpt1   0
tolvrs1   1.0d-10


#Set 2: Response function calculation of d/dk wave function
#**********************************************************
iscf2    -3
rfelfd2   2
tolwfr2   1.0d-22
rfdir2   1 1 1 

#Set 3: Response function calculation of d2/dkdk wave function
#*************************************************************
getddk3   2
iscf3    -3
rf2_dkdk3 3
tolwfr3   1.0d-22

#Set 4 : Response function calculation of Q=0 phonons and electric field
#***********************************************************************
getddk4   2
rfelfd4   3
rfphon4   1
rfatpol4  1 2
rfdir4   1 1 1
tolvrs4   1.0d-10
prepalw4  2

#Set 5 : Dynamic Quadrupoles calculation
#***************************************
optdriver5 10
get1wf5   4
get1den5  4
getddk5   2
getdkdk5  3
lw_qdrpl5 1

#######################################################################
#Common input variables

getwfk  1
useylm  1
kptopt 2

#Definition of the unit cell
acell 3*10.61
rprim  0.0  0.5  0.5
       0.5  0.0  0.5
       0.5  0.5  0.0

#Definition of the atom types
ntypat 2
znucl 13 33

#Definition of the atoms
natom 2
typat 1 2
xred

   0.0  0.0  0.0
   0.25 0.25 0.25

#Gives the number of bands
nband  4

#Definition of the planewave basis set
ecut    5.0           # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
ngkpt 6 6 6
nshiftk 4
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

#Definition of the SCF procedure
nstep 100
diemac 9.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "13al.981214.fhi, As.fhi"

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tquad_1.abo, tolnlines= 12, tolabs=  3.e-04, tolrel=  5.00e-04, fld_options= -easy
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = S. Ponce
#%% keywords = DFPT, LONGWAVE
#%% description = Dynamic Quadrupoles Calculation for AlAs
#%% topics = longwave
#%%<END TEST_INFO>