# Linear response function and dynamic quadrupoles calculation for GaP
# (M. Royo, 7.11.2019) 

ndtset 12

#Set 1 : ground state self-consistency
#*************************************
getwfk1   0 
kptopt1   1
tolvrs1   1.0d-18 
nqpt1     0    
rfphon1   0

#Set 2: Response function calculation of d/dk wave function
#**********************************************************
kptopt2   2
iscf2    -3     
rfelfd2   2    
tolwfr2   1.0d-20
rfdir2   1 1 1 

#Set 3: Response function calculation of d2/dkdk wave function
#*************************************************************
kptopt3   2
getddk3   2
iscf3    -3
rf2_dkdk3 1
tolwfr3   1.0d-20

#Set 4 : Response function calculation of Q=0 phonons and electric field
#***********************************************************************
kptopt4   2
getddk4   2
rfelfd4   3
rfphon4   1
rfatpol4  1 2
rfdir4   1 1 1
tolvrs4   1.0d-8
prepalw4  1

#Set 5 : Dynamic Quadrupoles calculation
#***************************************
optdriver5 10
kptopt5   2
get1wf5   4
get1den5  4
getddk5   2
getdkdk5  3
lw_qdrpl5 1

#Sets 6-12 Response function of phonons at finite Q
#***************************************************
qpt6   2.50000000E-01  0.00000000E+00  0.00000000E+00
qpt7   5.00000000E-01  0.00000000E+00  0.00000000E+00
qpt8   2.50000000E-01  2.50000000E-01  0.00000000E+00
qpt9   5.00000000E-01  2.50000000E-01  0.00000000E+00
qpt10 -2.50000000E-01  2.50000000E-01  0.00000000E+00
qpt11  5.00000000E-01  5.00000000E-01  0.00000000E+00
qpt12 -2.50000000E-01  5.00000000E-01  2.50000000E-01

#######################################################################

#Common input variables
#**********************
getwfk   1     
kptopt   3    
rfphon   1   
rfatpol   1 2 
rfdir   1 1 1 
tolvrs   1.0d-8
useylm  1
nqpt   1
qpt 0.00000000E+00  0.00000000E+00  0.00000000E+00


#Definition of the unit cell
#***************************
acell 1.0 1.0 1.0
rprim 0.0 5.023016083002 5.023016083002
      5.023016083002 0.0 5.023016083002
      5.023016083002 5.023016083002 0.0

#Definition of the atom types and positions
#******************************************
ntypat 2  
znucl  31 15
natom 2
typat 1 2
xred    
        0.0000000      0.0000000      0.0000000
        0.2500000      0.2500000      0.2500000

#Gives the number of band, explicitely (do not take the default)
#***************************************************************
nband  4

#Exchange-correlation functional
#*******************************
ixc   7

#Definition of the planewave basis set and k-point grid
#******************************************************
ecut   5.0
ngkpt 4 4 4
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 12.0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "31-Ga.LDA.fhi, 15-P.LDA.fhi"
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain =  tlw_4.in, tlw_5.in, tlw_6.in, tlw_7.in
#%% [files]
#%% files_to_test = 
#%%   tlw_4.out, tolnlines=  8, tolabs=  3.e-04, tolrel=  5.00e-04, fld_options=-medium
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Royo
#%% keywords = DFPT, LONGWAVE
#%% description = Dynamic Quadrupoles Calculation for GaP
#%% topics = longwave
#%%<END TEST_INFO>