# Crystalline AlAs: 
# computation of the phonon frequencies at Gamma with psp8 pseudopotentials and nc_xccc_gspace==1.

ndtset 2
nband  4
ecut   6
nc_xccc_gspace 1

# A converge study wrt ecut reveals that the G-space treatment
# reduces the violation of the acoustic sum rule. 
# LDA gives small frequencies already at small ecut whereas GGA
# is more problematic and requires larger cutoffs (>60 Hartree).
#ndtset  5
#ecut:24 ecut+10
#ixc 1

# Dataset 1 : ground state self-consistency
getwfk1   0            # Cancel default
kptopt1   1            # Automatic generation of k points, taking into account the symmetry
nqpt1     0            # Cancel default
tolvrs1   1.0d-10      # SCF stopping criterion (modify default)
rfphon1   0            # Cancel default
 
# Phonon modes 
nqpt   1            
qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
getwfk   1          
kptopt   2        # use time-reversal symmetry for Gamma
rfphon   1          
rfatpol  1 2        
rfdir    1 1 1      
tolvrs   1.0d-8     

#qpt3  5.00000000E-01  0.00000000E+00  0.00000000E+00
#kptopt3 3          

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

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

# Definition of the SCF procedure
nstep   25         
diemac  9.0        

# 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   

ntypat 2        
znucl  13 33     
natom  2         
typat  1 2       
xred   0.0  0.0  0.0
       0.25 0.25 0.25  


 pp_dirpath "$ABI_PSPDIR"
 pseudos "Al-psval.psp8, As-psval.psp8"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t45.out, tolnlines= 5, tolabs=5.0e-04, tolrel=5.0e-04, fld_options=-medium
#%% [paral_info]
#%% max_nprocs = 8
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = NC, DFPT, psp8
#%% description = 
#%%   This tests uses psps8 files with model core charges and valence charge densities. 
#%%   We test the initialization of rhor1, rhog1 from atomic quantities and the 
#%%   treatment of the non-linear core correction in G-space (nc_xccc_gspace).
#%% topics = DFPT
#%%<END TEST_INFO>