# Crystalline aluminum : 
# create the screening file

#Parameter for the screening calculation
optdriver    3
gwcalctyp    2
nband       30
ecuteps     4.0

nfreqim      4
nfreqre     10
freqremax    1.

#Definition of occupation numbers
occopt 3
tsmear 0.05

#Definition of the unit cell
acell 3*7.652

rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5 
       0.5  0.5  0.0

#Definition of the atom types
ntypat 1     
znucl 13    

#Definition of the atoms
natom 1  
typat 1  
xred  0.0  0.0  0.0  

#Definition of the planewave basis set
ecut  8.0

#Definition of the k-point grid
ngkpt        4 4 4
nshiftk      1      
shiftk       0.  0.  0. 
istwfk       *1

#Definition of the SCF procedure
nstep       50          
toldfe      1.0d-8     
                  
prtvol     5
enunit     1


 pp_dirpath "$ABI_PSPDIR"
 pseudos "Pseudodojo_nc_sr_04_pbe_standard_psp8/Al.psp8"

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = tgw2_1.abi, tgw2_2.abi, tgw2_3.abi, tgw2_4.abi
#%% [files]
#%% files_to_test = 
#%%   tgw2_2.abo, tolnlines= 32, tolabs=  1.1e-02, tolrel=  2.0e-00
#%% [shell]
#%% post_commands = 
#%%   ww_cp tgw2_2o_SCR tgw2_3i_SCR;
#%%   ww_cp tgw2_2o_SCR tgw2_4i_SCR
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = F. Bruneval
#%% keywords = GW
#%% description = 
#%%   Crystalline aluminum: 
#%%   create the screening file
#%%<END TEST_INFO>
