# Crystalline aluminum
# Create the WFK file for the GW calculation.
ndtset    2

nband1    6
toldfe1   1.0d-8     

iscf2       -2
getden2      1
nband2      35
nbdbuf2      5
tolwfr2     1.0d-10

#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

#64 k points
 nshiftk     1      
 shiftk      0.  0.  0. 
 istwfk     *1
#256 k points
#nshiftk 4
#shiftk 0 0 0   1/2 1/2 0   1/2 0 1/2  0 1/2 1/2
#istwfk     19*1

#Definition of the SCF procedure
nstep 50          
                 
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_1.abo, tolnlines=0, tolabs=0.000e+00, tolrel=3.000e-02
#%% [shell] 
#%% post_commands = 
#%%   ww_cp tgw2_1o_DS2_WFK tgw2_2i_WFK;
#%%   ww_cp tgw2_1o_DS2_WFK tgw2_3i_WFK;
#%%   ww_cp tgw2_1o_DS2_WFK tgw2_4i_WFK;
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = F. Bruneval
#%% keywords = GW
#%% description = 
#%%   Crystalline aluminum
#%%   Create the WFK file for the GW calculation.
#%%<END TEST_INFO>
