# Crystalline silicon
# Calculation of the GW corrections
# Dataset 1: ground state calculation 
# Dataset 2: calculation of the WFK file for only Gamma point
# Dataset 3: calculation of the screening (epsilon^-1 matrix for W)

ndtset   3

# BZ sampling for GW.
ngkpt   1 1 1
nshiftk 1
shiftk  0.0 0.0 0.0
istwfk  *1            # Option needed for special k-points like Gamma 

# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
kptopt1  1            # Option for the automatic generation of k points,
ngkpt1   4 4 4  
nshiftk1 4
shiftk1  0.5 0.5 0.5  # These shifts will be the same for all grids
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5
istwfk1  10*1            
toldfe1  1.0d-6    # Will stop when this tolerance is achieved on total energy

# Dataset2: calculation of WFK file
# Definition of the SCF procedure
iscf2    -2             # Non self-consistent calculation
getden2  -1             # Read previous density file
tolwfr2  1.0d-16        # Still get it converged
nband2   260
nbdbuf2   40

# Dataset3: Calculation of the screening (epsilon^-1 matrix)
optdriver3  3
getwfk3     -1
nband3      25
ecuteps3    6.0
ppmfrq3    16.7 eV


# Definition of the unit cell: fcc
acell  3*10.217        # This is equivalent to   10.217 10.217 10.217
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         # There is only one type of atom
znucl 14          # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Silicon.

# Definition of the atoms
natom 2           # There are two atoms
typat  1 1        # They both are of type 1, that is, Silicon.
xred              # Reduced coordinate of atoms
      0.0  0.0  0.0
      0.25 0.25 0.25

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 8.0          # Maximal kinetic energy cut-off, in Hartree

# Definition of the SCF procedure
nstep   20        # Maximal number of SCF cycles
diemac  12.0      # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescription for bulk silicon.

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = tgw1_2.in, tgw1_3.in, tgw1_4.in, tgw1_5.in
#%% [files]
#%% files_to_test = 
#%%   tgw1_2.out, tolnlines= 70, tolabs=  1.010e-03, tolrel=  1.000e+00
#%% [shell] 
#%% post_commands = 
#%%   ww_cp tgw1_2o_DS2_WFK tgw1_3o_DS2_WFK;
#%%   ww_cp tgw1_2o_DS3_SCR tgw1_3o_DS3_SCR;
#%%   ww_cp tgw1_2o_DS2_WFK tgw1_4o_DS2_WFK;
#%%   ww_cp tgw1_2o_DS3_SCR tgw1_4o_DS3_SCR;
#%%   ww_cp tgw1_2o_DS2_WFK tgw1_5o_DS2_WFK;
#%%   ww_cp tgw1_2o_DS3_SCR tgw1_5o_DS3_SCR;
#%%   ww_cp tgw1_2o_DS2_WFK tgw1_6o_DS2_WFK;
#%%   ww_cp tgw1_2o_DS3_SCR tgw1_6o_DS3_SCR;
#%%   ww_cp tgw1_2o_DS2_WFK tgw1_7o_DS2_WFK;
#%%   ww_cp tgw1_2o_DS3_SCR tgw1_7o_DS3_SCR;
#%%   ww_cp tgw1_2o_DS2_WFK tgw1_8o_DS2_WFK;
#%%   ww_cp tgw1_2o_DS3_SCR tgw1_8o_DS3_SCR;
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords =  GW
#%% description = 
#%%    Crystalline silicon
#%%    Calculation of the GW corrections
#%%    Dataset 1: ground state calculation 
#%%    Dataset 2: calculation of the WFK file for only Gamma point
#%%    Dataset 3: calculation of the screening (epsilon^-1 matrix for W)
#%%<END TEST_INFO>