# Crystalline alpha-quartz
# DATASET 1 : Screening calculation
#
optdriver   3   # Screening run
irdwfk      1   # To read the WFK file
symchi      1   # Use symmetries to speedup the BZ integration
gwpara      2   # Parallelization over bands
awtr        1   # Take advantage of time-reversal. Mandatory when gwpara=2 is used.
ecutwfn     36  # Cutoff for the wavefunctions.
ecuteps     8   # Cutoff for the polarizability.
nband       50  # Number of bands in the RPA expression (24 occupied bands)
inclvkb     2   # Correct treatment of the optical limit.

timopt -1

#################### COMMON PART #########################

# number of self-consistent field steps
nstep        200

# energy cutoff [Ha]:
ecut         36

#Definition of the k-point grid
occopt 1           # Semiconductor
kptopt 1           # Option for the automatic generation of k points, taking
                   # into account the symmetry

ngkpt   4 4 3
nshiftk  1
shiftk  0.0 0.0 0.0
istwfk  *1

# Definition of the atom types
npsp   2
znucl  14  8
ntypat 2

# Definition of the atoms
natom 9
typat 3*1  6*2

# Experimental parameters (Wyckoff pag 312)
# u(Si)= 0.465
# x= 0.415 ; y= 0.272 ; z= 0.120

acell   2*4.91304  5.40463  Angstrom

xred   0.465   0.000   0.000              #Si
       0.000   0.465   2/3                #Si
      -0.465  -0.465   1/3                #Si
       0.415   0.272   0.120              #O
      -0.143  -0.415   0.4533333333333333 #O
      -0.272   0.143   0.7866666666666666 #O
       0.143  -0.272  -0.120              #O
       0.272   0.415   0.5466666666666666 #O
      -0.415  -0.143   0.2133333333333333 #O

rprim   5.0000000000e-01 -8.6602540378e-01  0.0000000000e+00
        5.0000000000e-01  8.6602540378e-01  0.0000000000e+00
        0.0000000000e+00  0.0000000000e+00  1.0000000000e+00

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Psdj_nc_sr_04_pw_std_psp8/Si.psp8, Psdj_nc_sr_04_pw_std_psp8/O.psp8"

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = tmbt_1.abi, tmbt_2.abi, tmbt_3.abi
##%% test_chain = tmbt_1.abi, tmbt_2.abi, tmbt_3.abi, tmbt_4.abi
#%% [files]
#%% [paral_info]
#%% max_nprocs = 64
#%% nprocs_to_test = 64
#%% [NCPU_64]
#%% files_to_test = tmbt_2_MPI64.abo, tolnlines = 10, tolabs = 1.100e-03, tolrel = 3.000e-03
#%% [shell]
#%% post_commands =
#%%  ww_cp tmbt_2_MPI64o_SCR tmbt_4_MPI64i_SCR;
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords =  GW
#%% description = GW calculation for crystalline alpha-quartz. Screening calculation
#%%<END TEST_INFO>