# Crystalline alpha-quartz
# Calculation of the GW corrections with non-symmorphic operations, with
# a non-ordered set of atoms

 ndtset 9   udtset 3 3
#ndtset 3   jdtset 11 12 13
#timopt -1

# DATASET ?2 : screening calculation
optdriver?2  3
getwfk?2    -1
ecutwfn?2    6
ecuteps?2    1.1
fftgw?2      11
inclvkb?2    0 

# DATASET 3 : sigma calculation
optdriver?3 4
symsigma?3  1
getwfk?3   -2
getscr?3   -1
ecutsigx?3   6
ecutwfn?3    6
fftgw?3      11
nkptgw?3     1
kptgw?3   0.0  0.0  1/4
bdgw?3    24  25
zcut?3     0.1 eV

gw_icutcoul?3  3  # old deprecated value of icutcoul, only used for legacy

# Chose the order of atoms
typat1? 3*1 6*2
typat2? 2 1 2 2 1 1 2 2 2
typat3? 2 1 2 2 1 1 2 2 2

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

xred1?   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


xred2?   0.415   0.272   0.120              #O
         0.465   0.000   0.000              #Si
        -0.143  -0.415   0.4533333333333333 #O
         0.272   0.415   0.5466666666666666 #O
         0.000   0.465   2/3                #Si
        -0.465  -0.465   1/3                #Si
        -0.272   0.143   0.7866666666666666 #O
         0.143  -0.272  -0.120              #O
        -0.415  -0.143   0.2133333333333333 #O

#With respect to dataset 2, translate all atoms by 0.5   0.25 0.5
xred3?   0.915   0.522   0.620              #O
         0.965   0.250   0.500              #Si
        -0.643  -0.165   0.9533333333333333 #O
         0.772   0.665   0.0466666666666666 #O
         0.500   0.715   0.1666666666666666 #Si
        -0.965  -0.215   0.8333333333333333 #Si
        -0.772   0.393   0.2866666666666666 #O
         0.643  -0.022  -0.620              #O
        -0.915   0.107   0.7133333333333333 #O

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

# number of self-consistent field steps
nstep        20
diemac       4.0
tolvrs       1d-5
# energy cutoff [Ha]:
ecut         6
pawecutdg    6

nband        28

#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   1 1 2
nshiftk  1
shiftk  0.0 0.0 0.5
istwfk   *1

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

# Definition of the atoms
natom 9

# Definition of the cell
acell   2*4.91304  5.40463  Angstrom
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 "Si-LDA.paw, 8o.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t06.out, tolnlines = 17, tolabs = 2.0e-4, tolrel = 2.0e-5, fld_options =  -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = PAW, GW
#%% description = 
#%%   Crystalline alpha-quartz
#%%   Calculation of the GW corrections with non-symmorphic operations, PAW case.
#%%   but with a set of translated atoms. PAW case.
#%%   Ordered set of atoms ;
#%%   non-ordered set of atoms ;
#%%   translated atoms.
#%%   Similar to v5#64, for PAW.
#%%<END TEST_INFO>