# Crystalline alpha-quartz
# Calculation of the GW corrections with and without non-symmorphic operations

ndtset 6

# DATASET 1 : WFK calculations using only symmorphic operations
symmorphi1  0        #use only symmorphic operations
nband1      55       # number of (occ and empty) bands to be computed
nbdbuf1      5
tolwfr1     1.0d-10
istwfk1    6*1

# DATASET 2 : screening calculation
optdriver2  3
symmorphi2  0        # use only symmorphic operations
symchi2     0        # Disable symmetries in chi0
getwfk2    -1
ecutwfn2    6 
ecuteps2    1.1
fftgw2      11
nband2      50
inclvkb2    0   
awtr2       0       # Disable time-reversal

# DATASET 3 : sigma calculation
optdriver3 4
symmorphi3  0        #use only symmorphic operations
symsigma3  0
getwfk3   -2
getscr3   -1
ppmodel3   1
ecutsigx3  6
ecutwfn3   6
fftgw3      11
nband3      50
nkptgw3     1
kptgw3   0.0  0.0  1/4
bdgw3    24  25
zcut3     0.1 eV
gw_icutcoul3   3          # old deprecated value of icutcoul, only used for legacy


# DATASET 4 : calculations using only symmorphic operations
symmorphi4  1        # use also non-symmorphic operations
nband4      55       # number of (occ and empty) bands to be computed
nbdbuf4      5
tolwfr4     1.0d-10
istwfk4    6*1

# DATASET 5 : screening calculation
optdriver5  3
symchi5     1
getwfk5    -1
ecutwfn5    6
ecuteps5    1.1
fftgw5      11
nband5      50
inclvkb5    0 
awtr5       1       

# DATASET 6 : sigma calculation
optdriver6  4
symsigma6   1
getwfk6    -2
getscr6    -1
ppmodel6    1
ecutsigx6   6
ecutwfn6    6
fftgw6      11
nband6      50
nkptgw6     1
kptgw6      0.0  0.0  1/4
bdgw6      24  25
zcut6       0.1 eV
gw_icutcoul6  3           # old deprecated value of icutcoul, only used for legacy


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

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

#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   3 3 2
nshiftk  1
shiftk  0.0 0.0 0.5

# 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 "PseudosTM_pwteter/14si.pspnc, 08o_001023.pspfhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t64.out, tolnlines = 25, tolabs = 1.010e-03, tolrel = 6.000e-03, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 6
#%% [extra_info]
#%% authors =  M. Giantomassi
#%% keywords = NC, GW
#%% description = 
#%%   Crystalline alpha-quartz
#%%   Calculation of the GW corrections with and without non-symmorphic operations
#%%<END TEST_INFO>