# Bcc Hydrogen, r_s=2.6 a.u AF
# To check a GW+spin calculation with and without symmetries

ndtset      5

#DATASET 1
#ground state calculation and output of the WFK file

nband1       25
nbdbuf1       5
tolwfr1      1.0d-10
istwfk1      4*1

#DATASET 2
#screening calculation without symmetries
optdriver2    3
getwfk2       1
nband2       20
inclvkb2     0          
symchi2      0       # disable use of symmetries 

#DATASET 3
#sigma calculation with G-N ppmodel without symmetries
optdriver3    4
gwcalctyp3    0
symsigma3     0
ppmodel3      1    #G-N
getwfk3       1
getscr3       2
nband3      20

#DATASET 4
#screening calculation with symmetries
symchi4       1
optdriver4    3
getwfk4       1
nband4       20
inclvkb4     0


#DATASET 5
#sigma calculation with G-N ppmodel with symmetries
optdriver5    4
gwcalctyp5    0
symsigma5     1
ppmodel5      1    #G-N
getwfk5       1
getscr5       4

nband5      20

#k Points for GW corrections
nkptgw        3
kptgw
       1/8  1/8  1/8
       3/8  3/8  1/8
       3/8  3/8  3/8

bdgw
       1  2
       1  2
       1  2
       1  2
       1  2
       1  2

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


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

#symmorphi    0       # use only symmorphic operations
fftgw 11

nsppol       2     spinmagntarget 0.0d0
spinat       0  0  1
             0  0 -1

ecut         12      # energy cutoff [Ha]
ecutwfn      12
ecutsigx     8.49477515
ecuteps      4.3 #24738757

prtvol      1
enunit       2       # eigenenergies in eV
#nband        2      # number of (occ and empty) bands to be computed

#Definition of the atom types
npsp   1
znucl  1
ntypat 1

#Definition of the atoms
natom 2
typat 1 1

#Definition of the k-point grid
occopt 1           # Semiconductor
kptopt 1           # Option for the automatic generation of k points
ngkpt  4 4 4
nshiftk 1
shiftk 0.5 0.5 0.5

# number of self-consistent field steps
nstep        20
diemac       12.0
#tolvrs       1d-9

# misc.
timopt   -1

####################GEO PART##############################################
acell   3*5.2805547473289485 Bohr

rprim   1.0  0.0  0.0
        0.0  1.0  0.0
        0.0  0.0  1.0

xred    0.0  0.0  0.0
        1/2  1/2  1/2


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t63.out, tolnlines = 15, tolabs = 1.001e-03, tolrel = 2.0e-03, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 8
#%% [extra_info]
#%% authors =  M. Giantomassi
#%% keywords = NC, GW
#%% description = 
#%%   Bcc Hydrogen, r_s=2.6 a.u AF
#%%   Check the GW+spin calculation with and without symmetries
#%%<END TEST_INFO>