# beta-SiC
#

ndtset      6

# DATASET 1 : density + WFK
nband1     20

# DATASET 2 : SCR
symchi2     1
optdriver2  3
awtr2       1
nband2     20
ecuteps2    5.
ecutwfn2     16
inclvkb2    2
getwfk2    -1
gwcomp2     0

# DATASET 3 : SIG
optdriver3  4
symsigma3   1
nband3     20
ecutsigx3   8.
ecutwfn3     16
getwfk3    -2
getscr3    -1
gwcomp3     0
nkptgw3     2
kptgw3      0. 0. 0.     0.5 0.5 0.
bdgw3       2 4          5 5
gw_icutcoul3  3           # old deprecated value of icutcoul, only used for legacy

# DATASET 4 : SIG
optdriver4  4
symsigma4   1
nband4     20
ecutsigx4   8.
ecutwfn4    8.
getwfk4    -3
getscr4    -2
gwcomp4     1                # Switching on the closure trick
gwencomp4   1.2
nkptgw4     2
kptgw4      0. 0. 0.     0.5 0.5 0.
bdgw4       2 4          5 5
gw_icutcoul4  3           # old deprecated value of icutcoul, only used for legacy

# DATASET 5 : SCR
symchi5     1
optdriver5  3
awtr5       1
nband5     20
ecuteps5    5.
ecutwfn5     16
inclvkb5    2
getwfk5    -4
gwcomp5     1                # Switching on the closure trick
gwencomp5   1.2

# DATASET 6 : SIG
symsigma6   1
optdriver6  4
nband6     20
ecutsigx6   8.
ecutwfn6     16
getwfk6    -5
getscr6    -1
gwcomp6     1                # Switching on the closure trick
gwencomp6   1.2
nkptgw6     2
kptgw6      0. 0. 0.     0.5 0.5 0.
bdgw6       2 4          5 5
gw_icutcoul6  3           # old deprecated value of icutcoul, only used for legacy



#### Common to all datasets ####
#
# printing options
prtden  0
#prtwf   0
prtvol  1
enunit  1

# atomic types
natom    2
ntypat   2
znucl    14  6
typat    1   2

# k-points parameters
ngkpt    4 4 4
shiftk   0. 0. 0.
istwfk   8*1

# cut-off
ecut    12.

# SCF parameters
#toldfe  1.d-7
tolwfr   1.d-9
nstep   50

#geometry
acell  3*8.155
rprim  0.  0.5 0.5
       0.5 0.  0.5
       0.5 0.5 0.

# atomic positions
xred
   0.0000   0.0000  0.0000
   0.2500   0.2500  0.2500

# XC potential
ixc     7


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc, PseudosTM_pwteter/6c.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t69.out, tolnlines = 15, tolabs = 1.010e-03, tolrel = 7.000e-03, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 8
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = NC, GW
#%% description = 
#%%   Beta-SiC
#%%   Calculation of the GW corrections with extrapolar approximation and in-core solution.
#%%   Similar to t65, the main difference is that symmetries are used both in chi0 and sigma and also
#%%   the extrapolar term is symmetrized. Using a larger G-sphere for wavefunctions wrt t65 in order to
#%%   reduce the number of G1-G2 vectors falling outside the "ecutwfn" sphere (see completchi0_deltapart.F90).
#%% topics = GW
#%%<END TEST_INFO>