# Test for closure trick
# to speed up the convergence on the number of bands
# for GW calculations in metals.
# Au bulk
ndtset 4
#prtvol -1 #debugging
#Dataset1 SCF
iprcel1 45 # to speed up SCF convergence
nstep1 10 # 10 steps is enough to converge
tolvrs1 1.0d-5 # this is too low
getwfk1 0
getden1 0
#Dataset2 WFK
iscf2 -2 # Non self-consistent calculation
nstep2 10
tolwfr2 1.0d-5 # this is too low
nband2 10 # a few bands just for this test
getwfk2 1
getden2 1
#Dataset3 SCR
optdriver3 3 # screening calculation
inclvkb3 0 # do not include VKB
#fftgw3 11 #
ecutwfn3 5.0 # too low ecut
ecuteps3 1.0 # this is also too low
getwfk3 2 #
nband3 10
awtr3 1
symchi3 1 #use symmetries
#Dataset4 Sigma
optdriver4 4 # Sigma calculation
ecutwfn4 5.0 # this is too low
ecutsigx4 5.0 # this is too low
nband4 10
symsigma4 1 # use symmetries
getwfk4 2
getscr4 3
nkptgw4 1 # apply correction to the Gamma point
kptgw4 0.0000 0.0000 0.0000
bdgw4 1 10 # States with same character have to be included if symsigma=1
icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
# Closure-trick
gwcomp 1 # Switching on the closure trick
gwencomp 2
#Definition of the planewave basis set
ecut 5 #This is too low
# occupation option
occopt 7
tsmear 0.005
# k-point sampling
kptopt 1
istwfk 3*1
ngkpt 2 2 2 #This is too low
nshiftk 1
shiftk 0.0 0.0 0.0
acell 3*7.71
rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
0.5 0.0 0.5
0.5 0.5 0.0
#Definition of the atom types
ntypat 1 # There is 1 type of atom
znucl 79 # Au
#Definition of the atoms
natom 1
typat 1
xred
0.00000000000 0.00000000000 0.00000000000 # Au
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t72.out, tolnlines = 4, tolabs = 1.001e-03, tolrel = 1.500e-01, fld_options = -medium
#%% psp_files = 79au.pspnc
#%% [paral_info]
#%% max_nprocs = 3
#%% [extra_info]
#%% authors = T. Rangel
#%% keywords = NC, GW
#%% description =
#%% Extrapolar approximation for GW calculations on metals. Norm-conserving.
#%% PRB 78, 085125 (2008)
#%%