ABINIT Discussion Forums

Dear all:
I try to do GWA convergcence tests of LiF with PAW pesudopotentials, which are downloaded from abinit website. We get an error:
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m_io_kss.F90:1147:COMMENT
Code does not use the original set of symmetries.
Hdr%nsym= 48 /= nsym_kss= 24
-P-0000 rdkss: will read 8 states

k eigenvalues [eV]

screening.F90:678:ERROR
Cryst%nsym/=Dtset%nsym, check pawinit and symrhoij
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But it can work if I use norm-conserving FHI pseudopotentials, which are also downloaded from abinit website.

How can I make it work by PAW pseudopotentials? Any advices and comments will be welcomed.
Thanks.

Tieyu Lu

The following is my input file:
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ndtset 3

# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
kptopt1 1 # Option for the automatic generation of k points,
ngkpt1 3*6
shiftk1 0. 0. 0. # These shifts will be the same for all grids
istwfk1 *1
# Definition of the SCF procedure
toldfe1 1.0d-6 eV # Will stop when this tolerance is achieved on total energy
prtden1 1 # Print out density
nband1 8

# Dataset2: calculation of kss file
# Definition of k-points
kptopt2 0 # K-points will be provided
nkpt2 1 # Take only 1 k-point:
kpt2 0.0 0.0 0.0 # the Gamma point
istwfk2 1 # Option needed for special k-points like Gamma
# Definition of the SCF procedure
iscf2 -2 # Non self-consistent calculation
getden2 -1 # Read previous density file
tolwfr2 1.0d-18 # Still get it converged
nband2 8

# Definition of parameters for the calculation of the kss file
kssform2 3
nbandkss2 8 # Number of bands in KSS file (the maximum possible)

# Dataset3: Calculation of the screening (epsilon^-1 matrix)
optdriver3 3
getkss3 -1
nband3 8
ecutwfn3 40
ecuteps3 40
inclvkb3 2



# Definition of the unit cell: fcc
acell 3*7.4067497532963633663160519562903
rprim 0.0 0.5 0.5 # FCC primitive vectors
0.5 0.0 0.5 # (to be scaled by acell)
0.5 0.5 0.0

# Definition of the atom types
ntypat 2 # There is only one type of atom
znucl 3 9 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.

# Definition of the atoms
natom 2 # There are two atoms
typat 1 2 # They both are of type 1, that is, Silicon.
xred # Reduced coordinate of atoms
0 0 0
0.5 0.5 0.5
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 40.0 # Maximal kinetic energy cut-off, in Hartree
pawecutdg 75

# Definition of the SCF procedure
nstep 1000 # Maximal number of SCF cycles
diemac 9.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.

# BZ sampling for GW.
ngkpt 1 1 1
nshiftk 1
shiftk 0.0 0.0 0.0
istwfk *1
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
ppmodel 2
symmorphi 0

gw_eet 2
gw_eet_inclvkb 1