ABINIT Discussion Forums

hello
sir
I'm a student at the University
Used in the search Albornamm ABINIT and I have a problem in the approximation GW


#****************************************************
ndtset 3

# Definition of parameters for the calculation of the KSS file
kssform1 3
nbandkss1 41
nband1 20
nbdbuf1 2
tolwfr1 1.0d-18

# Calculation of the screening (epsilon^-1 matrix)
optdriver2 3
getkss2 -1
nband2 17
ecutwfn2 26.0
ecuteps2 13.0
ppmfrq2 16.7 eV
awtr2 1

# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver3 4
getkss3 -2
getscr3 -1
nband3 30
ecutwfn3 26.0
ecutsigx3 104.0

nkptgw3 1
kptgw3
0.250 0.750 0.250
bdgw3 7 11
icutcoul3 3



# Data common to the three different datasets

# Definition of the unit cell: fcc
acell 3*11.49 # This is equivalent to 10.217 10.217 10.217
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 2
znucl 30 52

# Definition of the atoms
natom 2
typat 1 2
xred
0.0 0.0 0.0
0.25 0.25 0.25


# Definition of the k-point grid
#nkpt 10
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
istwfk *1 # This is mandatory in all the GW steps.

# Use only symmorphic operations
symmorphi 0

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 26.0 # Maximal kinetic energy cut-off, in Hartree

# Definition of the SCF procedure
nstep 30
diemac 12.0

# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
iscf 5