I calculated the SCF and NSCF calculations of Silicon with Abinit, which I wrote the input file of Abinit below.Then I converted it by "a2y" command. After, in the simultaneous convergence calculations of "BndsRnXs" and "NGsBlkXs" all the gaps are the same and for an example I put one of my calculation at the attach. On the other hand the report file says the the direct gap is in k-point 19(gamma), while in the output file the gamma point is in k-point 1. Unfortunately, I do not know where the problem is.
Thank you for answering me.
Sincerely Yours,
Code: Select all
# Crystalline silicon
# Calculation of the GW corrections
# Dataset 1: ground state calculation to get the density
# Dataset 2: NSCF run to produce the WFK file for 10 k-points in IBZ
iomode 3
prtkbff 1
ndtset 2
############
# Dataset 1
############
# SCF-GS run
nband1 8
tolvrs1 1.0e-10
############
# Dataset 2
############
# Definition of parameters for the calculation of the WFK file
nband2 50 # Number of (occ and empty) bands to be computed
nbdbuf2 5
iscf2 -2
getden2 -1
tolwfr2 1.0d-18 # Will stop when this tolerance is achieved
############
# Data common to the three different datasets
# Definition of the unit cell: fcc
acell 3*10.26 # 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 1 # There is only one type of atom
znucl 14 # 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 1 # They both are of type 1, that is, Silicon.
xred # Reduced coordinate of atoms
0.0 0.0 0.0
0.25 0.25 0.25
# Definition of the k-point grid
ngkpt 4 4 4
nshiftk 4
shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
istwfk *1 # This is mandatory in all the GW steps.
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
# Definition of the SCF procedure
nstep 30 # Maximal number of SCF cycles
#toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy
diemac 12.0 # 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.
pseudos = "14si.pspnc"
symmorphi2 0
