i have a dos calculation input as in below
Code: Select all
ndtset 3
jdtset 1 2 3
#definition of the SPCGRP 198 unit-cell of CrSi
acell 8.5364985239E+00 8.5364985239E+00 8.5364985239E+00 Bohr
spgroup 198
angdeg 3*90
brvltt -1
chkprim 0
natrd 2
ntypat 2
znucl 24 14
natom 8
nband 30
typat 1 2
xred 1.3712676367E-01 1.3712676367E-01 1.3712676367E-01
8.4777928211E-01 8.4777928211E-01 8.4777928211E-01
ecut 35
nstep 80
diemac 9.0 # Model dielectric preconditioner
iscf 7 # Use conjugate-gradient SCF cycle
prtgeo 3
#occopt 4
#tsmear 0.01
###########################################################################
#Dataset 1 : usual self-consistent calculation
prtden1 1 # Print the density, for use by dataset 2
toldfe1 1.0d-6
kptopt1 1
ngkpt1 6 6 6
prtdos 2
#########################################################################
#Dataset 2 : selected k-points, to prepare cut3d analysis
getden2 1
getwfk2 1
kptopt2 0
nkpt2 3
nband2 30
iscf2 -2
tolwfr2 1.0d-12
istwfk2 1 1 1 # For the time being, use the simplest storage mode
kpt2
0 0 0 #GM
1/2 1/2 1/2 #R
1/2 1/2 0 #M
0 1/2 0 #X
0 0 0 #G
###########################################################################
#Dataset 3 : partial DOS calculation
iscf3 -3
getden3 1
getwfk3 1
prtdos3 3
natsph3 2
iatsph3 1 2
prtdensph3 1
kptopt3 1
ngkpt3 6 6 6
#nkpt3 3
nshiftk3 1
shiftk3 0.5 0.5 0.5 # For hexagonal lattices, one can use nshiftk= 1 and shiftk 0.0 0.0 0.5
ratsph3 1.5 # This has been ajusted to give approximately 4 valence
tolwfr3 1.0d-7
#############################################################################
but i got an error in DATASET 3
it says "simpson_int : number of points in function must be >=6"
what does this mean? any suggestions?