simpson_int : number of points in function must be >=6
Any help would be greatly appreciated. My input file is as follows:
Code: Select all
##############################################################
#graphene # with hydrogen # DOS
##############################################################
chkprim 0
ndtset 1
############################
#Definition of the unit cell
############################
acell 4.7502123375E+00 4.7502123375E+00 4.7253121985E+0
rprim 0.86602540378 -0.5 0.0 # a_2
0.86602540378 0.5 0.0 # a_1
0.0 0.0 10.0 # a_3
#############################
#Definition of the atom types
#############################
ntypat 2 # 2 atom type(s)
znucl 1 6 # atomic number(s)
########################
#Definition of the atoms
########################
natom 4 # 4 atom(s)
typat 1 1 2 2 # 2 hydrogen 2 carbon
xred 3.3333333333E-01 3.3333333333E-01 -5.3741655116E-02
6.6666666667E-01 6.6666666667E-01 5.3741655116E-02
3.3333333333E-01 3.3333333333E-01 -9.0394936935E-03
6.6666666667E-01 6.6666666667E-01 9.0394936935E-03
######################################
#Definition of the planewave basis set
######################################
ecut 40.0 # Maximal kinetic energy cut-off, in Hartree
###########################################
#Definition of the k-point grid # First Run
###########################################
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
ngkpt 4 4 4
nshiftk 1 # of the reciprocal space (that form a BCC lattice !),
# repeated four times, with different shifts :
shiftk 0 0 0
################################
#Definition of the SCF procedure
################################
nstep 30 # Maximal number of SCF cycles
toldfe 1.0d-8 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
diemac 12.0 # Here I follow the prescription for a bulk semiconductor.
###########################
#Density of States Options
###########################
prtdos 3
fband 6
natsph 4
iatsph 1 2 3 4
ratsph 1.583404113