i'm a newbie, i tried to calculate optimation structure (relaxation) of doping silicene. The calculation stop before finish with following error message in log file :
=================
ioarr: reading density data
ioarr: file name is tbase3_4xi_DS1_DEN
====================
and in output file :
============
...
P newkpt: treating 40 bands with npw= 85621 for ikpt= 49 by node 0
P newkpt: treating 40 bands with npw= 85657 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
===========
what does the message mean? what should I do?
below is my input file :
Code: Select all
ndtset 2
# Dataset 1 : usual self-consistent calculation for ground state charge
kptopt1 1
ngkpt1 12 12 1
nshiftk1 1
shiftk1 0.0 0.0 0.0
chkprim=0
toldfe1 1.0d-10 # Will stop when this tolerance is achieved on total
prtden1 1 # Print out density
kptopt2 -3
nband2 40
ndivk2 20 20 20
kptbounds2 2/3 1/3 0.0
0.0 0.0 0.0
0.5 0.0 0.0
2/3 1/3 0.0
getden2 -1
iscf2 -2
tolwfr2 1.0d-12
enunit2 1
# Definition of the unit cell
acell 7.79398 7.79398 15.0 Angstrom ##########
rprim
0.866 0.5 0
0.0 1.0 0.0
0.0 0.0 1.0
# Definition of the atom types
ntypat 2 # Number of TYPEs of atoms
znucl 14 33 # charge -Z- of the NUCLeus (atomic number)
# Definition of the atoms
natom 9 # total Number of ATOMs in the unit cell
typat 2 1 1 1 1 1 1 1 1 # TYPE of atoms
xred
0.500000000000 0.500000000000 0.000000000000
0.167133208309 0.166433395845 0.000000000000
0.328096214809 0.329001574472 0.000000000000
0.671903785191 0.157097789281 0.000000000000
0.843292368803 0.328353815599 0.000000000000
0.156707631197 0.671646184401 0.000000000000
0.328096214809 0.842902210719 0.000000000000
0.671903785191 0.670998425528 0.000000000000
0.832866791691 0.833566604155 0.000000000000
#struktur optimasi
optcell 2
ionmov 2
dilatmx 1.1
tolmxf 1.0d-4
toldfe 1.0d-10
ntime 10
ecutsm 0.5
ecut 40.0 # Maximal kinetic energy cut-off, in Hartree
nstep 40 # Maximal number of SCF cyclesthank you a lot in advance
Wafa