ABINIT Discussion Forums

Dear ABINIT users,

Now I'm trying to calculate lattice parameter of TiC, using PAW method. I could get a good value of lattice parameter compered with references.
However, a pair of following warning message alway appears for every dataset. One is for Ti and another for C.

////////////////////////
psp7in: WARNING -
Valence density is not given with enough points
in psp file. Some charge estimations will be coarse.
////////////////////////

Are these WARNINGs harmful? If they are, how can I deal with it?
The psp files I'm using were downloaded from following URL. (from PAW atomic data table in ABINIT web site)

http://www.abinit.org/downloads/PAW2/TA ... i-GGA-uspp
http://www.abinit.org/downloads/PAW2/TA ... C-GGA-uspp

Here is my input variables..
#########################
acell 3*8.1616216460
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
ntypat 2
znucl 22 6
natom 2
typat 1 2
xred 0.0 0.0 0.0 # Ti
0.5 0.5 0.5 # C
ecut 25
pawecutdg 50
occopt 4
tsmear 0.05
nband 18
nbdbuf 2
kptopt 1
ngkpt 10 10 10
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
nstep 500
toldfe 1.0d-10
optcell 1
ionmov 2
ecutsm 0.5
dilatmx 1.05
tolmxf 1.0d-6
strfact 100
ntime 500
#########################

If you need any additional information, I'll post it immediately.
Thanks in advance!

Hi,
This error comes directly from reading of the atomic data file.
It means that the pseudo-potential (atomic-data) file was not created with a large number of points and that there should be some error related to this.
The only thing that can be done is to regenerate the pseudo-potential file using a denser grid of points.
But it may be that this is good enough for your particular needs.
You could estimate test the pseudo-potential in simple systems. It is always adviced to do so.

Best wishes,
Tonatiuh Rangel