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!
warnings related to PAW psps for Ti and C
Re: warnings related to PAW psps for Ti and C
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
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
Tonatiuh Rangel