Hello
Obviously there is something wrong with the .Psf file.
Have you tried generating it (In.Psf) yourself by ATOM and see if there is the
same error again while simulating.
Regards,
Mehdi
__________________
Mehdi Shamekhi
MSc student of Electrical Engineering
Department of Electrical Engineering
University of Zanjan, Zanjan, Iran
On Tue, Oct 30, 2018 at 00:36, acharya k.l.n. wrote:
Hi All,
While running InAs.fdf file for bandstructure calculations, I have been
getting pseudopotential errors for Indium. I use the pseudopotential file
available on siesta website. this is the error I get :
"
atom: Called for In (Z = 49)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 3.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 4.2447
V l=1 = -2*Zval/r beyond r= 4.2447
V l=2 = -2*Zval/r beyond r= 4.2447
V l=3 = -2*Zval/r beyond r= 4.2447
All V_l potentials equal beyond r= 2.8099
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 4.2447
Using large-core scheme for Vlocal
atom: Estimated core radius 4.24469
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 4.63283
atom: Maximum radius for r*vlocal+2*Zval: 4.29808
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: WARNING: Ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: WARNING: Ghost states have been detected
KBgen: WARNING: Some parameter should be changed in the
KBgen: WARNING: pseudopotential generation procedure.
Stopping Program from Node: 0 "
Could anyone tell me what went wrong and how do I correct it.
attached are my fdf and psf files.
Thank you.
--
With Regards,
K L N Acharya,
