Dear Roberto
Thanks for your suggestion, it works! My input file for the generation of
Pt.psf is
## Pseudopotential generation for Silicon# pg: simple generation# pg
Platinum tm2 # PS flavor, logder R n=Pt c=pbr
# Symbol, XC flavor,{ |r|s} 0.0 0.0 0.0
0.0 0.0 0.0 12 4 # norbs_core,
norbs_valence 6 0 1.00 0.00 # 3s2 6 1 0.00
0.00 # 3p2 5 2 9.00 0.00 # 3d0 5 3 0.00
0.00 2.45 2.45 2.45 2.45## Last line (above):# rc(s)
rc(p) rc(d) rc(f) rcore_flag
rcore##23456789012345678901234567890123456789012345678901234567890
Howerer, when i try to consider the Core Corrections, and with the following
input file, i could generate the Pt.psf without any error information, but when
i used this Pt.psf into the calculation, the same error information in the
output file can be found, so i wondering what is wrong with thisinput file?
pe Platinum tm2 2.5n=Pt c=pbr 0.0 0.0 0.0
0.0 0.0 0.0 12 4 6 0 1.00 0.00 6 1 0.00
0.00 5 2 9.00 0.00 5 3 0.00 0.00 2.45 2.45
2.45 2.45 0.00 0.77
Best WishesBo Xiao
> Date: Wed, 26 Oct 2011 10:52:33 -0200
> From: [email protected]
> To: [email protected]
> Subject: Re: [SIESTA-L] pt.psf error
>
>
> Hi BoXiao,
>
> The error message says your pseudo's having ghost states.
> Thast's really bad ... :-).
>
> See, within Siesta-dir/Pseudo/atom/Contrib there's a table of
> inputs for pseudo generation. Why don't you pick the one for
> Pt as a starting point ?.
>
> Regards,
>
> Roberto
>
>
> On Wed, 26 Oct 2011, BoXiao wrote:
>
> >
> > Dear there,I meet some problem, The pt.psf is generated by myself, when i
> > calculate with it, the following is the error:read_vps: There are
> > spin-orbit pseudopotentials availableread_vps: Spin-orbit interaction is
> > not included in this calculationread_vps: Valence configuration
> > (pseudopotential and basis set generation):6s( 1.00) rc: 2.136p( 0.00) rc:
> > 2.135d( 9.00) rc: 2.135f( 0.00) rc: 2.13Total valence charge:
> > 10.00000read_vps: Pseudopotential includes a core correction:read_vps:
> > Pseudo-core for xc-correctioncomcore: Pseudo-core radius Rcore=
> > 4.130025xc_check: Exchange-correlation functional:xc_check: GGA Perdew,
> > Burke & Ernzerhof 1996V l=0 = -2*Zval/r beyond r= 3.0981V l=1 = -2*Zval/r
> > beyond r= 3.0981V l=2 = -2*Zval/r beyond r= 3.0981V l=3 = -2*Zval/r
> > beyond r= 3.0981All V_l potentials equal beyond r= 2.1028This should be
> > close to max(r_c) in ps generationAll pots = -2*Zval/r beyond r=
> > 3.0981Using large-core scheme for Vlocalatom: Estimated core radius
> > 3.0980
7!
> ato
> > m: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.38137atom:
> > Maximum radius for r*vlocal+2*Zval: 3.13704GHOST: WARNING: Ghost state
> > for L = 0GHOST: No ghost state for L = 1GHOST: No ghost state for L =
> > 2GHOST: No ghost state for L = 3KBgen: WARNING: Ghost states have been
> > detectedKBgen: WARNING: Some parameter should be changed in theKBgen:
> > WARNING: pseudopotential generation procedure.Stopping Program from Node:
> > 0this is the input file for the generation of pt.psf## Pseudopotential
> > generation for Silicon# pg: simple generation# pe Platinum
> > tm2 2.00 # PS flavor, logder R n=Pt c=pbr
> > # Symbol, XC flavor,{ |r|s} 0.0 0.0 0.0 0.0
> > 0.0 0.0 12 4 # norbs_core, norbs_valence
> > 6 0 1.00 0.00 # 3s2 6 1 0.00 0.00 # 3p2
> > 5 2 9.00 0.00 # 3d0 5 3 0.00 0.00 # 4f0
> > 2.15 2.15
!
> 2
> > .15 2.15 0.00 0.77## Last line (above):# rc(s) rc(p)
> > rc(d) rc(f) rcore_flag
> > rcore##23456789012345678901234567890123456789012345678901234567890I am
> > looking forward to your message, thanksBest WishesBo Xiao
> >
