Hi Bo Xiao,
So, you mean that when specifying core corrections you get
ghost states but everything's fine if not ?.
You're putting rcore=0.77, may I ask why ?.
My way is letting the code choose, namely, rcore_flag=1.0,
rcore=0.0, which effectively means that rcore will be
such that (core_charge_density = valence_charge_density).
This is quite an accepted criteria. Eventually you can play
manually with rcore later, after seeing what the code gives
in the 1st place.
Goog luck,
Roberto
On Thu, 27 Oct 2011, BoXiao wrote:
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
