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 3.09807!
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
