[Pw_forum] how was generated Pt.pz-nd-rrkjus.UPF
Eduardo Ariel Menendez P
emenendez at macul.ciencias.uchile.cl
Sun Aug 27 14:16:14 CEST 2006
Hello,
I need to generate pseudopotentials similar to Pt.pz-nd-rrkjus.UPF
that is available in the espresso web site
The info is
<PP_INFO>
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: anonymous Generation date: 15Mar2005
Pt
1 The Pseudo was generated with a Scalar-Relativistic Calculation
0 2.6000000E+00 L component and cutoff radius for Local Potential
nl pn l occ Rcut Rcut US E pseu
6P 2 1 0.00 2.60000000000 2.60000000000 -0.46872226149
5D 3 2 9.00 2.10000000000 2.40000000000 -0.43874809514
5D 3 2 0.00 2.10000000000 2.40000000000 -0.20000000000
6S 1 0 1.00 2.60000000000 2.60000000000 -0.43874662441
</PP_INFO>
However, when I try to generate a similar pseudo using the following
input
&input
title='Pt',
zed=78.0,
rel=1,
iswitch=3,
rlderiv=2.50,
eminld=-4.0,
emaxld=4.0,
deld=0.02,
nld=4,
config='[Xe] 4f14 5d8 6s2 6p0',
dft='PZ',
prefix='pt.pz'
/
&inputp
pseudotype=3,
lloc=0,
file_pseudopw='Pt.pz-rkkj3-us2.UPF',
nlcc=.true.,
rcore=1.2,
rcloc=2.5
/
4
6P 2 1 0.00 -0.00 2.20 2.60
5D 3 2 8.00 0.00 2.15 2.40
5D 3 2 0.00 -0.20 2.15 2.40
6S 1 0 2.00 0.00 2.15 2.60
I get the output
ld1.x< pt.pp-us.in
program ld1 starts. version 3.1
today is 27Aug2006 at 9: 5:41
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # 1
US requires at least two energies per channel
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
The meaning of the message is clear, but the existing ppseudopotential was
generated with some version of ld1.x that allowed 1 projector per channel.
What version?
Is the input file available?
What is the problem using less than two energies per channel?
Thanks
Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
Ñuñoa, Santiago
Chile
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