Hi, all,
I want to generate pseudo potential of Sb atom. Here are the input
script and wrong message:
--------------------------------------------------------------------------------------------------------
&input
title='Sb',
zed=51.,
rel=2,
rlderiv=2.80,
eminld=-5.0,
emaxld=5.0,
deld=0.02,
nld=5,
iswitch=3,
config='[Kr] 5s2 4d10 5p3 '
dft='PBE',
/
&inputp
pseudotype=3,
lloc=1,
rcloc=10.0,
file_pseudopw='Sbrel.RRKJ3',
/
7
4D 3 2 5.0 0.00 2.60 2.60 1.50
4D 3 2 0.0 0.00 2.6 2.6 1.50
4D 3 2 5.0 0.00 2.60 2.60 2.50
4D 3 2 0.0 0.00 2.6 2.6 2.50
5S 1 0 2.0 0.00 2.60 2.60 0.50
5P 2 1 2.0 0.00 2.60 2.60 0.50
5P 2 1 1.0 0.00 2.60 2.60 1.50
---------------------------------------------------------------------------------------------------------
program ld1 starts. version 3.2.3
today is 21May2008 at 13:26:23
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_psconfig : error # 1
occupations (j) wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
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Ask Proficient to fix it, Thanks.
Jiming An
___________________________________________________________
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http://cn.mail.yahoo.com/
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