[Pw_forum] from ld1_setup : error # 2; mismatched all-electron/pseudo occupations
jiming an
anjmanqi at yahoo.com.cn
Wed May 28 15:48:26 CEST 2008
Dear authors of PWscf,
I try use ld1.x to generate pseudo potential of Sb atom. Here is the input file script,
--------------------------------------------------------------------------------------------------
&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=0,
file_pseudopw='Sbrel.RRKJ3',
/
7
4D 3 2 4.00 0.00 2.60 2.60 1.50
4D 3 2 0.00 0.00 2.60 2.60 1.50
4D 3 2 6.00 0.00 2.60 2.60 2.50
4D 3 2 0.00 0.00 2.60 2.60 2.50
5P 4 1 2.00 0.00 2.60 2.60 0.50
5P 4 1 1.00 0.00 2.60 2.60 1.50
5S 1 0 2.00 0.00 2.60 2.60 0.50
------------------------------------------------------------------------------------------------------------
And the stopping message is:
---------------------------------------------------------------------------------------------------------------
program ld1 starts. version 3.2.3
today is 28May2008 at 10:51:31
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_setup : error # 2
mismatched all-electron/pseudo occupations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
------------------------------------------------------------------------------------------------------------------------------------------------
Where is the wrong of the input file? Thank you.
Jiming An
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