[Pw_forum] error in pseudopotential generation
mohaddeseh abbasnejad
m.abbasnejad at gmail.com
Tue Aug 24 15:14:23 CEST 2010
Dear users,
I have faced this error while trying to generate a pseudopotential for Ti.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # 1
Two wavefunctions for the same l
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Can any one tell me what's wrong?
Thanks in advance.
This is my input file:
&input
title='Ti',
zed=22.0,
rel=1,
iswitch=3,
rlderiv=2.50,
eminld=-4.0,
emaxld=4.0,
deld=0.02,
nld=5,
config='[Ne] 3s2 3p6 3d2 4s2 4p0',
dft='PBE'
/
&inputp
pseudotype=1
lloc=0,
file_pseudopw='Ti.ncpp',
! nlcc=.true.,
! rcore=0.8,
/
5
3D 5 2 2.00 0.00 1.0 1.0
3P 4 1 6.00 0.00 2.7 2.7
4P 3 1 0.00 0.00 2.7 2.7
3S 2 0 2.00 -0.00 2.2 2.2
4S 1 0 2.00 -0.00 2.2 2.2
--
---------------------------------------------------------
Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781
Cellphone: +989177317514
E-Mail: m.abbasnejad at gmail.com
Website: http://physics.ut.ac.ir
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