[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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