[Pw_forum] pseudo potential generation problem

[yumin qian]

>
> Dear PWSCF users
>
        I  meet a problem in pseudo potential generation using the 'atomic'
package
        I meet various problems such as
      from run_pseudo : error #         1
     Errors in PS-KS equation



      from ld1_readin : error #         1
     unbound states must be empty


     from ld1_readin : error #         1
     only one local channel


       I think all of the problems arise from the wrong setting of
 PseudoPotentialGenerationCards
        my question is  how to set this section to avoid this error .Is
there a general reference about the setting of this section ?
I look into the atomic_doc folder ,but I can not  find the solution .

this is my input file
 &input
        title='Sr',
        zed=38.0,
        rel=0,
        iswitch=3,
        rlderiv=2.50,
        eminld=-4.0,
        emaxld=4.0,
        deld=0.02,
        config='[Kr] 5s2 5p0',
        dft='LDA'
 /
 &inputp
        pseudotype=2,
        lloc=0,
        file_pseudopw='Sr_LDA_TM.UPF',
        nlcc=.true.,
        tm=.true.,
        rcore=1.2,
        rcloc=2.0
 /
2
5P  2  1  0.00  0.00  2.20  3.40  0.00
5S  1  0  2.00  0.50  2.10  2.60  0.00
~

the output gives :
      from ld1_readin : error #         1
     unbound states must be empty


Can anyone help me , many thanks.



-- 
Sincerely Y. M. Qian
Lab.of Condensed Matter Theory and Materials Computation
Institute of Physics
Chinese Academy of Sciences
Tel:  + 8610 8264 9147
E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603   Beijing 100190
China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081215/15af5432/attachment.html>