[Pw_forum] USPP creation using ld1.x

HABIBI Parwana parwana.habibi at cea.fr
Wed Oct 6 15:18:31 CEST 2010


Dear all,

I have already emailed you about uspp generation,and the initial input I had was describing the electron occupation like it should.

However, I get this error message :

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from ld1_setup : error #         1
     mismatched all-electron/pseudo occupations
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

This suggests me that the occupations I wrote in the input are incorrect. Like I said, they are supposed to be correct the way I described them.

Could you tell me how I can create a pseudo with the occupations I want? Shall I change lines in ld1_setup.f90?

I attached once again the input.

Thank you,

Parwana,
Ph.D student,
CEA-Saclay,
DSM/IRAMIS/SPCSI

PS : the rel_dist tag is not supposed to be the problem...I get the same error with and without the tag.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20101006/e7b6c1d9/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Cr_us_pbe_6rel.in.2
Type: application/octet-stream
Size: 885 bytes
Desc: Cr_us_pbe_6rel.in.2
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20101006/e7b6c1d9/attachment.obj>


More information about the users mailing list