[Pw_forum] About Se pseudopotential

[Matteo Cococcioni]

Dear Xianghjun,

attached to this message I send you a pbe ultra soft pseudopotential for Se
which was generated by Nicola Marzari and myself from the David Vanderbilt
database and using his generation code uspp-735. Eyvaz is right: to make it
work we had to (slightly) change the r_c parameters in the se_ps.adat file. In
particular we used:
   1.72       1.7       1.7            rc (3f10.5)
I made few tests on the pseudopotential and it seems to work ok. But do some
more tests before using it and let us know the results you obtain from them.

best,

Matteo



Quoting xianghjun <xhongjun at mail.ustc.edu.cn>:

> Dear all:
>  Does anyone have the PBE pseudopotential for Se (uspp pseudopotential 
> is better)?
> I have tried the Vanderbilt code (version 735), but failed.
> The error is the following:
> *** error: unreasonable q eigenvalues
> 
> I used the input files provided with uspp735 package with some minor 
> modifications.
> The system I used is pgf77+linux, and I also tried g77 and failed again.
> Any comments are welcome.
> 
> Best Regards,
> xianghjun
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



-------------- next part --------------
A non-text attachment was scrubbed...
Name: Se_uspbe.UPF.gz
Type: application/x-gzip
Size: 107628 bytes
Desc: not available
Url : /pipermail/attachments/20040920/93a07b8a/attachment.bin