Dear Ehsan, which example 5? Example 5 of the QE-5.0.2 PW, is a calculation of isolated O and Al atoms. Example 5 of the QE-5.0.2 PP, is a calculation using LDA+U
Example 5 of the QE-4.3.2 is the example of Si... However, I guess that you are using the QE-5.0.2... Maybe something changed? Do you use the "run_example" script? Thomas On 02/05/2014 05:43 PM, ehsan targholi wrote: > hi > espresso users > i want to obtain the charge density of si in example 5. but when i use > pp.x calculation with &inputpp namelist, after scf , give this error: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine postproc (1): > reading inputpp namelist > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > what is my mistake ? > > > best regard > > ehsan targholi > graduate student of iust > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. rer. nat. Thomas Brumme Institut de Min?ralogie, de Physique des Mat?riaux, et de Cosmochimie Sorbonne Universit?s - UPMC Univ Paris 06 4 Place Jussieu 75005 Paris Tel: +33 (0) 1 442 77204 email: Thomas.Brumme at impmc.upmc.fr -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140205/dbb9af98/attachment.html