[Pw_forum] visualization of wave-functions

Dear QE users, How can I plot wave-functions with Espresso to visualize the wave-functions? I don't mean the Charge density, rather I want to visualize the wave-function itself. Any suggestions will be appreciated. Thanks in advance Sadegh ___ Pw_forum m

[Pw_forum] hybrid XC for USPP

Dear QE users Is the hybrid XC implemented for USPP in the new version? I use espresso-5-1-2 and I can run the calculation by USPP hybrid XC without any errors. Is the result reliable? Thanks in advance Sadegh ___ Pw_forum mailing list Pw_forum@pwscf.or

[Pw_forum] TiO2 anatase surface

th xcrysden, It just give me a blank page. Am I on the right way? How can I make the TiO2 anatase (101) surface? Do I have to use a special software? Thanks in advance Sadegh Ghaderzadeh Isfahan university of technology ___ Pw_forum mailing list Pw_

Re: [Pw_forum] Basis sets (plane wave)

Dear Robert Hembree, Thank you very much for your attention and guidance. Regards Sadegh Ghaderzadeh Isfahan university of technology On Tue, Dec 30, 2014 at 9:44 AM, Robert Hembree wrote: > Getting the expansion coefficients isn’t very difficult. I found the > easiest way for me was

Re: [Pw_forum] Basis sets (plane wave)

Dear Axel, Thanks for reply. You are right. So I should search for the expansion coefficients in the output file, right? How can I find them in the output file? On Tue, Dec 30, 2014 at 8:57 AM, Axel Kohlmeyer wrote: > > On Dec 30, 2014 5:54 AM, "Sadegh Ghaderzadeh" > wro

[Pw_forum] Basis sets (plane wave)

Dear QE users, I have a simple question. How can I find the file(s) containing basis sets (plane waves)? I mean, where is the file in the installation directory? Thank in advance Sadegh Ghaderzadeh ___ Pw_forum mailing list Pw_forum@pwscf.org http