[Pw_forum] LDA norm-conserving pseudopotentials of Zn, Ga or In atoms

-conserving pseudopotentials for Zn, In or Ga atoms ? Thanks in advance and kind regards. ? Li Niu School of Physics and Electronic Engineering, Harbin Normal University , Harbin 150025, China ? -- next part -- An HTML attachment was scrubbed... URL: http

[Pw_forum] Norm-conserving Zn/In/Ga pseudopotential

send it to me. My email: niuli1978 at yahoo.com.cnThanks in advance and kind regards,?Li Niu School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, China -- next part -- An HTML attachment was scrubbed... URL: http

[Pw_forum] the neutron static structure factor

e the calculated formula. I tried to code it, but the results are wrong. I was wondering if there is a code in QE to calculate it. Can anyone who successfully calculated the neutron static structure factor give me some help? ? Thanks again, ? Best, ? Li Niu Ph.D. Candidate, Center for Composite Mate

[Pw_forum] Calculation for the neutron static structure factor

write a small code to calculate it, but the results are wrong. Is there is a small tool in QE to calculate it? Can anyone who successfully calculated the neutron static structure factor give me some help? ? Any help will be very appreciated. ? Best, ? Li Niu Ph.D. Candidate, Center for Composite

[Pw_forum] calculation about isotope substitution

Dear Stefano de Gironcoli and L.F.Huang, Thank you so much for your help and quick reply. I understand your mean and I will do it right now. Thanks again for your kind help. Wishing you a sparkling Christmas and bright happy New Year! Best Regards, Li Niu Ph.D. Candidate, Center for

[Pw_forum] calculation about isotope substitution

Dear Pwscf user, ? I'm a PWSCF user from China. I want to calculate the influence of isotope substitution on the phonon modes. But I don?t know how to implement it?Any help will be appreciated. ? So many thanks in advance! ? Best Regards, Li Niu Ph.D. Candidate, Center for Composite Mate

[Pw_forum] about the calculation of partial Raman

Any suggestions would be appreciated! thanks Li Niu Harbin Institue of Technology China - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipe

[Pw_forum] about the projected phonon DOS

Dear Paolo, Thanks for your reply. I found this archive before I sent a mail to the pw_forum. http://www.democritos.it/pipermail/pw_forum/2005-August/002816.html However, I can not find PP/dost.f90 in the ESPRSSO-3.2 code. I understand that I should make a subroutine to do projected pho

[Pw_forum] Raman spectra of amorphous materials

Dear all, My question is: can PWSCF code be used to calculate Raman spectrum of amorphous materials? How to do ?Any help would be appreciate much! best regards! niuli - Mp3???-??? -- next part -- An HTM

[Pw_forum] projected phonon DOS

used to calculate only electronic projected DOS. I wonder if someone have written a code for calculating it , or how should I make a subroutine to do it ? thanks! Li Niu