[Pw_forum] LDA norm-conserving pseudopotentials of Zn, Ga or In atoms
Dear users and developers, I want to calculate Raman spectrum of InGaO3(ZnO)n compounds. USPP can not be used to calculate Raman intensity, and there is not NCPP in the official website for Zn, In and Ga atoms. I?m now looking for suitable pseudopotentials. Does anyone have a PZ LDA norm-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://www.democritos.it/pipermail/pw_forum/attachments/20100607/52425153/attachment.htm
[Pw_forum] Norm-conserving Zn/In/Ga pseudopotential
Dear users and developers,I want to calculate vibrational properties of InGaO3(ZnO)n compounds.However,there are not norm-conserving pseudopotential for Zn, In and Ga atoms at http://www.quantum-espresso.org/pseudo.php.?I would be very grateful if someone that has generated such a pseudocould 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://www.democritos.it/pipermail/pw_forum/attachments/20100530/bc8a87cf/attachment.htm
[Pw_forum] the neutron static structure factor
Dear all, I want to calculate the neutron static structure factor based on the results of vibrational frequencies and eigenmodes obtained by the line-response method. The paper (Phys. Rev. B 2000, 61:3951-3959, Vibrational amplitudes in vitreous silica) and Paolo Umari's thesis gave 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 Materials, Harbin Institute of Technology, Harbin, Heilongjiang, 150080, People's Republic of China ? ___ ? http://card.mail.cn.yahoo.com/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090226/813461e1/attachment.htm
[Pw_forum] Calculation for the neutron static structure factor
Dear all, I want to calculate the neutron static structure factor based on the results of vibrational frequencies and eigenmodes obtained by the line-response method. The paper (Phys. Rev. B 2000, 61:3951-3959, Vibrational amplitudes in vitreous silica) gave the calculated formula. I tried to 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 Materials, Harbin Institute of Technology, Harbin, Heilongjiang, 150080, People's Republic of China ? ___ ? http://card.mail.cn.yahoo.com/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090221/326ca05e/attachment.htm
[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 Composite Materials, Harbin Institute of Technology, Harbin, Heilongjiang, 150080, China ___ ? http://card.mail.cn.yahoo.com/
[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 Materials, Harbin Institute of Technology, Harbin, Heilongjiang, 150080, China ___ ? http://card.mail.cn.yahoo.com/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081218/ee8f7ea3/attachment.htm
[Pw_forum] about the calculation of partial Raman
Hello pwscf users, I am doing Raman calculation on boron doped diamond by second-order response method, as described in example 15. I used the dynmat.x code to obtain Raman cross sections. Now I want to perform a Raman projected on specific atoms (partial Raman), but don't know how to do? 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/pipermail/pw_forum/attachments/20081009/47a84de3/attachment.htm
[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 phonon DOS according to your attachment. Is that right? Can you give me some more hints on how to make this subroutine? Thanks! NiuLi - ??-3.5G???20M?? -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070127/bd2a52fd/attachment.htm
[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 HTML attachment was scrubbed... URL: /pipermail/attachments/20070117/ff0cb9cf/attachment.htm
[Pw_forum] projected phonon DOS
Dear PWSCF user, I can calculate the total phonon DOS and now I want to calculate projected phonon DOS with tetrahedra (associated with specific atom or vibrational mode in the unit cell). I searched the pw_forum archive but did not find anything useful. The projwfc.x program can be 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 Harbin institute of technology, China - Mp3???-??? -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070113/60db74d6/attachment.htm
