[Pw_forum] search mode symmetry

Dear, The mode symmetry can be found in the output file when doing the phonon calculation in QE v4.2.1. Take the examples as follows: Mode symmetry, O_h (m-3m) point group: omega( 18 - 20) =160.2 [cm-1] --> T_2u G_25 G_5- omega( 21 - 23) =

[Pw_forum] a literature of the linear response theory

Dear, In Quantum ESPRESSO (QE) project, the codes of PHonon are based on linear response theory. Who can give me a literature of the linear response theory for reference? Thanks very much! Best regards W.Wang Huaibei normal university ___ Pw_forum

[Pw_forum] virtual.x incompatible with UPF version

like basic inputs and explanations on these inputs. (examples in each program directory are good, but more explanation will be extremely helpful) Thanks very much. Best regards Wangwei Lan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] the format of output files

Hello, I want to know whether the format of output files in v5.1.4 and v4.3.2 are the same or not ? If the calculated resultes (phonon calculation) come from the two version of the program (a part of q-points by v4.3.2, and the other q-points by v5.1.4), can we merge the two parts of results and

[Pw_forum] phonon calculation in finite temperature

Dear, Whether the phonon calculation can be run in finite temperature by pwscf program? And how to set the temperature? With best regards and thanks for any reply! W. Wang Huaibei Normal University -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/

[Pw_forum] difference between "vc-md" and "vc-relax"

Dear, In pwscf program, what's the difference between "vc-md" and "vc-relax"? And what's the difference between "md" and "relax"? Thanks for any reply! Best wishes! wangwei Huaibei Normal University -- next part --

[Pw_forum] a2F.dos.1

Dear Eyvaz, Thanks for youe relpy, and I clearly understand the meaning of file named a2F.dos.1 now. But I have?the other two?questions: what is the unit of Eliashberg function a2F? is it /Ry? How to calculate the partial phonon density of states? Thanks for any reply! Best wishes! wangwei

[Pw_forum] a2F.dos.1

? As we can read from header lines, the first column is frequency, the second column is a2F_total, but I do not understand what the last four columns stand for? Thanks for any reply! Best wishes! wangwei Huaibei Normal University

[Pw_forum] how can I plot phonon dispersion and the a2F(omega) vs. omega function curve?

,...,matdyn60? 3. how can I plot phonon dispersion using the file of case.freq? 4. which file can be used to plot a2F(omega) vs. omega function curve and how to plot it? Thanks for any reply! Best wishes! wangwei Huaibei Normal University

[Pw_forum] Virtual crystal approximation?

Dear all, Whether or not the PWSCF package can calculate by??virtual crystal approximation for doped material? Thanks a lot. ? wangwei, Southeast University, P. R. China ___ ? http://card.mail.cn.yahoo.com