[Pw_forum] how to determine the symmetry of a given phonon mode in quantum espresso

Hi, I am graduate student at Clemson university, currently working with Quantum Espresso. I would like to know how to determine the symmetry of a given phonon mode in quantum espresso. Mihiri Hewa Bosthanthirige, PhD Candidate Department of Physics & Astronomy Clemson University.

Re: [Pw_forum] parallel installation comments

Hi, Great, thanks. Here is a correction for item 3 on building with -mkl (i forgot to include LAPACK_LIBS): ./configure BLAS_LIBS='-mkl=cluster' LAPACK_LIBS='-mkl=cluster' SCALAPACK_LIBS='-mkl=cluster' scott On Thu, May 04, 2017 at 09:53:47AM +0200, Paolo Giannozzi wrote: > Thank you. Your

[Pw_forum] Gipaw - Magnetic susceptibility

Dear QE users and Developers, I'm working with NMR calculations in Gipaw. Recently I did some shielding calculations and I have some questions regarding the magnetic susceptibility. The article from developers Mauri et al (*PRL 77, 26, 1996*) explain that the shielding of a bulk of a periodic

Re: [Pw_forum] DOS

Dear User Look into the post-processing examples... /path-to-espresso/Examples/PP/README HTH Giuseppe P.S. Please sign the posts to this forum with name and scientific affiliation. On Friday, May 12, 2017 04:24:11 PM Shishir Timilsena wrote: > i am new to Quantum Espresso. > can anyone help to

[Pw_forum] DOS

i am new to Quantum Espresso. can anyone help to find DOS, i have scf.in file for graphene ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Error during DFT+U calculation using pw.x

Dear Sai, try to double-check the changes you did in those routines. If they were consistent with what it was already in there it should work. Of course you need to recompile the code after updating the routines. Best, Matteo On Fri, May 12, 2017 at 11:54 AM, Sai Phani

[Pw_forum] Error during DFT+U calculation using pw.x

Dear all, I am trying to perform DFT+U calculation for pure lithium ion but the calculation is getting stopped within few seconds after the submission with the following error message in the CRASH file, %% task #

[Pw_forum] 答复: How to get band structure with hse correction in pwscf?

Dear Giuseppe, Thank you very much for your kindly suggestion. Does HSE band structure calculation take a very long time? Thanks. Clarence 发件人: pw_forum-boun...@pwscf.org 代表 Giuseppe Mattioli

Re: [Pw_forum] How to get band structure with hse correction in pwscf?

Dear Clarence You can only perform scf calculations with EXX, so you must find a workaround. Let us suppose that your calculation is converged with this mesh K_POINTS {automatic} 8, 8, 8, 0, 0, 0 In the pw output you find the K_POINTS {tpiba} trasformation of your automatic mesh, that is