[QE-users] raman calculate

hello everyone Here, i calculate the raman activities by using qe, and i got the results as following: IR activities are in (D/A)^2/amu units Raman activities are in A^4/amu units multiply Raman by 0.018162 for Clausius-Mossotti correction # mode [cm-1][THz] IR

Re: [QE-users] Invalid MIT-MAGIC-COOKIE-1 key

On Tue, Apr 20, 2021 at 1:25 AM Tarek Hammad wrote: in fact, I commented the line containing the path to outdir with # sign > you cannot use # to comment out lines in a namelist. You can use it in the cards, or you can use "!" as in Fortran. It is explained at the beginning of the input data

Re: [QE-users] Invalid MIT-MAGIC-COOKIE-1 key

Dear Lorenzo Thanks a lot for your kind reply. However, concerning the incomplete details : in fact, I commented the line containing the path to outdir with # sign and saved the in file then I execute the QE. Nevertheless, I this time removed the line and execute QE and all is ok with no

Re: [QE-users] Invalid MIT-MAGIC-COOKIE-1 key

> > 1- after running qe from terminal I have got this message " Invalid > MIT-MAGIC-COOKIE-1 key ". > This has nothing to do with Quantum-espresso, just google it and you'll find how to fix it. Or just ignore it. > 2- Should I mention in the input file the path to the outdir ??? You should

[QE-users] Invalid MIT-MAGIC-COOKIE-1 key

Dear QE users and developers I have two questions: 1- after running qe from terminal I have got this message " Invalid MIT-MAGIC-COOKIE-1 key ". What is wrong?? thought I have the output file but I would like to know the source of this message 2-  Should I mention in the input

Re: [QE-users] ph.x and GPU architectures

Sadly, not yet. SB > On 19 Apr 2021, at 17:40, Antonio Crepaldi > wrote: > > Dear QE developers, > > I would like to ask if ph.x is available for GPU-accelerated architectures > and whether it can be compiled as pw.x > Thank you very much for your attention! > Best regards, > > Antonio

[QE-users] ph.x and GPU architectures

Dear QE developers, I would like to ask if ph.x is available for GPU-accelerated architectures and whether it can be compiled as pw.x Thank you very much for your attention! Best regards, Antonio Crepaldi -- Università di Bari - Aldo Moro ___ Quantum

Re: [QE-users] Projected Band structure

Dear Mayuri, notice the option:   kresolveddos=.true.   in projwfc calculations. Then, for example, the DOS files have an additional column with the k-point index: # ik    E (eV)  ldosup(E)  ldosdw(E) pdosup(E)  pdosdw(E)     1    4.247  0.000E+00  0.000E+00  0.000E+00  0.000E+00    1   

Re: [QE-users] Re?? Re?? Error happens after setting max_seconds in turbo_davidson.x

Dear Weijie, For me it works using QE6.7. Please see the files here: https://drive.google.com/drive/folders/1U-SIOw1UHtidryhb1cJeYsgurkm2YPFM?usp=sharing Check that you have enough disc space. Try on a different cluster. Do not mix versions of QE. HTH Iurii -- Dr. Iurii TIMROV Senior