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
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
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
>
> 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
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
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
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
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
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