[Q-e-developers] dv_of_drho optional arguments

[Sanjaya Brahma]

Dear Sir/Madam

I am "Sanjaya Brahma" trying to use Quantum ESPRESSO (QE) recently. I am
working in experimental materials science and I have almost no idea about
how to install and use this valuable software. However, I have a keen
interest to learn this software for my future research and to enhance the
quality of research.

 I am using windows to run QE. I have downloaded almost all softwares and
the supporting softwares for QE.

1. CYGWIN, CMAKE, MING GW are sucessfully installed
2. BLAS, LAPPACK, FFTW are downloaded
3. QE downloaded and installed.
4. Path is defined and environmental variables are set.

However, I don't understand where to start. When I give a command as "pw"
in cmd or in CYGWIN COMMAND prompt, then it says "serial version
waiting for input"

I have no idea what to do next. How can I start simple calculations in the
beginning.

Please guide me.

Thank you
Sanjaya Brahma



On Sat, May 21, 2016 at 9:44 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> On Fri, May 20, 2016 at 3:05 PM, Timrov Iurii <iurii.timrov at epfl.ch>
> wrote:
>
>> Dear Paolo and Lorenzo,
>>
>> Finally I did a PHonon test on BG/Q of the latest SVN version of QE. It
>> works fine, no problems with dv_of_drho.
>>
>> Best regards,
>>
>> Iurii
>>
> Good!
>
> Since we are talking about LR codes: I have almost completed the first
> part of the re-organization of indices "igk" in PW/ and PP/, which consists
> in:
> - removing indices igk(i) from all Gamma-specific  (i.e. executed only for
> k=0) routines (assuming of course igk(i)=i otherwise)
> - replacing indices igk(i) (module wvfct) with igk_k(i,ik) (from module
> klist), where ik is the index of k-point, with the following exception:
> h_psi and routines called in h_psi (vloc_psi, vexx) still use igk, which
> must be set to the appropriate value in the calling do-loop over k-points
> AND ONLY THERE.
> - indices igk_k are computed at startup, or when wavefunctions are read.
> They are always stored in memory and should never be recomputed.
> Moreover:
> - all occurrences of "g2kin" are deleted or moved to a local variable,
> EXCEPT when it is used by h_psi and called routines.
>
> The original reason for this was to delete I/O of indices, but then I
> realized that there was an absurd number of read/write/recompute everywhere
> in QE and a lot of confusion with global variables that were not global at
> all. The reason why I haven't extended it to h_psi is that h_psi might be
> used by the phonon code with indices for k+q+G instead of k+G so it is
> preferrable to think a little bit more before acting.
>
> IMPORTANT NOTE: I cannot rule out the possibility of collateral damage to
> some postprocessing codes, notably pw2wannier, pw2gw, pw2bgw, pw_export.
>
> Anyway: I plan to do the same as above to the phonon code soon. Everybody
> is invited to take notice and to behave accordingly.
>
> Paolo
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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>
>


-- 
Dr. Sanjaya Brahma
Post Doctoral Fellow
Department of Physics
National Cheng Kung University
Tainan-701, Taiwan
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