[Q-e-developers] dv_of_drho optional arguments

[Lorenzo Paulatto]

Dear Sanjaya,
1. please use the pw_forum mailing list <http://pwscf.org/mailman/listinfo/
pw_forum> when asking for help, this is a developer mailing list. 

2. when writing to a mailing list please use a meaningful subject for your 
email, answering to an unrelated email is not a good idea

3. check the "PW/examples" directory in the QE distribution, as well as online 
lectures at <http://www.quantum-espresso.org/tutorials/>

HTH, Lorenzo


On Monday, 23 May 2016 09:33:57 CEST Sanjaya Brahma wrote:
> 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
> > 
> > 
> > _______________________________________________
> > Q-e-developers mailing list
> > Q-e-developers at qe-forge.org
> > http://qe-forge.org/mailman/listinfo/q-e-developers


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
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