<div dir="ltr">Dear Sir/Madam<div><br></div><div>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.</div><div><br></div><div> I am using windows to run QE. I have downloaded almost all softwares and the supporting softwares for QE.</div><div><br></div><div>1. CYGWIN, CMAKE, MING GW are sucessfully installed</div><div>2. BLAS, LAPPACK, FFTW are downloaded</div><div>3. QE downloaded and installed.</div><div>4. Path is defined and environmental variables are set.</div><div><br></div><div>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</div><div>waiting for input"</div><div><br></div><div>I have no idea what to do next. How can I start simple calculations in the beginning.</div><div><br></div><div>Please guide me.</div><div><br></div><div>Thank you</div><div>Sanjaya Brahma</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, May 21, 2016 at 9:44 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div>On Fri, May 20, 2016 at 3:05 PM, Timrov Iurii <span dir="ltr"><<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>></span> wrote:<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p>Dear Paolo and Lorenzo,</p>
<p>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.</p>
<p>Best regards,</p>
<p>Iurii<br>
</p></div></blockquote></div>Good!<br><br></div>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:<br></div>- removing indices igk(i) from all Gamma-specific (i.e. executed only for k=0) routines (assuming of course igk(i)=i otherwise)<br>- 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.<br></div><div>- indices igk_k are computed at startup, or when wavefunctions are read. They are always stored in memory and should never be recomputed. <br>Moreover:<br></div><div>- all occurrences of "g2kin" are deleted or moved to a local variable, EXCEPT when it is used by h_psi and called routines.<br></div><div><br></div><div>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.<br><br>IMPORTANT NOTE: I cannot rule out the possibility of collateral damage to some postprocessing codes, notably pw2wannier, pw2gw, pw2bgw, pw_export.<br><br>Anyway: I plan to do the same as above to the phonon code soon. Everybody is invited to take notice and to behave accordingly.<span class="HOEnZb"><font color="#888888"><br><br></font></span></div><span class="HOEnZb"><font color="#888888"><div>Paolo<br></div></font></span></div><span class="HOEnZb"><font color="#888888"><br><div class="gmail_extra">-- <br><div><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, <span>Dip. Scienze Matematiche Informatiche e Fisiche</span>,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br><br></div></div></div></div></div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div style="font-size:12.7272720336914px">Dr. Sanjaya Brahma</div><div style="font-size:12.7272720336914px">Post Doctoral Fellow</div><div style="font-size:12.7272720336914px">Department of Physics</div><div style="font-size:12.7272720336914px">National Cheng Kung University</div><div style="font-size:12.7272720336914px">Tainan-701, Taiwan</div></div></div></div></div></div></div>
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