<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Paolo<div class=""><br class=""></div><div class="">This is an 8-month (partial time) work. May be Giuliana can commit, if allowed</div><div class=""><br class=""></div><div class="">Best regards</div><div class="">Nathalie</div><div class=""><br class=""></div><div class=""><div class=""><div><blockquote type="cite" class=""><div class="">Le 10 avr. 2017 à 16:41, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><div class="">If nobody has any better idea, I'll commit reset_grid modified as in<br class="">the message below<br class=""><br class="">Paolo<br class=""><br class="">On Fri, Apr 7, 2017 at 10:07 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:<br class=""><blockquote type="cite" class="">Thank you Giuliana. While waiting for better solutions, the best way<br class="">to communicate problems and proposed solutions is via the<br class="">q-e-developers mailing list (CC:).<br class=""><br class="">It is likely sufficient to modify the function reset_grid as follows:<br class=""><br class=""> reset_grid = (nk1_*nk2_*nk3_ > 0)<br class=""> IF ( .NOT. reset_grid ) RETURN<br class=""> nk1 = nk1_<br class=""> nk2 = nk2_<br class=""> nk3 = nk3_<br class=""> k1 = k1_<br class=""> k2 = k2_<br class=""> k3 = k3_<br class=""><br class="">but given the complexity of linear-response codes I cannot rule out<br class="">unexpected side effects<br class=""><br class="">Paolo<br class=""><br class=""><br class="">On Fri, Apr 7, 2017 at 7:38 PM, Giuliana Barbarino<br class=""><<a href="mailto:giuliana.barbarino@polytechnique.edu" class="">giuliana.barbarino@polytechnique.edu</a>> wrote:<br class=""><blockquote type="cite" class="">Dear Paolo Giannozzi,<br class="">I am Giuliana Barbarino and I am a Postdoc at the Laboratoire des Solides<br class="">Irradies in Ecole Polytechnique. My supervisor is Nathalie Vast and I work<br class="">with Jelena Sjakste on a project about electron-phonon coupling. Nathalie<br class="">suggested me to write to you because I found a problem on PH code. It<br class="">regards the possibility to reset a new grid of k-points inside Phonon.<br class=""><br class="">If the self consistent calculation is performed with an automatically<br class="">generated Monkhorst-Pack grid (nk1,nk2,nk3) and with the grid offset<br class="">k1=1,k2=1,k3=1 and in the phonon input it is specified a new k-points grid<br class="">to run the pw non-self consistent calculation without offset<br class="">k1=0,k2=0,k3=0, the phonon code doesn't change the grid and it performs<br class="">anyway the calculation with (nk1,nk2,nk3,1,1,1).<br class="">This also if any k1,k2,k3 is specified by input, even if the default<br class="">values of k1,k2,k3 variables should be 0.<br class=""><br class="">The reset_grid function, called in phq_readin and defined in the<br class="">subroutine start_k of PW code, resets the automatic grid to new values<br class="">only if these are > 0. The (nk1,nk2,nk3,k1,k2,k2) defined in start_k are<br class="">then used to setup the non-self consistent calculation.<br class=""><br class="">This bug is not important in the case of a simple phonon calculations but<br class="">it affects my results in the case of electron-phonon calculation by using<br class="">Wannier functions.<br class=""><br class="">I would like to ask you a suggestion about how I should proceed to<br class="">communicate the corrections I have done to fix it.<br class=""><br class="">thank you for your help,<br class="">Best regards<br class=""><br class=""><br class=""><br class=""><br class="">Giuliana Barbarino<br class="">Laboratoire des Solides Irradies<br class="">Ecole Polytechnique<br class="">Route de Saclay<br class="">91128 Palaiseau<br class="">Phone: +33 1 69 33 45 15<br class=""><br class=""></blockquote><br class=""><br class=""><br class="">--<br class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""></blockquote><br class=""><br class=""><br class="">-- <br class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""></div></div></blockquote></div><br class=""><div class="">
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color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-position: normal; font-variant-caps: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-position: normal; font-variant-caps: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-position: normal; font-variant-caps: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><div class="">Nathalie VAST</div><div class=""><div class="">Senior researcher</div><div class="">Member of the Editorial Board of Physical Review B <br class=""><br class=""></div><div class="">Laboratoire des Solides Irradies</div><div class="">Ecole Polytechnique</div><div class="">F-91128 Palaiseau</div></div></span></span></div></span></div></span></div></span>Phone: +33 1 69 33 45 51<span class="Apple-style-span" style="border-collapse: separate; 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