Thanks a lot Giovanni!!! Tommaso Il giorno 12/mag/2014, alle ore 12:00, pw_forum-request at pwscf.org ha scritto:
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Re: Pw_forum Digest, Vol 82, Issue 8 (Thomas Gruber) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 12 May 2014 11:14:14 +0200 > From: Tommaso Francese <neutrinofrancese at gmail.com> > Subject: [Pw_forum] kpdos image > To: pw_forum at pwscf.org > Message-ID: <ACD364D1-7E9F-4643-837D-7F3A3B8F885E at gmail.com> > Content-Type: text/plain; charset=iso-8859-1 > > Hi all QE users!!! > My question is about example02 in PP directory. How the Ni bands images named > kpdos_up/dw.png have been generated? with which code? Can someone help me? > Thanks a lot!!! > Tommaso Francese, > Universit? C? Foscari di Venezia > > > ------------------------------ > > Message: 2 > Date: Mon, 12 May 2014 11:46:05 +0200 > From: Giovanni Cantele <giovanni.cantele at spin.cnr.it> > Subject: Re: [Pw_forum] kpdos image > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <ED9EAB6D-4CEB-4CC0-A4D2-CCFF713461A6 at spin.cnr.it> > Content-Type: text/plain; charset=iso-8859-1 > > > On 12 May 2014, at 11:14, Tommaso Francese <neutrinofrancese at gmail.com> > wrote: > >> Hi all QE users!!! >> My question is about example02 in PP directory. How the Ni bands images >> named kpdos_up/dw.png have been generated? with which code? Can someone help >> me? >> Thanks a lot!!! >> Tommaso Francese, >> Universit? C? Foscari di Venezia >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > Hi Tommaso, > > I think kpdos_dw,png is the result of the gnuplot script included in > run_example > > Giovanni > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: giovanni.cantele at spin.cnr.it > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > > > > ------------------------------ > > Message: 3 > Date: Mon, 12 May 2014 11:57:11 +0200 > From: Thomas Gruber <thomas.gruber at physik.tu-freiberg.de> > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 82, Issue 8 > To: pw_forum at pwscf.org > Message-ID: <53709AF7.80404 at physik.tu-freiberg.de> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Giovanni, > > Thanks for the answer. I will give it a try, if you could send me the > code. I have problem with Bader analysis in one of my systems, because > it does not cut through the bond of 2 specific atoms, but rather through > the center of the atoms. A core charge should help. > > Regards, > > Thomas Gruber > > On 05/08/2014 12:00 PM, pw_forum-request at pwscf.org wrote: >> Message: 4 >> Date: Wed, 7 May 2014 16:24:25 +0200 (CEST) >> From: Giovanni La Penna<glapenna at iccom.cnr.it> >> Subject: Re: [Pw_forum] all electron charge density cube file for >> bader analysis >> To: PWSCF Forum<pw_forum at pwscf.org> >> Message-ID:<alpine.LNX.2.00.1405061432020.3336 at biurca.iccom> >> Content-Type: text/plain; charset="iso-8859-15" >> >> >> Thomas, >> >> In the past, I filled a small set of cubes within >> the cores in the valence charge density CUBE >> file made by PP, with the contribution of >> Slater effective core states: >> >> http://dx.doi.org/10.1007/s00214-011-0955-3 >> >> But I am sure that now there are much >> more elegant solutions. At that time all >> the PAW stuff was not working properly through >> PP. >> I am quite confident that a uniform spreading >> of the core charge within the same cubes would >> have the same effect within the numerical >> errors of the later charge analysis performed >> in direct space. Maybe, even a single-point >> addition in the cube to which the nucleus >> belongs would give the same result. >> I can send you the barbarian code, if you >> want. >> >> Regards, >> >> Giovanni La Penna >> >> National research council of Italy (CNR) >> Institute for chemistry of organometallic compounds (ICCOM) >> Sesto Fiorentino (Firenze), Italy >> tel.: +39 0555225264 / skype: giovannilapenna > > > -- > TU Bergakademie Freiberg > > Dipl. Chem. Thomas Gruber > Institut f?r Theoretische Physik > Leipziger Str. 23 / OG. 14 > D-09599 Freiberg > > Tel: +49 3731 39-2006 > Email: thomas.gruber at physik.tu-freiberg.de > Webseite: tu-freiberg.de > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 82, Issue 12 > ****************************************
