[Pw_forum] Pw_forum Digest, Vol 82, Issue 12

[Tommaso Francese]

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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> Today's Topics:
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>   1. kpdos image (Tommaso Francese)
>   2. Re: kpdos image (Giovanni Cantele)
>   3. 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
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> 
> 
> 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
> 
> 
> 
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> End of Pw_forum Digest, Vol 82, Issue 12
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