[Pw_forum] dynmat.x

Eyvaz Isaev eyvaz_isaev at yahoo.com
Sat Dec 27 14:14:43 CET 2008

Hi Adam, 

Most likely, you mean matdyn.x, but not dynmat.x.

If you mean a message like "TO-LO splitting at q=0 will be absent!"
then you should note that there is a message about missing of Z_star (Born effective charge) that really makes TO_LO calculations impossible.
But this is the case for a metallic system, not semiconducting or insulating. 
Simply the program tells you have no Z_star (as you have a metallic system), and TO-LO calculations are omitted.

If you have a metallic system this message is harmless. 


Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

--- On Sat, 12/27/08, Adam Jacobsson <adams_mejl at hotmail.com> wrote:

> From: Adam Jacobsson <adams_mejl at hotmail.com>
> Subject: Re: [Pw_forum] dynmat.x
> To: pw_forum at pwscf.org
> Date: Saturday, December 27, 2008, 2:40 AM
> Hi again!
> My first thought was that the program wanted the direction
> from where to approach the gamma point as a limit. Is that
> the case?
> Best Regards,
> Adam  
> From: adams_mejl at hotmail.comTo: pw_forum at pwscf.orgDate:
> Sat, 27 Dec 2008 00:31:46 +0100Subject: [Pw_forum] dynmat.x
> Hi! I have a small trouble with the dynmat.x program. When
> I try to run the program for the gamma point it complains
> that I have not supplied a direction for q and that the
> TO-LO splitting therefore not will be available. ' I
> thought that setting the setting q(i)=0 for i = 1,2,3 was to
> supply a direction for q?  Best Regards,Adam JAcobsson 
> Beställ bläck före 19 för leverans nästa vardag
> inkClub
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