[Pw_forum] graphene band structure graph

[Elie Moujaes]

Thanks very much for thre clarification. It did really help and I got all results and graphs as expected.

 

Regards.
 


From: giovanni.cantele at na.infn.it
Date: Thu, 4 Mar 2010 10:44:46 +0100
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] graphene band structure graph




On Mar 3, 2010, at 9:04 PM, Elie Moujaes wrote:

Dear all, 
I got the band structure of graphene and I guess it is correct..I am not sure though why there are places with no points! You will find attached the input file and the ps file.
Regards 
Elie



What you look on the plot exactly corresponds to what you wrote in your input:


- the first two "places with no point" correspond to the points:

0.39 0.39 0.00  0.10
0.40 0.30 0.00  0.10

0.41 0.41 0.00  0.10
it is evident the "misprint" (0.30 instead if 0.40)


- the third "place with no point" corresponds to:

0.50 0.50 0.00  0.10
0.50 0.00 0.00  0.10where you "jump" from 1/2 1/2 0 to 1/2 0 0


What bands.x does is to convert YOUR k-point list in such a way that
x[i+1] = x[i] + | k[i+1] - k[i] |
where x is the abscissa on the band structure plot whereas k[i] is the i-th k-point vector, and |...| indicates the modulus. So if there are "unwanted" jumps in your
list, this will result in points that look "unexpectedly" far from each other.


So, there are not "places with no points". The code is at the moment quite robust in doing exactly what the user asks, I guess that there are ongoing developers' efforts
in designing it to do what the user wants!!!!!!!!   ;-)


Hope this helps,


    Giovanni


--


Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: giovanni.cantele at cnr.it
              giovanni.cantele at na.infn.it
Web: http://people.na.infn.it/~cantele
Research Group: http://www.nanomat.unina.it
Skype contact: giocan74
 		 	   		  
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