Re: [Wien] Inconsistency in kgen

[balabi via Wien]

Dear Prof. Peter Blaha,


I hope this message finds you well.


I wanted to express my gratitude for your prompt reply. I truly appreciate the 
time and effort you have taken to assist me with my query.


However, I apologize for any misunderstanding. While I do have a grasp of the 
concepts surrounding internal and Cartesian coordinates as mentioned in your 
previous email, the mention of the "common denominator" is new to me.


Would it be possible for you to provide me with the formula for transitioning 
from casename.klist to the internal coordinates within the first reciprocal 
unit cell, as I had mentioned in my previous correspondence? This information 
would greatly aid in clarifying my understanding, particularly in relation to 
the following k points:

22     2      2     2    
4   1.0
and
64     6      6     6    
4   1.0
Knowing their corresponding internal coordinates would be immensely helpful in 
resolving any confusion I may have.


Once again, I sincerely appreciate your assistance with this matter.


Thank you very much for your time and consideration.



best regards





 
------------------ Original ------------------
From: "A Mailing list for WIEN2k users" <peter.bl...@tuwien.ac.at&gt;;
Date: Fri, Mar 22, 2024 03:17 PM
To: "wien"<wien@zeus.theochem.tuwien.ac.at&gt;;
Subject: Re: [Wien] Inconsistency in kgen





Come on !

You can specify coordinates in absolute units, or in fractions of the 
(reciprocal) lattice vectors.

E.g. an atom position can be given as (3.123,2.332,1.966) in units of 
Ang; or as (0.5,0.5,0.5) in units&nbsp; of a,b, and c.

This is exactly what is done in outputkgen.

0.00000&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 
0.25000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
0.22411&nbsp;&nbsp; 0.22411&nbsp;&nbsp; 0.00000
fractions of primitive rec.lattice&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; carthes. 
coord (bohr^-1)

0.25000&nbsp;&nbsp;&nbsp;&nbsp; 0.25000&nbsp;&nbsp;&nbsp;&nbsp; 
0.00000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
2.00000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.00000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
0.00000
fractional carth. 
coord&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; same as 
left, but multiplied by 8 to
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 find a common denominator.
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