[Pw_forum] cell(dm)

Abolore Musari abmus007 at gmail.com
Mon Apr 25 23:54:46 CEST 2011

Dear Sir,
I am really glad for the assistance u have rendered so far in fact i has
been really helpful, Thanks a lot
I am having another problem as regard (k-point)
I am working on monoclinic system, and am using xcrysden to get my k-point
and my question is how do I know the special points (k-points) to select
from the Brillion zone in the xcrysden k path selection?

Thanks in anticipation of your favourable assistance

Musari Abolore
Dept Of Physics
University of Agriculture, Abeokuta

On Mon, Apr 25, 2011 at 3:58 AM, Emine Kucukbenli <kucukben at sissa.it> wrote:

> Dear Abolore,
> Sorry I couldnt  understand your first question.Please rephrase it.
> For the second one:
> During the vc-relax run, at each step towards convergence, new cell
> parameters are written on the output. Look for CELL_PARAMETERS (a 3x3
> matrix) values.The final one should be the relaxed one. (Please verify
> this before progressing further, check stress, pressure )
> You may want to examine the VCSexample directory and examples therein,
> before dong anything , actually. (It is different than example03,
> which you have been dong similar calculations till now, in which only
> the atomic positions are relaxed)
> best,
> emine kucukbenli, phd student, sissa, it
> Quoting Abolore Musari <abmus007 at gmail.com>:
> > Dear sir, am glad for the info thanks, but first if my celldm(4) =
> > -0.7724 Sir is d -ve sign allowed note that i got this from cos(ab)
> > where a and b r in bohr, secondly hw do l locate my answer? afta d vc
> > relax cos ve done it using example03 of the expresso. THANKS
> >
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