[Pw_forum] cell(dm)

[Abolore Musari]

Sir< Thank you very much for the assistance but where am so confused here is
that the cell parameters (a 3x3x3 matrix)? are they the new cell parameters
'a b and c' that am looking for? and if yes which one would be my a b and c
among them
Thanks in anticipation of your favourable reply

Abolore

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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