[Pw_forum] cell(dm)

[Emine Kucukbenli]

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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