[Pw_forum] calculating the cell parameters in crystals

[Giovanni Cantele]

> Is there a way (maybe a free software or program) to get celldim (i)
> (i=1,...6) before giving it as an input in the calculations?
> Regards
> Elie Moujaes
> University of Nottingham
> NG7 2RD
> UK

I don't know. But if you know your Bravais lattice parameters (a,b,c and
the three angles) it should be not that difficult to get the celldm's
using the definitions you find in Doc/INPUT_PW.txt
However, also consider that, unless you are using very old versions of QE,
you DO NOT need to use the celldm(1:6) array. It is a possibility, but
another one is to specify directly, a, b, c, cosAB, cosAC and cosBC (have
a look at the same file).

Giovanni

-- 
Giovanni Cantele, PhD
CNR-SPIN and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910 - Fax:   +39 081 676346
Skype contact: giocan74

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