[Pw_forum] about kind of ibrav, cell parameters and thermo_pw.

[Paolo Giannozzi]

On Sun, 2014-06-29 at 02:43 +0300, Mutlu COLAKOGULLARI wrote:

> QUESTION:
> How can I transform the above cell parameters to the correct kind of 
> ibrav type and celldm(1,...,6)?

some time ago I wrote two routines (attached) that convert between
different ways of specifying lattices. Not extensively tested, may
not suit your needs etc. A smarter thing to do, however, is to modify 
the thermo_pw code in such a way that it accepts all QE specifications
of the lattice. It should be rather simple, since internally QE only
uses the primitive lattice vectors and the corresponding reciprocal
lattice vectors (in units of the lattice parameter "a" and of 2pi/a 
respectively)

P.

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: abc2celldm.f90
Type: text/x-fortran
Size: 4797 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140629/b037ac4f/attachment.bin>