[Pw_forum] how to calculate phonon spectra with q2r.x for ibrav=0

[Axel Kohlmeyer]

On Fri, 30 Nov 2007, Guoying Gao wrote:

GG> Dear everyone,

dear gao,

GG>       I have calculated the phonon frequencies of special q points
GG> through defining ibrav=0, however, when I interpolate the force
GG> constants for the phonon spectra with q2r.x, it outputs nothing in
GG> q2r.out file. I am using Quantum-espresso-2.1.5 version. This

without looking at your problem, please note that the current 
release of quantum espresso is version 3.2.3 and 2.1.5 is over
two years old. given the pace of development in quantum espresso
and the amounts of improvements that have been put into the code
since, i would not expect anybody to be interested in fixing a 
problem with a now obsolete version of the code (if your problem
has not already been fixed).

GG> ciumstance only happens for ibrav=0, not for others. So  does anyone
GG> kown the reason for the circumstance of ibrav=0, and how to deal with
GG> this case? Any suggestions will be appreciated.

two suggestions: 1) try the current version of QE, 
                 2) you could translate your system 
                    so that it matches ibrav=14 or any 
                    other appropriate bravais lattice.

cheers,
    axel.


GG>      Thanks in advance.
GG> 
GG> Gao
GG> _______________________________________________
GG> Pw_forum mailing list
GG> Pw_forum at pwscf.org
GG> http://www.democritos.it/mailman/listinfo/pw_forum
GG> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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