[Pw_forum] Pw_forum Digest, Vol 69, Issue 20

[Lorenzo Paulatto]

On 20 March 2013 12:32, Aaditya Manjanath <aadipotter at gmail.com> wrote:
> Dear Dr. Paulatto,
> This had worked for the older versions of QE (4.3 series). In the case of v
> 5.0.2, it doesn't write the drho files at all, even after specifying them in
> the ph and d3 input files.

The behavior of phonon did not really change between qe 4.3 and 5.0.
Phonon 4.3 used to write a file fildrho (i.e. whatever you set fildrho
to) in the execution directory, this is an ascii file that contains
only zeroes. The actual "fildrho" file is written in binary form, and
is actually called prefix.fildrho (where prefix is the prefix you set
in input).

 In the special case of q being specified by hand (i.e. ldisp=.false.)
and being Gamma, the file will be in outdir, otherwise in outdir/_ph0.
Thanks to this quirk you could use the same name for both files, but
the probability of doing the wrong thing was quite high.

Now, the stupid ascii file is not written any more, which made you
think that the fildrho is not written, and the binary file is always
written in the same place (outdir/_ph0). So, please, just believe me:
use different names for the two files and everything will work.

best regards




-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05