[Pw_forum] possible filename inconsistency between ph.x and q2r.x ????

[Giovanni Cantele]

Dear Lorenzo,

thanks for your answer. This workaround works, but a little correction is needed in PHonon/PH/io_dyn_mat.f90

CALL iotk_open_read( iunout, FILE = TRIM( fildyn ) // '.xml', &
HAS TO BE REPLACED WITH
CALL iotk_open_read( iunout, FILE = TRIM( fildyn ), &

because fildyn passed to read_dyn_mat_param subroutine ALREDy has xml extension. Without it q2r.x complains
with error
¸ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_dyn_mat_param (1):
     error opening the dyn mat file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
even though the dye file is there.

I don’t know if this modification breaks other executables (e.g. ph.x) using the same subroutine, though.

Giovanni


PS Is there not way to skip this xml machinery, forced only in the non collinear case?

> On 28 Mar 2017, at 16:16, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> wrote:
> 
> On Tuesday, March 28, 2017 4:02:58 PM CEST Giovanni Cantele wrote:
>> Hi all,
>> 
>> I’m trying a phonon calculation in non collinear case, when as specified in
>> q2r.f90 header dynamical matrix files are written in xml format.
> 
> Dear giovanni, you can always (and in this case must) specify the list of file 
> by hand, you can make an input for q2r like this:
> 
> &input
>  fildyn="bogus.xml" ! <- this triggers the xml machinery
> ...
> /
> nqx nqy nqz
> nqirr
> NAME.dyn.1
> NAME.dyn.2
> ..
> NAME.dyn.nqirr
> 
> As "fildyn" you specify any bogus string ending with ".xml", this file must not 
> exist. 
> 
> Then, after the namelist, you specify the size of the grid (nqx nqy nqz), then 
> the number of q-points (or the number of dyn* files) then you list all the 
> files, without the ".xml" postfix.
> 
> Personally, I do not see the point of the xml dyn mat files, as they contain no 
> more information than the usual ones, maybe in some exotic case they are 
> necessary. At least with this workaround you should able to use them. 
> 
> hth
> 
> -- 
> Dr. Lorenzo Paulatto 
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
> 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

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