[Pw_forum] Re: dynmat.x error 1

[Philip Shemella]

Hi All,
I was having a similar problem as Tiju with dynmat.x for molecular 
systems (i.e. a water molecule).

There seems to be a really simple solution:  In the input file for the 
SCF job it appears that some symmetry must be defined.  For the water 
molecule I now use simple cubic:

  ibrav=1,celldm(1)=20.0

rather than manually defining CELL_PARAMETERS and making it simple cubic 
by writing in the 3x3 matrix.

Hope it helps,  Phil Shemella


p.s.  Thanks to Prof's Baroni, Marzari, Fratesi, and Giannozzi for 
giving great seminars and labs at the Urbana summer school.




> Dear pw users,
> Greetings to all
> The following is the input file I set up for dynmat.x
> 
>      &input
> fildyn='SiCprim.dynG1',
> amass(1)= 28.0855,
> amass(2)=12.000 ,
> asr= 'crystal',
> filout='SiCprim.out',
> filxsf= 'SiCprim.axsf',
> /
> 
> and the dynamical matrix   SiCprim.dynG1  seems to be generated correctly,
> but in the output file I get the following:-
> 
>  Reading Dynamical Matrix from file SiCprim.dynG1
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from latgen : error #         1
>      wrong at for ibrav=0
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> 
> 
> :-
> Everything was running without any ibrav complaint so far, I do'nt know
> why the code is complaing now, please help as soon as possible,
> 
> 
> Thanking you in anticipation
> Regards
> Tiju Thomas
> MS (Engg)
> Theoretical Sciences Unit
> JNCASR, Bangalore, India