[Pw_forum] Re: dynmat.x error 1
Philip Shemella
shemep at rpi.edu
Fri Aug 18 17:08:42 CEST 2006
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
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