[Pw_forum] Error in routine sym_rho_init_shell "lone vector" with fixed FFT dimension

[Thomas Gruber]

I attached 2 inputs files. One with smaller volume works and one with 
greater volume with the corresponding *.out file, which works not. Since 
I have already done phonon calculations for 5 different volumes, I don't 
want to change the FFT dimension. I fixed it to 48 48 200 and the not 
fixed FFT dimension would be 50 50 200.
Any suggestions?

Regards,

Thomas Gruber

On 02/06/2014 12:00 PM, pw_forum-request at pwscf.org wrote:
> Message: 11
> Date: Wed, 05 Feb 2014 19:45:00 +0100
> From: Paolo Giannozzi<paolo.giannozzi at uniud.it>
> Subject: Re: [Pw_forum] Error in routine sym_rho_init_shell "lone
> 	vector" with fixed FFT dimension
> To: PWSCF Forum<pw_forum at pwscf.org>
> Message-ID:<1391625900.28572.9.camel at pania.fastwebnet.it>
> Content-Type: text/plain; charset="UTF-8"
>
> Very strange. The error signals a failure in the algorithm
> that finds shells of G-vectors that transform into each other
> under symmetry operations. It might however be due to too small
> FFT dimensions, maybe. It is hard to figure out what happens
> without an input file.
>
> P.
>
> On Wed, 2014-02-05 at 15:49 +0100, Thomas Gruber wrote:
>> >  Dear all,
>> >  
>> >  I try to determine the heat capacity at constant pressure and calculate
>> >  the phonon DOS at different volumes. Since I get jumps in free energy
>> >  when the FFT dimension change, I fix it to the one from the starting
>> >  volume. But for on of my systems everything works fine up to 4%
>> >  isotropic increase of the cell axis and at 5%  I get the following error
>> >  in the starting scf calculation:
>> >     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >         Error in routine sym_rho_init_shell (2):
>> >         lone vector
>> >     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >  This error does not show up, when I do not fix the FFT dimension.
>> >  Without fixing the FFT dimension the FFT dimension is different to the
>> >  one I choose.
>> >  Is there a way to keep my fixed FFT dimension and get rid of this error?
>> >  
>> >  Thanks in advise.
>> >  
> -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, 
> via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax 
> +39-0432-558222


-- 
TU Bergakademie Freiberg

Dipl. Chem. Thomas Gruber
Institut für Theoretische Physik
Leipziger Str. 23 / OG. 14
D-09599 Freiberg

Tel: +49 3731 39-2006
Email: thomas.gruber at physik.tu-freiberg.de
Webseite: tu-freiberg.de

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