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

Thomas Gruber thomas.gruber at physik.tu-freiberg.de
Wed Feb 5 15:49:06 CET 2014

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.

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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