[Pw_forum] something strange with my nscf and projwfc calculations

[vega lew]

Dear Paolo Giannozzi,

Thank you for your reply
But Why the cholesky decomposition problem of the nscf calculation occurred using 2X2X1 K point mesh
instead of gamma? Have you test it my input file with 2X2X1 mesh?
How could I get rid of it?

vega

Vega Lew
PH.D Candidate in Chemical Engineering

State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China

> From: giannozz at democritos.it
> Date: Thu, 17 Jul 2008 21:23:42 +0200
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] something strange with my nscf and projwfc	calculations
> 
> 
> On Jul 17, 2008, at 19:11 , vega lew wrote:
> 
> >      Band Structure Calculation
> >      Davidson diagonalization with overlap
> >      WARNING:    14 eigenvalues not converged
> 
> http://www.democritos.it/pipermail/pw_forum/2007-November/007832.html
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
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