[Pw_forum] cholesky decomposition

[Axel Kohlmeyer]

On Tue, 2009-07-07 at 16:40 +0100, Dimpy Sharma wrote:
> 
> Hi Quantum espresso user,
> 
> I have tried to run a calculation on a sytem using fractional
> coordinates of the system, however I ahve found that while suing
> fractioanl coordinates the itreations are not finished and in the erro
> it is showing problem in computing in cholesky decomposition. However
> while using atomic coordiantes, I can successfullt get my output, can
> anybody please help me .

dimpy,

please remember that Q-E - like most computational software -
strictly follows the GI-GO paradigm. internally, there is no 
difference between alat, angstrom, bohr, or fractional coordinates. 
so if an input works in one case, but not in another, _you_
must have made an error in your input.

cheers,
   axel.

p.s.: before you ask: GI-GO = garbage in, garbage out.

> 
> Thanks
> 
> Dimpy
> 
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.