[Pw_forum] ERROR IN PHONON CALCULATION.

[Paolo Giannozzi]

On Tuesday 08 March 2005 04:21, Alcantara Ortigoza, Marisol wrote:

> at the end, it still showed the warning : 
> " WARNING:     1 eigenvalues not converged "

it is usually irrelevant

> I was using mixing beta = 0.1

non-svcf calculations do not use mixing

> So, I started - again - from the very beginning but this time I changed
> the diagonalization method to 'conjugated-gradient' for the
> non-self-consistent calculation and no problem about convergency showed
> up at the end of the band-structure calculation (I did not care about
> forces because of what you said). Anyway, now it is running OK.

so there was an error - not a warning: an error - in the run with
Davidson diagonalization

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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