[Pw_forum] Questions on phonon calculation of MgB2

[Paolo Giannozzi]

On Monday 11 July 2005 03:12, 张 洪彬 wrote:
> [...] after I have do phonon calculation on an automatic generated
> 6*6*6 MP k-points and try to use q2r.x to get the dynamic matrix, 
> the program give me the error info like below: [...]
> q point not allowed

beware truncation errors: when you write k-points in input data,
use at least 6 significant figures. The code may not be able to
figure out that 0.28867 is actually sqrt(3)/6.

Paolo

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