[Pw_forum] pw.x

[Stefano Baroni]

convert from Bohr radii to Angstroms? (just guessing ...) - SB

On Sep 20, 2012, at 11:45 AM, Sakhrawi Taoufek wrote:

> I made ​​a pw.x calculation for the compound FeRh to estimate the value of a, the problem is that I always find a value that doubles the expected value
> Do you have any idea what to do
> thank you
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

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