[Pw_forum] Rydberg to KJ/mole

[Tone Kokalj]

On Wed, 2012-03-21 at 14:21 +0100, Guntram Schmidt wrote:
> Hello together,
> 
> I'm sure, this question has been already asked - but lacking a search 
> function for the pw_forum and not having found something using google, 
> I'm urged to ask this question to the list:
> 
> How do I convert the output of pwscf (which is in Ry) to kJ per mole?

?
--

1.0 ry = 
    = 0.5 hartree
    = 1.0 ry
    = 13.605691930242388 eV
    = 1312.7496997450642 kJ/mol
    = 313.75470835207074 kcal/mol
    = 2.17987197e-21 kJ
    = 5.21001904875717e-22 kcal
    = 2.1798719700000002e-11 erg

As a convenience you may use the "unitconv" utility of xcrysden
(attached).

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html
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