[Pw_forum] the unit of charge or spin density (the isovalue)

[Lorenzo Paulatto]

On Dom, 24 Febbraio 2008 1:50 am, ºúÊ÷¾ü Shu-jun Hu wrote:
>
> Dear all,
> Anyone who can tell me the unit of charge or spin density (the isovalue)
> in the
> xsf file?

The integral of the charge density over the unit cell should be the number
of electrons, so its unit have to be 1 electron charge over the volume of
the unit cell. Keep in mind that the unit of length is Angstrom.

Spin polarization is just rho(up)-rho(down).

Please note that xsf is not a format meant to be used for further
postprocessing as the data is written with only 5 significant digits.

Regards, LP

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
+39 040 3787 511
http://people.sissa.it/~paulatto/


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