[xcrysden] primitive cell for PHON

[Tone Kokalj]

On Thu, 2015-01-15 at 02:39 +0530, venkatesh chandragiri wrote:

> The phonon calculations will take much more time if i could use this
> 16 numbered POSCAR and the time consumption may be greatly reduced, if
> i could use the 4 numbered FCC type POSCAR file. Hence, kindly suggest
> me the proper pathway to get the POSCAR of FCC type using wein2k-4
> atomic primitive cell sturct generated by xcrysden. kindly, find the
> attached struct files in the various formats for your reference.

Consider using the following trick: 

1) display structure with xcrysden

2) change to primitive cell mode

3) change to "translational assymetric unit" mode

3) click the "Atoms Info" button at the left-bottom

4) select the Crystal-Primitive coordinates on "Atoms Info" window and
select all the atoms (now you obtained the crystal coordinates for all
the atoms in the primitive unit cell)

5) the primitive-lattice vectors may be obtained by saving the display
structure as XSF file (PRIMCOORD sectiond)

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

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