[Pw_forum] visualize the wave function

[Tone Kokalj]

On Tue, Aug 10, 2004 at 02:56:21PM +0900, ashima wrote:
> Hi all,
> 
> I have a question about visualization of output from
> PWSCF.
> I recognized that charge density can be visualized 
> with pp.x, chden.x and some software.
> 
> I wolid like to visulaize the wave functions.
> By what method can it be visualized ?.

The wafe-function is in general a complex(=real,imaginary) object. For
this reason one usually visualize the charge density, which is always
real. You can also visualize the square modulus of a given band at a
given k-point, i.e., |psi|^2.

The way to get the charge density is to follow the scheme:

pw.x -- SCF part
 |
 +-pp.x -- post-processing part (say, save the charge density)
   |   
   + chdens.x -- will convert the charge density calculated by 
	         pp.x to a proper format.

(it is very convenient to use the PWscf's GUI for the post-processing
 input construction (pp.x, chdens.x))

In chdens.x you may request for an XSF(=xcrysden) format,
i.e. output_format=3, or 5. Then you can visualize the charge density
together with the crystal structure by, for example, XCRYSDEN package
(see http://www.xcrysden.org/).

Regards, Tone

-- 
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| Anton Kokalj                                 Email: Tone.Kokalj at ijs.si |
| Department of Physical and Organic Chemistry Phone: x 386 1 477 3523   |
| Jozef Stefan Institute                         Fax: x 386 1 477 3811   |
| Jamova 39, SI-1000 Ljubljana                                           |
| SLOVENIA                                                               |
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