[Pw_forum] URGENT

[Nicola Marzari]

Dear Amit,


the questions you ask very relevant, but part of the basic training in
this field - not something this mailing list is supposed to answer.

If you do not have a colleague or supervisor that can help, your best
bet at this stage is to read some the excellent books on the topic
(recent ones from Richard Martin, first and foremost, or Jorge
Kohanoff, or Efthimios Kaxiras, would be great starting point).

Equally well, you can take an entire class in modeling and simulation:
http://ocw.mit.edu/OcwWeb/Materials-Science-and-Engineering/3-320Spring-2005/CourseHome/index.htm

Best luck,
	
			nicola



Amit Kumar wrote:
>  
> 
> Dear users 
> I could not understand how one can set atomic positions in any calculations.
> In perticular if I know the space group PNMA62 and fractional coordinate of 
> sample LaMnO3 
> molecule (Everywhere position of La Mn O1 O2 are given How will I find out atomic position of 
> 
> 3rd Oxygen using symetry??? Any reference for example??? ). Is anybody aware of how coordinates in premittive cell can be 
> generated for perticular space group and frictional coordinates. How will I make a supercell of 4 formula unit for Orthorhombic structure????
> 
> Is there any good reference on formation of supercell for non cubic crystal?????
> Why the manual is not as clear as ABINIT in PWSCF????  
> Thanks in 
> anticipations.  
> With best regards
> Amit
> 


-- 
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Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu