[Wien] Right Track

[Jorissen Kevin]

good luck!
 
Keivn.
 

	-----Original Message----- 
	From: mkhsabra at aec.org.sy [mailto:mkhsabra at aec.org.sy] 
	Sent: Thu 4/22/2004 8:05 AM 
	To: wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: RE: [Wien] Right Track
	
	


	Dear Prof. Blaha;
	
	I would like to calculate the band structure of polyactylene in roder fo find
	the band gap and the band width.
	
	thank you
	
	> > I have killed the job. I started from the beginning :
	> > RMT for C 1.1 for H 0.55 nn-dist=2.059
	>
	> When nn-dist is 2.059 you should use spheres of 1.3 and 0.65 (if you intend
	> to optimize the structure (forces)) or even 1.35 and 0.70 if you do not
	> want to optimize the structure.
	>
	> Changing spheres from 0.55 to 0.70 makes the run more than 10 times faster.
	>
	> > the outputst file has the warning !!!!
	> > in file in1_st, I changed Rmt*K-max from 7.0 to 3.0
	> > in in2_st , I changed Gamx from 14.0 20.0
	> > No. K point (Kgen) 500
	>
	> Probably still too much!!! Since you do not tell us what exactly you want
	> to calculate we can only "guess". Start with ONE as I told you before.
	>
	> > in file outputd Gmin=10.9 Gmax=20 and 17469 plane wave generated.
	> >
	> > Is this Ok. would I start ?
	
	
	-------------------------------------------------
	This mail sent through AECS mail server.
	
	_______________________________________________
	Wien mailing list
	Wien at zeus.theochem.tuwien.ac.at
	http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
	
	

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 4810 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040422/7667d183/attachment.bin