[Wien] DOS + SO

Ali ALLAM ali.allam2 at hotmail.com
Mon Nov 19 16:07:00 CET 2012



Dear Wien2k users
I am PhD student
I work on wien2k 
I want to calculate the DOS of my material
First, i do an SCF calculation on a small mesh of k-pointsThen, i do an SCF+SO (Spin-Orbit) calculation on the same mesh
For, the DOS, i generate a big k-point meshthen i run:x lapw1 -px lapwso -px lapw2 -qtl -so -p
But, the calculation for 'x lapw2 -qtl -so -p' is so long,
My question is if my calculation for the DOS+SO is true, or i must directly call the 'x lapw2 -qtl -so -p' after the 'x lapw1 -p' , without calling the 'x lapwso -p' ?
Thanks for your help
With my best regards
Ali ALLAMAix Marseille universityPhD - Physics of materialsMarseille 13013 - FRANCE 		 	   		   		 	   		   		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121119/254591b4/attachment-0001.htm>


More information about the Wien mailing list