[Wannier] How to set projection block in .win file

尹利长 lcyin at imr.ac.cn
Wed Apr 24 05:26:48 CEST 2013


Dear colleague,

I am a beginner of wannier90 code.
I want to know, are there any thumb of rules to set the projection block in .win file for a specific system?
Let us say CaB6. I set "random" for this system, it seems the calculation is very huge. Then, I set

B: l=0; l=1;
Ca: l=0; l=2;
Then wannier90 output file says, too much defined projections.
How to set the projection block, by which we can quickly get the MLWF results.
Gratitude for any suggestion.




--
========================================
Li-Chang Yin,  Ph.D.
------------------
Advanced Carbon Division
Shenyang Materials Science National Laboratory
Institute of Metal Research
Chinese Academy of Sciences
72 Wenhua Road,Shenyang 110016, China

+86-24-83978238 (office)
+86-13889378291 (mobile)
+86-24-23891320 (FAX)
E-mail:     lcyin at imr.ac.cn
========================================



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20130424/6b49e138/attachment.html>


More information about the Wannier mailing list