[Wien] plot 2D FermiSurface

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Mar 26 11:22:31 CET 2009


You cannot put arbitrary numbers in there.
Is your mesh a 80/80 mesh or a 20/20 ??? Only you know what you have selected when generating
the k-mesh.
Also be careful with the last two parameters (1 1) If you do not understtand them, experiment
with 0/1 until it works.

> fermi level) and issued the command x lapw1. Then I got the 
> case.spaghetti_ene file. After that I added  */80 80 0.47 0.47 159 159 1 
> 1/* to the head of this file and issued the command 
> spagh2rho<case.spaghetti_ene. To my disappointment, no files like fortxx 
> have been generated.
> when I changed the /*80 80 0.47 0.47 159 159 1 1* /to/ *20 20 *//*0.47 
> 0.47 39 39 1 1* /and did the same job/, /some errors come up/ /as fllows:/
>              ....
> *           7          17  -1.599240   
>            7          18  -1.599390   
> */* */*error reading file. Propably wrong mesh*
> /To my curiousty, however, the fortxx files had been genertaed, but the 
> total number could not meet expection/ (/5 files should be generated , 
> here only 4 files generated)/
> /And now I really got confued by this problem. /
> /thanks for your kindness to help!
> 
> 
> ------------------------------------------------------------------------
> ÍøÒ×ÓÊÏ䣬ÖйúµÚÒ»´óµç×ÓÓʼþ·þÎñÉÌ <http://www.yeah.net>
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------



More information about the Wien mailing list