[Pw_forum] a superficial question about the same parameters in relax and scf

xu yuehua njuxuyuehua at gmail.com
Wed Dec 5 14:57:37 CET 2007


hi everyone :
i have a question about the main  parameters used in relax and scf ,for
example :ecutwfc   ,
  ecutrho  ,if  i have test them in relax ,and whether i should retest
them when i do scf ,or enlarge them ,because ,in other software ,if you want
to get more accurate energy ,you are asked to enlarge some
parameters similar to  ecutwfc  , ecutrho    etc.
maybe ,it is a foolish or misunderstanding  questions .but i hope you could
help me ,to understanding how and why .
tahnk you



-- 
Xu Yuehua
physics Department of Nanjing university
China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20071205/58313d3d/attachment.html>


More information about the users mailing list