[Pw_forum] diago_full_acc

[Lorenzo Paulatto]

On Wed, December 5, 2007 15:11, EG Kim wrote:
>   conv_thr = 1.0D-6
>   diago_full_acc = .true.


Dear Kim,
the recipe used to determine the diagonalization accuracy is a bit
complicated; I think that in your specific case setting the diago_full_acc
uses almost the same threshold as the default case.

As you are doing a nscf calculation setting diago_thr_init to a small
value (1.e-10 is probably more than enough) should do the trick. If you
don't do that the default value is used (conv_thr/nelec for filled bands,
1.e-5 for empty ones.

bye


-- 
Lorenzo Paulatto
+39 040 3787 511
http://people.sissa.it/~paulatto/


----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/