[Q-e-developers] threshold for diagonalization

[Paolo Giannozzi]

I just noticed that there is an inconsistency
between what the documentation says about the
threshold for iterative diagonalization in
non-self-consistent calculations:
  For non-scf calculations: default is conv_thr/N elec .
and what is actually used (1/10 of the above)
  IF ( ethr == 0.D0 ) ethr = 0.1D0 * MIN( 1.D-2, tr2 / nelec )
Any comments on this choice? it seems to me a little
bit overzealous

P.
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222