[Pw_forum] minor bug in adaptive_thr

[Simon Binnie]

Nope that's the wrong way around. The typo is in the documentation, which I shall fix.

Cheers,

Simon


Sent from Samsung Mobile

-------- Original message --------
From: guido petretto <guido.petretto at cea.fr> 
Date:  
To: pw_forum at pwscf.org 
Subject: [Pw_forum] minor bug in adaptive_thr 
 
Dear QE developers,

I believe I've discovered a minor bug in the use of the adaptive conv_thr for EXX calculations (or at least an inconsistency between the code and the documentation).

Here is the description of the conv_thr_multi key:

When adaptive_thr = .TRUE. the convergence threshold for
each scf cycle is given by:
min( conv_thr, conv_thr_multi * dexx )

and here is the piece of code that should deal with it:

IF ( adapt_thr ) THEN
   tr2 = MAX(tr2_multi * dexx, tr2_final)
   WRITE( stdout, 9121 ) tr2
ENDIF

I think it should be enough to correct the code like this
tr2 = MIN(tr2_multi * dexx, tr2_final)
right?

Thanks.

Best regards,

Guido Petretto
CEA, Saclay

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130305/414a6183/attachment.html>