[Pw_forum] QE 6.1 and HSE: change algorithm from ACE
p.giannozzi at gmail.com
Fri Jul 28 09:47:23 CEST 2017
Just set use_ace=.false. and the old algorithm will be used. Please provide
the example that works with the old algorithm and fails with ACE.
On Fri, Jul 28, 2017 at 9:14 AM, Christoph Wolf(신소재공학과) <
chwolf at postech.ac.kr> wrote:
> Dear all!
> I am trying to use HSE to correct the band-gap (YAMBO has turned out quite
> memory heavy for this system) and I am running in some problems on QE 6.1
> on the cluste (but not older version QE 5.x on my local machine) which
> seems to be related to the new ACE algorithm for handling the exchange
> part; the error message is
> task # 2 from DPOTRF : error # 1 Cholesky failed in
> the exactly same input works without problems in the old QE versions where
> ACE was not the default, I believe (according to T.A. Barnes et al. /
> Computer Physics Communications 214 (2017) 52–58 ). So here is my simple
> can I turn ace off?
> I know there is a variable "use_ace" but I wanted to ask here before I
> break something...
> * Hybrid functionals: ACE is now the default for scf calculations (it
> in 6.1 contrary to what previously stated in this file); it is disabled
> for TD-DFPT. See variable "use_ace".
> Thanks in advance for your time and help!
> Christoph Wolf, dept. of Materials Science and Engineering, Seoul
> National University, Korea
> Pw_forum mailing list
> Pw_forum at pwscf.org
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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