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.
Paolo On Fri, Jul 28, 2017 at 9:14 AM, Christoph Wolf(신소재공학과) < chw...@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 > aceupdate. > > > 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 > question: > > > 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 > wasn't > 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! > > > Chris > > > Christoph Wolf, dept. of Materials Science and Engineering, Seoul > National University, Korea > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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