[Pw_forum] QE 6.1 and HSE: change algorithm from ACE

Christoph Wolf(신소재공학과) chwolf at postech.ac.kr
Fri Jul 28 09:14:34 CEST 2017

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 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!


Christoph Wolf,  dept. of Materials Science and Engineering, Seoul National University, Korea
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