[QE-users] Error in routine cdiaghg (421) - QE 6.4.1_MKL + ELPA

[Paolo Giannozzi]

Please see this: https://gitlab.com/QEF/q-e/issues/124

Paolo

On Fri, Jun 28, 2019 at 4:58 PM IORI, Federico <federico.iori at airliquide.com>
wrote:

> Good morning.
>
> After some weeks of "problem-free calculations" I register the occurrence
> of the already mentioned
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine  cdiaghg (421):
>       problems computing cholesky
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
>
> for different kind of systems and pseudopotential used.
>
> For a test case of bulk silicon with 64 atoms supercell runned with
>
> Si.pbesol-nl-kjpaw_psl.1.0.0.UPF --  PS library pseudo from QE website
> Si.upf --  ONCVPSP SR 0.4 downloaded from Pseudo dojo
> (I tried also the USPP from the PS library and I got the same problem)
>
> I get the cdiaghg error when running a NSCF calculation on top of a well
> done SCF run in order  to produce the density of states.
> The code crashes randomly or at the beginning or during the
> diagonalization for the different kpts.
>
> I am using  QE 6.4.1 compiled with MKL and Elpa_2016_11_001_pre compiled
> with intel 2018.3.222
> I am quite puzzled because I didn't get it until now. Btw nothing has
> changed on my local cluster nor in the library and code installations.
>
> After checking in the QE forum I cannot see anything so weird in my input
> file.
> Does someone have a clue about?
>
> Thanks in advance
> federico iori
>
> --
> Federico IORI
>
> Computational material scientist
>
> Paris Innovation Campus
>
> 1 chemin de la Porte des Loges
> <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045>
> Les Loges en Josas – 78354 Jouy en Josas cedex
> Mail: federico.iori at airliquide.com
>
> Phone: +33 7 621 605 15
>
>
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-- 
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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