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

[IORI, Federico]

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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