[CP2K-user] Hybrid functional calculation problem

[Lucas Lodeiro]

Hi all,
I need to perform a hybrid calculation with CP2K7.1, over a big system
(+1000 atoms). I study the manual, the tutorials and some videos of CP2K
developers to improve my input. But the program exits the calculation when
the HF part is running... I see the memory usage on the fly, and there is
no peak which explains the fail (I used 4000Mb with 220 processors).
The output does not show some explanation... Thinking in the memory, I try
with a largemem node at our cluster, using 15000Mb with 220 processors, but
the program exists at the same point without message, just killing the
process.
The output shows a warning:

 *** WARNING in hfx_energy_potential.F:591 :: The Kohn Sham matrix is not
 ***
 *** 100% occupied. This may result in incorrect Hartree-Fock results. Try
***
 *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For
 ***
 *** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning
 ***

but I read this is not a very complicated issue, and the calculation has to
continue and not crash
Also I decrease the EPS__PGF_ORB, but the warning and the problem persist.

I do not know if the problem could be located in other parts of my input...
for example I use the PBE0-T_C-LR (I use PBC for XY), and ADMM. In the ADMM
options, I use ADMM_PURIFICATION_METHOD = NONE, due to I read that ADMM1 is
the only one useful for smearing calculations.

I run this system with PBE (for the first guess of PBE0), and there is no
problem in that case.
Moreover, I try with other CP2K versions (7.0, 6.1 and 5.1) compiled into
the cluster with (libint_max_am=6), and the calculation crash, but show
this problem:

 *******************************************************************************
 *   ___
    *
 *  /   \
   *
 * [ABORT]
    *
 *  \___/       CP2K and libint were compiled with different LIBINT_MAX_AM.
   *
 *    |
   *
 *  O/|
   *
 * /| |
   *
 * / \
 hfx_libint_wrapper.F:134 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            2 hfx_create
            1 CP2K

It seems like this problem is not present in the 7.1 version, as the
program does not show it, and the compilation information does not
show LIBINT_MAX_AM value...

If somebody could give me some advice, I will appreciate it. :)
I attach the input file, and the output file for 7.1 version.

Regards - Lucas Lodeiro
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