[QE-users] Problem in HP calculation for perovskite oxide

[RAJENDER PRASAD]

Dear Developers and Users,

I have been facing a strange problem with hp.x. I want to calculate the
Hubbard U parameter for Nb and O atoms of a perovskite oxide (KNbO3) with
QEv6.6. The scf calculation runs successfully however, I get some kind of
MPI error in the hp calculation. My hp out file looks like this
##################################################

     Program HP v.6.6 starts on  2Jun2021 at 19:45:30

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on   120 processors

     MPI processes distributed on     4 nodes
     K-points division:     npool     =      12
     R & G space division:  proc/nbgrp/npool/nimage =      10
     Fft bands division:     nmany     =       1

     =----------------------------------------------------------
----------------=

       Calculation of Hubbard parameters from DFPT; please cite this
program as

       I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127
(2018)

     =----------------------------------------------------------
----------------=

     Reading xml data from directory:

     ./out_x0/x0.save/
     file Nb.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized
     file O.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized
     file K.pbe-mt_fhi.UPF: wavefunction(s)  4p 3d 4f renormalized

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          74      74     23                 1514     1514     256
     Max          75      75     24                 1519     1519     259
     Sum         749     749    233                15179    15179    2569

     Reading collected, re-writing distributed wavefunctions
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[25787,1],102]
  Exit code:    28
--------------------------------------------------------------------------

#################################################################

I tried with different numbers of cores (or even used a single core),
different PPs (NC, kjpaw etc.) but this error persists for KNbO3.
Just to test, I tried HP calculation in a two-dimensional system (U on p
orbital for all the elements) there it works perfectly fine.
Can anyone suggest what could be the cause of this error in the 3D
perovskite system? Is there any limit on the number of atoms (or atom
types) a system can have for the application of hp.x?
--
Regards,
*Dr. Rajender Prasad Tiwari*
*Postdoctoral Researcher *
*(Young Scientist Training Program)*

*Asia Pacific Center for Theoretical Physics*
*South Korea*
*****************************************************



-- 
Regards,
*Rajender Tiwari, Ph.D.*
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