[Pw_forum] inconsistent number of sticks

[वैभव कावरे]

Dear all,

I am trying to calculate all electron charge densities for Bader charge
calculation.
Since QE 5.1.1 (which I was using till now) does not have the all electron
charge density
option in it pp.x, I have switched to the latest version QE 5.4.0.

I could compile 5.4.0 without any errors using the ./configure , make all
routine.

However, when I try to run the new compilation, it throws error:
(Input file cuvac.2.scf.in is attached with the mail)

-----------------------------------------------------------------------------------------------------------------------------------------------------------
[vaibhav at dhrupad test]$ /opt/intel/mpi-rt/4.1.0/intel64/bin/mpiexec -np 16
/home/vaibhav/opt/QE/5.4.0/espresso-5.4.0/bin/pw.x -inp cuvac.2.scf.in


     Program PWSCF v.5.4.0 starts on  7Jun2016 at 19:16:45

     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);
          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    16 processors
     R & G space division:  proc/nbgrp/npool/nimage =      16
     Reading input from cuvac.2.scf.in
Warning: card &IONS ignored
Warning: card / ignored
Warning: card &CELL ignored
Warning: card / ignored

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Presently no symmetry can be used with electric field


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

               file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)  2P
renormalized
               file H.pbe-kjpaw_psl.0.1.UPF: wavefunction(s)  1S
renormalized

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2
procs)

  *                      1  *                      4  /=
   4
  *                      2  *                      4  /=
   4

application called MPI_Abort(MPI_COMM_WORLD, 7) - process 12
application called MPI_Abort(MPI_COMM_WORLD, 7) - process 11
application called MPI_Abort(MPI_COMM_WORLD, 7) - process 8






 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  fft_dlay_set (7):
      inconsistent number of sticks
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
-----------------------------------------------------------------------------------------------------------------------------------------------------------

I run this same example with 5.1.1, and it runs smooth. (Rather, I chose
the one that ran smooth with
5.1.1).

​Is it a mesh related problem?
http://www.democritos.it/pipermail/pw_forum/2005-January/001876.html

I wonder why it works fine in 5.1.1 but not in 5.4.0.

I tried increasing the mesh values as nr1 = 144 , nr2 = 144 , nr3 = 288
in accordance with:
http://www.democritos.it/pipermail/pw_forum/2011-April/020055.html

but it did not help.

Any and all help would be greatly appreciated.

Thank you.

-- 

Vaibhav V. Kaware
c/o Dr. Kavita Joshi
CSIR-National Chemical Laboratory
Dr. Homi Bhabha Road
Pune 411 008
India
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