[Pw_forum] inconsistent number of sticks in nscf calculation

Hande Ustunel hande at newton.physics.metu.edu.tr
Thu Apr 10 09:05:30 CEST 2008


Dear PWSCF users and developers,

We are trying to calculate the band structure of a 1x1 surface slab of TiO2
in the anatase structure using espresso-3.2.3. We are working on a 64-bit
HP Quad-Core machine and the code has been compiled using Intel BLAS and
LAPACK libraries and ifort.

Our initial relaxation run where take an automatic kpoint set of 6x6x1 ran
smoothly without problems. When we try to run a subsequent nscf calculation
with manually chosen kpoints however, we get the following error :

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  fft_dlay_set  : error #         7
      inconsistent number of sticks
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

This error doesn't occur when we run the nscf calculation with an automatic
set of kpoints. In order to eliminate corruption of the tmp directory, we
keep a fresh copy and update every time before we make an attempt to run the
nscf calculation.

We have also searched the archive and tried what Paolo suggested 

http://www.democritos.it/pipermail/pw_forum/2007-September/007170.html

which doesn't seem to solve the problem for us. But since the
espresso-3.2.3 was released later than the date of the post this was
expected I suppose.

We have tried decreasing the z direction of the problem in order to perhaps
prevent the integer overflow mentioned by Paolo in the above post but as
you will notice this already yields a vacuum that's too small and there
really isn't much room for decreasing it any further.

Our input and output (or what little there is of it) is in the attachment. 

The associated piece of code seems to be in fft_types.f90

    IF( ANY( nsp( 1:nproc ) /= ncpw( 1:nproc ) ) ) THEN
      DO ip = 1, nproc
        WRITE( stdout,*)  ' * ', ip, ' * ', nsp( ip ), ' /= ', ncpw( ip )
      END DO
      CALL errore( ' fft_dlay_set ', ' inconsistent number of sticks ', 7 )
    END IF

if that's of any help.

We would very much appreciate help on how we could fix the matter or even
information on whether this is a system- or code-related issue.

Thank you very much in advance.
Best wishes,
Hande


-- 
Hande Ustunel
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande


-------------- next part --------------
&control
calculation='nscf',
restart_mode='from_scratch',
pseudo_dir='/scratch/hande/anataz-stick/pseudo',
outdir='./anatazsurface-bak/',
prefix='surface',
 /
&system
    ibrav=0,
    celldm(1)=1,
    nat=28,
    ntyp=2,
    ecutwfc=25
    ecutrho=250
    occupations='smearing'
    smearing='gaussian'
    degauss=0.02
    /
&electrons
 diagonalization='david',
 conv_thr=1.0e-8,
 mixing_beta=0.5
 mixing_mode='local-TF'
 mixing_ndim=12
/
ATOMIC_SPECIES
Ti 1.0 Ti.pw91-nsp-van.UPF
O  1.0 O.pw91-van_ak.UPF

ATOMIC_POSITIONS {alat}
Ti       0.012289003   0.002385732   5.312372086
Ti       0.010515557   3.501949373  10.312267075
Ti       3.507124013   3.502871881  15.018187602
Ti       3.619900000   0.000018864  19.778000000
Ti      -0.000056513   0.000034504  24.240000000
Ti      -0.000048957   3.619900000  28.686000000
Ti       3.506015098   3.500017061  33.397709005
Ti       3.515462875   0.002929990  38.111219986
Ti       0.019783649   0.002052877  42.803045745
Ti       0.004896346   3.494235430  47.791195016
O        0.016875058   3.504922706   4.571575256
O        0.026699044  -0.001699333   8.800200308
O        3.512994083   3.493776671  10.917730847
O        0.014371887   3.509065579  13.921202821
O        3.547320848   0.004245743  15.798858910
O        3.498849231   3.502774827  18.766217420
O       -0.000015280   0.000026656  20.465000000
O        3.619800000   0.000028710  23.508000000
O       -0.000562640   3.619900000  24.918000000
O       -0.000683690   0.000054602  28.010000000
O        3.503918449   3.483907511  29.626411131
O        0.006267445   3.536093437  32.584847059
O        3.504778818   0.007228710  34.403498142
O        3.536168358   3.506140770  37.359754547
O        0.020653913   0.019321273  39.200777922
O        3.520271916  -0.004927238  42.221271587
O        0.019169951   3.499125661  44.309771072
O        0.015502800  -0.006762498  48.523621768
  

K_POINTS 
61
   0.00000   0.00000   0.00000   1.00000
   0.05000   0.00000   0.00000   1.00000
   0.10000   0.00000   0.00000   1.00000
   0.15000   0.00000   0.00000   1.00000
   0.20000   0.00000   0.00000   1.00000
   0.25000   0.00000   0.00000   1.00000
   0.30000   0.00000   0.00000   1.00000
   0.35000   0.00000   0.00000   1.00000
   0.40000   0.00000   0.00000   1.00000
   0.45000   0.00000   0.00000   1.00000
   0.50000   0.00000   0.00000   1.00000
   0.55000   0.00000   0.00000   1.00000
   0.60000   0.00000   0.00000   1.00000
   0.65000   0.00000   0.00000   1.00000
   0.70000   0.00000   0.00000   1.00000
   0.75000   0.00000   0.00000   1.00000
   0.80000   0.00000   0.00000   1.00000
   0.85000   0.00000   0.00000   1.00000
   0.90000   0.00000   0.00000   1.00000
   0.95000   0.00000   0.00000   1.00000
   1.00000   0.00000   0.00000   1.00000
   1.00000   0.05000   0.00000   1.00000
   1.00000   0.10000   0.00000   1.00000
   1.00000   0.15000   0.00000   1.00000
   1.00000   0.20000   0.00000   1.00000
   1.00000   0.25000   0.00000   1.00000
   1.00000   0.30000   0.00000   1.00000
   1.00000   0.35000   0.00000   1.00000
   1.00000   0.40000   0.00000   1.00000
   1.00000   0.45000   0.00000   1.00000
   1.00000   0.50000   0.00000   1.00000
   1.00000   0.55000   0.00000   1.00000
   1.00000   0.60000   0.00000   1.00000
   1.00000   0.65000   0.00000   1.00000
   1.00000   0.70000   0.00000   1.00000
   1.00000   0.75000   0.00000   1.00000
   1.00000   0.80000   0.00000   1.00000
   1.00000   0.85000   0.00000   1.00000
   1.00000   0.90000   0.00000   1.00000
   1.00000   0.95000   0.00000   1.00000
   1.00000   1.00000   0.00000   1.00000
   0.95000   0.95000   0.00000   1.00000
   0.90000   0.90000   0.00000   1.00000
   0.85000   0.85000   0.00000   1.00000
   0.80000   0.80000   0.00000   1.00000
   0.75000   0.75000   0.00000   1.00000
   0.70000   0.70000   0.00000   1.00000
   0.65000   0.65000   0.00000   1.00000
   0.60000   0.60000   0.00000   1.00000
   0.55000   0.55000   0.00000   1.00000
   0.50000   0.50000   0.00000   1.00000
   0.45000   0.45000   0.00000   1.00000
   0.40000   0.40000   0.00000   1.00000
   0.35000   0.35000   0.00000   1.00000
   0.30000   0.30000   0.00000   1.00000
   0.25000   0.25000   0.00000   1.00000
   0.20000   0.20000   0.00000   1.00000
   0.15000   0.15000   0.00000   1.00000
   0.10000   0.10000   0.00000   1.00000
   0.05000   0.05000   0.00000   1.00000
   0.00000   0.00000   0.00000   1.00000
CELL_PARAMETERS
7.0000   0.00000   0.00000
0.00000  7.00000   0.00000
0.00000  0.00000   60.0000
-------------- next part --------------
     Program PWSCF     v.3.2.3  starts ...
     Today is 10Apr2008 at  9:47:10 

     Parallel version (MPI)

     Number of processors in use:       1

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8
  *            1  *          204  /=          749

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  fft_dlay_set  : error #         7
      inconsistent number of sticks 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

job aborted:
rank: node: exit code[: error message]
0: nazli: -2: application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0


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