[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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