The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

1) the naming might be wrong, between what ds2 expects and ds1 spits out. Are there any 0 size files in the directory (where abinit tried to read a file but didn't find it)? Your files file might be different between your local and cluster machines.

2) Try reading the DS1 WFK file with cut3d, and read the last kpoint and band record. This should check the file is at least formatted correctly and wasn't corrupted.

3) and of course, which version of abinit are you using, on which architecture etc... If you yourself have noted that the problem does not appear on all machines you should instinctively supply this information!

Normally iostat < 0 means the file isn't there.

Also, setting mkmem to anything but 0 should have no effect. Try removing those lines, this could be interfering with the ddk calculation.

Matthieu

On Wed, Feb 11, 2009 at 12:21 PM, <ilukacevic@fizika.unios.hr> wrote:

Dear all,
I'm trying to run the elastic constants calculations with abinip (input file
bellow). But, in the beginning of 2. dataset, calculations stop with

-P-0000  rwwf: ERROR -
-P-0000   Reading option of rwwf. Trying to read
-P-0000   the (npw,nspinor,nband) record of a wf file, unit=   3
-P-0000   gave iostat=  -1. Your file is likely not correct.
-P-0000   Action: check your input wf file.
-P-0000
-P-0000  leave_new : decision taken to exit ...
-P-0000  leave_new : synchronization done...
-P-0000  leave_new : exiting...

Does anyone know how to regard this error? What could I do to continue with my
calculations? The same input file, but with abinis, runs without error on my
desktop computer. Response functions calculations for phonons run without error
on the same cluster.

Thank you for your time!

Igor Lukacevic


Input file


ndtset   3

# Set 1 : Initial self-consistent run
 iscf1   7
kptopt1   1
tolvrs1   1.0d-20


# Set 2 : Calculate the ddk wf's

getwfk2  -1
 iscf2  -3
kptopt2   2
 nqpt2   1
  qpt2   0 0 0
rfelfd2   2
 rfdir2   1 1 1
tolwfr2   1.0d-20

# Set 3 : response-function calculations for all needed perturbations

 getddk3  -1
 getwfk3  -2
  iscf3   7
 kptopt3   2
  nqpt3   1
   qpt3   0 0 0
 rfphon3   1
rfatpol3   1 2
 rfstrs3   3
 rfdir3   1 1 1
 tolvrs3   1.0d-14

# Common input data
# acell...taken from the struct. relax. calc.

 acell    2*7.6450548625E+00  4.9502082748E+00

# xred...taken from the struct. relax. calc.

  xred    0.00              0.00             0.00
          3.0313187045E-01  3.0313187045E-01 0.00
         -3.0313187045E-01 -3.0313187045E-01 0.00

# Space group info
 angdeg   90 90 90
spgroup   136
 brvltt  -1

# Definition of the atom types and atoms
 ntypat   2
 znucl   14 8 8
 natom   6
 natrd   3
 typat   1 2 2

 nband   18
 occopt   1

#Definition of the plane wave basis set
  ecut   60
 ecutsm   0.1

#Definition of the k-point grid
 kptopt   1
 ngkpt   8 8 12

#Definition of the self-consistency procedure
 diemac  9.0
   iscf  7
npulayit  7
 nnsclo  2
  nline  6
  nstep  100

#Definiton of the xc approximation
    ixc  11

mkmem  1
mk1mem  1
mkqmem  1

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500