The ABINIT Users Mailing List ( CLOSED )

["Matteo Giantomassi" <Matteo.Giantomassi@uclouvain.be>]

>
> Dear all,
>
> I am restarting a calculation from wave function for a large system and
> got the following
> errors"
> hdr_check:  Wavefunction file is OK for direct restart of calculation
>  wfsinp: inside loop, init ikpt0,isppol0=   1   1
>  rwwf: ERROR -
>   Reading option of rwwf. Trying to read
>   a RF wf record of a wf file, unit=   1
>   gave iostat=  39. Your file is likely not correct.
>   Action: check your input wf file.  "
>
> Then I used cut3d to analyze the wf file and  found
> "npwarr= 2184721847218472185021847218502185021847"
> while there should be space between numbers like " 21847 21847 ...."
>
> If I somehow decrease npwarr such as using a small ecut, then the
> restarted job runs OK. Clearly something overflows.
>
> I looked into the code and saw in the hdr_io.F90 file
> "write(unitfi, '(a,(10i5,8x))') ' npwarr=',hdr%npwarr(:)"
> It seems that i5 is not long enough, which causes the above output of
> "npwarr=" to
> be continuous numbers without space in between. but it also seems that
> this writing
> format should only affect the formatted file writing, not the wave
> function file, right?

  Yes.
  Likely the header of the file is correct but there's a problem
  in the reading of the wavefunction coefficients.

  You should chech 59_io_mpi/rwwf.F90 at line 541, in
   particular the F90 read statement below (check wether
  ipw+1 and ipw+npwso1 are inside the allowed range, you may
 also print the values that are read from file.

 !   Read wavefunctions
    if(option==1 .or. option==-2)then

     ipw=(iband-1)*npwso1+icg
     if(use_f90==1)then
      read(unitwf,iostat=ios) cg(1:2,ipw+1:ipw+npwso1) <== likely this one
#if defined HAVE_MPI_IO
     else if(wff%accesswff==1)then
      call xderiveRRecInit(wff,ios)
      call
xderiveRead(wff,cg(1:2,ipw+1:ipw+npwso1),2,npwso1,ios,mpi_enreg%commcart,ind_cg_mpi_to_seq)
      call xderiveRRecEnd(wff,ios)
#endif
     end if

    else if (option/=-4) then
     call WffReadSkipRec (ios,1,wff) ! Skip the record
    end if ! option


Best Regards
Matteo Giantomassi