[Pw_forum] GWW-WANNIER part

kazempoor at ph.iut.ac.ir kazempoor at ph.iut.ac.ir
Sun Mar 21 15:33:09 CET 2010


Dear ALL
For running pw4gww on wannier input file I see the running is crashed in mideway.

the input file is in the following:
 &inputpw4gww
    prefix='tio2-perfect'
    outdir='/p5/batch/kazempou/tmp'
    lwannier=.true.,
    cutoff_wpr_vc=0.02d0
    cutoff_products=0.01d0
    cutoff_polarization=0.01d0
    num_nbnd_first =310
    num_nbndv=288
    num_nbnds=300
    l_truncated_coulomb=.false.
    remainder=-1
    restart_gww=0
    numw_prod=1
    n_gauss=79
    omega_gauss=20.d0
    tau_gauss=10.d0
    l_zero=.true.
    l_wing=.true.
    cprim_first=1
    cprim_last=300
    l_polarization_analysis=.true.
 /
and in the end of output file I faced with this error:

 ------------------------------
 call go_wannier
 Transform to real wfcs
 MATRIX BIG1
 NRS 70 70 64
 NRXS 70 70 65
 Calculate grid
 MATRIX BIG2
 MATRIX IIW 1
 MATRIX JJW 1
 MATRIX JJW 2

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        99
     error while reading from file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

What is the reason ?
I read several time in the fourom that the davcio error is originate from some problem like : (disk is full ,or ....) but i checked several time my tmp directories and also the my voulum of the disk ,but everything is ok. I can not understand what  can I do 

Thanks a lot 



Ali Kazempour
Physics Department, Isfahn University of Technology


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