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[Matthieu Verstraete <mjv500@york.ac.uk>]

Hmmm, I would have to look at your modification more in depth. If it runs 
through it probably isn't that bad, but the transport bit presumes it has 
all of the kpoints explicitly for the ground state (hence kptopt 3). Your 
modification doesn't look sufficient to fix all of that.

For the RHO file I have added a header in the latest version of abinit.
* The columns are:
temperature[K]   rho[au]   rho [SI]   rho/temp [au]

* for WTH they are:
temp[K] themal rho[au] thermal cond [au] themal rho [SI] thermal cond [SI]

* and for LOR (lorentz number)
temperature[K]   Lorentz number[au]   Lorentz quantum = (pi*kb_HaK)**2/3


Matthieu



> In 18seqpar/loper3.F90, I replaced the call for the 'symkpt' subroutine 
> as follows,
>
> ...
>
> !     call symkpt(gmet,indkpt1_tmp,dtset%kptns,nkpt,nkpt_rbz,&
> !     nsym1,option,symrc1,timrev_pert,dtset%wtk,wtk_folded)
>
> ! YG, 20070726, ------->
>     nkpt_rbz = nkpt
>     do ikpt=1,nkpt_rbz
>       indkpt1_tmp(ikpt) = ikpt
>       wtk_folded(ikpt) = dtset%wtk(ikpt)
>     end do
> ! YG, 20070726, <-------
>
> ...
>
>
> I run ABINIS with telphon_1.files to get the 1WF files for telphon_4, 
> then run ANADDB with ifltransport=1 and I can get the _RHO file. Is this 
> modification right? What are the units for the 2nd and 3rd rows in the 
> _RHO? Thanks.

--
================================================================
Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14