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["zyg" <zhengyg@126.com>]

Dear Matthieu,

 

Thanks for your reply.

 

I also found that the formula for calculating rho (with a prefactors 6) and wth (with a prefactors 3) in mka2f_tr.F90 differ from those given in Savrasov et al's paper [PRB, 54, 16487 (1996)]. 

 

Also we can find that

 

Lorentz_quantum=limit[rho/(wth*T), T->infinite]=(pi*kb_HaK)**2/3 

 

in mka2f_tr.F90, which is different with the one

 

Lorentz_quantum=limit[rho/(wth*T), T->infinite]=(pi*kb_HaK)**2/6

 

deduced from the PRB paper.

 

Which one is correct? Thanks.

 

Cheers,

Yonggang

 

在2007-07-26，"Matthieu Verstraete" <mjv500@york.ac.uk> 写道：

> 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

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