The ABINIT Users Mailing List ( CLOSED )

["Wu Rongqin" <g0203654@nus.edu.sg>]

Dear all,

    I was puzzled by the use of ngkpt, nshift and kptrlatt, etc.
    When I use other package like VASP, CASTEP, and so on, for Monk-horst 
grids, it is very simple, just input 3 integers. But in the use of ABINIT, 
apart from 3 integers there are shifts, I am totally at loss.
    If I still want to use Monk-horst scheme, can I just use ngkpt while 
ignore the nshift?
    I am in desperation!

    Rongqin WU

-----Original Message-----
From: Xavier Gonze [mailto:gonze@pcpm.ucl.ac.be] 
Sent: 2004年2月28日 0:16
To: forum@abinit.org
Subject: Re: [abinit-forum] conducti

prasenjit@jncasr.ac.in wrote:
> Hi Everyone,
> 
> I want to use "conducti" for conductivity calculations. Can anyone please 
> let me know the format of the input files needed to run it ?
> 
> Thanks in advance.
> 
> Regards,
> Prasenjit

Dear Prasenjit,

You might have a look at tests #78 and 79 in Test_v3 .

The documentation of conducti is still to be written, and the
capabilities of this utility are still very restricted.
On the other hand, the source file is quite short :
you might have a look at Src_main/conducti.f , and find easily
what it is doing !

Good continuation,
Xavier