The ABINIT Users Mailing List ( CLOSED )

["Artem R. Oganov" <a.oganov@mat.ethz.ch>]

Dear Ronqin,

There's no problem - you can use MP meshes very easily - just don't
specify the shifts. It can look like this:
kptopt 1
ngkpt 8 8 8 - to give an 8x8x8 MP mesh.

Shifts, as far as I understand, are a trick to improve convergence at a
minimal cost. The meshes you'll get will no longer be of the
Monkhorst-Pack type. You don't have to use this, if you don't like to. 


With my best regards,

Artem

++++++ESF/CECAM/Psi-k Workshop: http://www.wrc.man.ac.uk/cecam/
************************
Dr. Artem R. Oganov
Lab. of Crystallography, Department of Materials
ETH Zurich, CH-8092 Zurich, Switzerland
Tel.: +41-1-632-3752; Fax: +41-1-632-1133
E-mail: a.oganov@mat.ethz.ch
Personal web-page: http://olivine.ethz.ch/~artem
Group page:  http://www.crystal.mat.ethz.ch/research/ExtremeConditions
************************ 


-----Original Message-----
From: Wu Rongqin [mailto:g0203654@nus.edu.sg] 
Sent: Tuesday, March 02, 2004 3:46 PM
To: forum@abinit.org
Subject: RE: [abinit-forum] conducti

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