Dear All,
I want to use lda_plus_u. What all elements is DFT+U available for in QE
5.2.1 (Windows)?
Regards,
--
*Dr. Siddheshwar chopra,*
*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
___
Pw_forum mailing lis
Dear all QE users and developers,
So far I have been doing scf calculations on one unit cell of a specific type
of zeolite (which is called SOD) and I have been getting some good results.
However, recently I wanted to extend my calculations on more than one unit cell
(2x1x1 for instance). The
Thank you guys for help.
Amir M. Mofrad
University of Missouri
From: pw_forum-boun...@pwscf.org on behalf of
Giuseppe Mattioli
Sent: Thursday, May 19, 2016 2:23:05 AM
To: pw_forum@pwscf.org
Subject: Re: [Pw_forum] Hybrid XC Functional
Dear Amir M. Mofr
Witam,
Z dwóch podanych przez Panią wybrał bym ten
http://www.x-kom.pl/p/291840-all-in-one-lenovo-ideacentre-300-23-i5-6200u-8gb-1000-win10-gf920.html
Ma lepszy procesor i kartę graficzną.
Pozdrawiam
Konrad
W dniu 2016-05-19 o 10:23, Giuseppe Mattioli pisze:
> Dear Amir M. Mofrad
> Look into
>
Dear All,
I am a research scholar at dept. of Physics, University of Mumbai. I am
currently interested to work on the Topological insulator materials and for the
same I require to perform DFT calculations with spin orbital coupling (SOC).
only thing I found in the pw.x manual was of including th
Dear Amir M. Mofrad
Look into
your-path-to-quamtum-espresso/PW/examples/EXX_example
before all read carefully the README file
HTH
Giuseppe
On Wednesday, May 18, 2016 09:24:08 PM Mofrad, Amir Mehdi wrote:
> Dear all QE users and developers,
>
> I want to run my simulations using hybrid functional
Al has a cubic lattice, so 100, 010 and 001 surfaces are all equivalent (so it
is not a typo). On the other hand, idir DOES NOT refer to the surface
orientation but to how it is oriented within the supercell.
Whatever are the surface orientation and the material you a re planning to
study, you c
