nces,
Salt Lake,
Kolkata 700 098
India
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Dear Bipul Rakshit,
Please take a glance at "starting_magnetization" under the system
namelist. You can find the relevant information in the supplied
documentation directory.
Best,
Baris
2010/5/17 Bipul Rakshit :
> Dear Users,
> I am doing a system in which i have 8 Mn.
> Following is the atomi
ng list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> ___
> Pw_forum mailing list
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--
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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On Mon, 17 May 2010 10:11:12 +0200, Bipul Rakshit
wrote:
> But if u see the atomic co-ordinate i gave there i require the Mn1 spin
> up & down, and Mn2 spin up & down.
Dear Bipul,
all the point of defining two different fake types for a single element is
to give them different magnetization
On Sat, 15 May 2010 16:21:47 +0200, xirainbow
wrote:
> *Question one: *How to write the input file of ph.x to get phonon
> dispersion along a special line.
There is a set of scripts from Eyvaz Isaev that does that, I think. They
should be included in the most recent version of QE. However,
Bose Centre for Basic Sciences,
> Salt Lake,
> Kolkata 700 098
> India
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Unfortunately, I have deleted these output files.
If you need, I will recalculate them and send it to you.
--
Hui Wang
School of physics, Nankai University, Tianjin, China
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If you need to calculate dispersions running one q-point at
the time, please use start_q and last_q. The alternative way
with iq1,iq2,iq3 is clumsy and obsolete
P.
--
Paolo Giannozzi, Democritos and University of Udine, Italy
://www.democritos.it/pipermail/pw_forum/attachments/20100517/8e37d854/attachment.htm
shudong wang wrote:
> Dear developers;
> I used v4.2 to calculate band structures of graphene,but the
> structures have a jagged behaviour in high energy region. Why it is ?
>
> Thanks!
>
> S D Wang
>
> Southeast University ,Nanjing,China
Hi,
can you try redoing the calculation using opti
Nicola Marzari wrote:
> can you try redoing the calculation using option "atomic+random" as a
> start point
it should already be the default
Paolo
--
Paolo Giannozzi, Democritos and University of Udine, Italy
Dear all,
I have not any answer for this question, Actually I have a problem
about eps.x, I can't understand this two parameters (intersmear,
intrasmear).
How can i determine (intersmear, intrasmear).
Thanks for your answers
Dear Mohsen,
the meaning of these parameters (smearing for inter and intra band
transitions) is somehow explained in the epsilon.x manual,
~espresso/Doc/eps_man.pdf
Andrea
> Dear all,
> I have not any answer for this question, Actually I have a problem
> about eps.x, I can't understand this
e, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
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> http://www.democritos.it/mailman/listinfo/pw_forum
>
Hi Mohsen,
the smearing technique is meant to be a numerical tool to perform the
thermodynamic limit (# of kpts going to infinity, i.e. size of the system going
from being finite to extended).
The actual value of the smearing parameters thus depends on how far the
evaluation of the limit is, i
greatly appreciated.
Thanks in advance,
kopinjol
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Dear All,
I am trying to restart cp calculations from pwscf restart files. It
works very well in spin-unpolarized cases but fails when I need spin
polarization. Actually, I tried version 3.2, 4.1.1, 4.2, they all
suffer the same problem. I think it is a very nice feature. So, I will
be greatly app
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