Hi all,
Does someone here has the experience on studing the *interface* with pwscf.
Could someone please give some hints on the model file and the
calculation steps?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
at pwscf.org
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>>
>
>
>? Gabriele Sclauzero, EPFL SB ITP CSEA
> PH H2 462, Station 3, CH-1015 Lausanne
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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this problem if anybody have
an idea of what to do.
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Oops...
I was almost forgetting to cite the other half of the semiconductor
sky... Not so wise...:-) You may also want to read the following Van
de Walle's paper:
C. G. Van de Walle and J. Neugebauer, J. Appl. Phys. 95, 3851 (2004)
Yours
Giuseppe
> Hello everyone,
>
> I am trying to study im
Dear Izaak
You (often) suppose to investigate an "isolated" dopant or defect, but
in fact you are always simulating an array (a superlattice) of
impurities in a semiconductor (SiC) host. In principle you should
verify that your results are reasonably insensitive to the supercell
volume. In
Hi,
Why not do a complete relaxation (no atoms fixed) and compare it with
a partial relaxation (allow to relax only several atoms around your
defect). Assuming that you have some experimental data to compare
with, you will find out which calculation is better suited for
describing a particular typ
:
http://www.democritos.it/pipermail/pw_forum/attachments/20110609/abf98f99/attachment.htm
As discussed just about a week ago, the HSE version implemented in QE
is HSE06:
http://www.democritos.it/pipermail/pw_forum/2011-May/020690.html
For changing the screening parameter, there is an input parameter
called 'screening_parameter' in system (default=0.106). For changing
the fractio
gt; http://www.democritos.it/mailman/listinfo/pw_forum
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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orum
>>
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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On Jun 9, 2011, at 3:44 , Huiqun Zhou wrote:
> Yes, I had used that option.
that option selects the correct library (-lmkl_intel_thread)
>
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-
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>
>
> ? Gabriele Sclauzero, EPFL SB ITP CSEA
>PH H2 462, Station 3, CH-1015 Lausanne
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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that does not seem to be the case.
Any help will be much appreciated.
--
Izaak Williamson
Research Assistant
Physics Department
Boise State University
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Dear all
I would like to ask is it possible for user to change the screening
parameters in HSE method.
The version I used is 4.2. currently, I noticed the screening parameter
is 0.106, that would corresponding to the HSE03 (if I'm correct).
I want to use HSE06, so, can I change this parameter t
rum
---
Stefano Baroni - SISSA? &? DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni
(skype)
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Paolo,
Yes, I had used that option. My question is that which library we should
choose, the multi-thread
version, libmkl_intel_thread.a or the sequential version,
libmkl_sequential.a, of Intel MKL when
compiling mixed MPI+OpenMP version of qe? Or, in other words, do we need to
take advantage
of
bstitution after relaxation gives multiple levels inside band gap. Can
anybody please clarify whats going wrong?
Thanks in advance.
regards
Padmaja Patnaik
Research Scholar
Dept of Physics
IIT Bombay
Mumbai, India
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Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
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Research Scholar
Dept of Physics
IIT Bombay
Mumbai, India
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ce: 1. The
reciprocal bases: primitive (CDML) conventional dual (ITA) 2.
The *k*-vector:
kx ky kz
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the coordinates for my k
point. Please I would be grateful for your assistance.
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An
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