thods for taking the
temperature into effect within Schr?dinger Equation? Which is the most
feasible schedule till now?
Regards
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
On 10/18/2011 02:26 AM, Arles V. Gil Rebaza wrote:
> Hi Hongsheng Zhao, you must be like root and try.
>
> >> qdel -p
>
> where XXX is the process number.!!
Thanks a lot, the following command do the trick:
node32:~ # qdel -p 283
Another issue, why I must run
On 10/17/2011 11:56 AM, Axel Kohlmeyer wrote:
> On Sun, Oct 16, 2011 at 11:41 PM, Hongsheng Zhao
> wrote:
>> Hi all,
>>
>> I use pbs as the queuing management system. Currently, I meet the
>> following strange issue, i.e., the qdel cann't kill the jo
t node32:~>
Could you please give me some hints, many thanks in advance.
Regards
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
sharif.edu/%7Em_nahali>lum.sharif.edu/~m_nahali
> <http://lum.sharif.edu/~m_nahali>
>
> PSave a Tree . . . Please don't print this e-mail unless you really need to.
>
>
>
> Hongsheng Zhao Wrote :
>
> Thanks a lot for all of the helps on this topic. I&#
l 28, 2011 at 10:12 AM, Gabriele Sclauzero
> mailto:gabriele.sclauzero at epfl.ch>> wrote:
>
>
> Il giorno 28/lug/2011, alle ore 01.55, Hongsheng Zhao ha scritto:
>
>> Hi all,
>>
>> I've learned that when using the a large-cell ( i.e., a big box ) to
&
a big box model
for this purpose. Any hints on this issue?
Regards
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
Hi all,
I want to know can pwscf be used to study Superconductivity, say, based
on bcs theory?
Regards
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
On 07/22/2011 07:46 PM, RCP wrote:
>
> Hello,
>
>
> Hongsheng Zhao wrote:
>> On 07/22/2011 03:49 PM, xiaochuan Ge wrote:
>>
> ...
>> Based on the above description, let we back to my question again: I
>> want know for a specific system, how we know
On 07/22/2011 03:49 PM, xiaochuan Ge wrote:
> Dear Hongsheng Zhao,
> I am not sure about what you want to ask. But I guess if what you mean
> by "internal degrees" is what you have specified, a system having or
> not having the internal degrees does not depend on the shape
em
has the internal degrees of freedom or not?
ps. According to the paper J. Phys.: Condens. Matter 21 395502, the
internal degrees of freedom, also can be called the microscopic degrees
of freedom, is the atomic coordinates; and the macroscopic degrees of
freedom are the shape and size of the unit
80.0,occupations='fixed',starting_magnetization(1)=10,
> /
> &electrons
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pbe-n-van.UPF
> ATOMIC_POSITIONS
> Si 0.50 0.50 0.50
> K_POINTS gamma
>
> CELL_PARAMETERS {cubic}
> 1.00 0.00 0.00
>
n? I've heard about some "mode softening", but I am not sure
>> how it can be used in this context? Could you refer me to some article
>> explaining the theory behind this
>>
>> Thanks again
>> Amin
>>
>>
>>
>>
>>
>> On Mo
highly appreciated. Thanks in advance.
Best
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
On 07/19/2011 08:27 PM, Eric Germaneau wrote:
[snipped]
> The guy wanted our opening, I got it.
What's the meaning of this sentence? It's so incomprehensible to me.
Regards
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
I don't have experience on such thing. Perhaps others can help.
Regards
>
> Thanks again
> Amin
>
>
>
>
>
> On Mon, Jul 18, 2011 at 9:28 PM, Hongsheng Zhao <mailto:zhaohscas at yahoo.com.cn>> wrote:
>
> On 07/19/2011 06:49 PM, Eric Germaneau wrot
On 07/19/2011 06:49 PM, Eric Germaneau wrote:
>
>
> On 07/18/2011 10:45 AM, Hongsheng Zhao wrote:
>> On 07/19/2011 09:23 AM, Eric Germaneau wrote:
>>> Hey Amin,
>>>
>>> The approach you proposed is ok but you should relax the cell as well.
>>> B
On 07/19/2011 08:15 AM, Hongsheng Zhao wrote:
> 2- If you have two or more initial phases and want to find the phase
> transition pressure among them. In this case, you can do the relax
> calculation for each phase by impose external pressure in certain
> range. And then you can
On 07/19/2011 08:15 AM, Hongsheng Zhao wrote:
> 2- If you have two or more initial phases and want to find the phase
> transition pressure among them. In this case, you can do the relax
> calculation for each phase by impose external pressure in certain
> range. And then you can
On 07/19/2011 08:15 AM, Hongsheng Zhao wrote:
>
> 1- If you only use one type of initial phase to do this type of study.
> Then you should use the vc-relax when changing the external pressure.
> And then see what's the ultimate unit cell looks like for each
> pressure st
on just as the uspex or similar codes done for you.
Regards
>
> Thanks
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
experiences
> doing this by mean of first principal calculations.
>
> I hope that helps,
> Good luck,
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
y /of/ Western Ontario
> London, On Canada, N6A 5B7
> Phone: 519-661-2111 Ext: 87871
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
3) 1. 0
> B 3 +0 16 g 0.1278(2) 0.3415(1) 0.2438(2) 1. 0
> C 1 +0 8 e 0.25 0.9271(2) 0.25 1. 0
> C 2 +0 8 f 0 -.0792(2) 0.2314(2) 1. 0
> C 3 +0 16 g 0.1245(2) 0.1750(1) 0.2231(1) 1. 0 /
> --
> GAO Zhe
> CMC Lab, MSE, SNU, Seoul, S.Korea
From where do you obtain these informat
tment of Physics, Chemistry, and Biology (IFM), Linkoping
> University, Sweden
> Theoretical Physics Department, Moscow State Institute of Steel &
> Alloys, Russia,
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
> -----
9 1.35978900 -6.38617500
-2.06539710
C -0.2995 0.0505 0.2231-1.35978900 1.65567500 1.66410290
I want to construct the corresponding crystal structure information for
pwscf based on the above content. Any hints?
Regards
--
Hongsheng Zhao
School of Ph
total energy.
The issue is the how to determine these non-equivalent doping
configurations and then construct the correspond input file for each.
Any hints will be highly appreciated.
Best regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University
coordinates, corresponding to each strain state. SB
I.e., in general case, you should do "calculation = relax " for each
strain when minimizing the energy.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
On 07/01/2011 05:19 PM, Giuseppe Mattioli wrote:
> Dear Tram Bui
> First, you may want to carefully read the following paper:
>
> Van de Walle, C. G.; Neugebauer, J. J. Appl. Phys. 95, 3851 (2004)
Should be J. Appl. Phys. 95, 3851 (2004).
Best
--
Hongsheng Zhao
School of Physics an
On 07/01/2011 08:11 PM, Stefano Baroni wrote:
>
> On Jul 1, 2011, at 1:14 PM, Hongsheng Zhao wrote:
>
>> Hi all,
>>
>> I've some puzzles on the md method fulfilled in pwscf.
>>
>> I know should be cp-based md within the pwscf.
>
> NO pw.x perfor
Hi all,
I've some puzzles on the md method fulfilled in pwscf.
I know should be cp-based md within the pwscf. The issue of mine is:
for which properties/systems should I consider to do a md relative
calations using pwscf (md, vc-md)? Thank your for any hints.
Best
--
Hongsheng
On 07/01/2011 03:18 PM, Stefano de Gironcoli wrote:
> the unit of pressure is KBar.. you can know it from the documentation,
> for instance INPUT_PW.html
Thanks a lot for your hints.
Best.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yi
or the other things you mentioned above, perhaps you can find
hints from the same place.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
code and can coorperate
with pwscf/vasp/siesta, and so on.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
ternal
degrees of freedom in the supercell. Otherwise, you should do a
non-variable cell geometry optimization to obtain the total energy for
each strain step.
>
> These things, you can find anywhere in DFT papers. Also use google for
> best support.
--
Hongsheng Zhao
Schoo
therwise, it may cause a waste of time
and cpu.
Regards.
>
> stefano
>
> On 06/29/2011 02:30 PM, Hongsheng Zhao wrote:
>> On 06/29/2011 02:29 PM, Paolo Giannozzi wrote:
>>> On Jun 29, 2011, at 2:16 , Hongsheng Zhao wrote:
>>>
>>>> >
On 06/29/2011 02:29 PM, Paolo Giannozzi wrote:
> On Jun 29, 2011, at 2:16 , Hongsheng Zhao wrote:
>
>> > For a set of lattice vectors used for our supercell, the corresponding
>> > reciprocal vectors may have two different forms:
> no, the three vectors that generate
On 06/29/2011 11:24 AM, jia chen wrote:
> Hi Hongsheng,
>
> You can find definitions of lattice vectors in INPUT_PW.txt and
> calculate reciprocal vectors according to definition of reciprocal
> vector. The name sometimes doesn't matter.
Good, thanks a lot. I've got it
reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
On 06/28/2011 09:45 PM, jia chen wrote:
> Hi Hongsheng,
>
> The difference is 2*pi, I guess it is just a matter of convention.
Thanks a lot, I've got it.
>
> Regards
> jia
>
> On Tue, Jun 28, 2011 at 9:22 AM, Hongsheng Zhao
> wrote:
>> Dear Prof. Tone a
.8510 0
As you can see, your XCrySDen gives the CARTESIAN coordinates for K
point ( 0.30.30.0 ) as follows:
0.234580.135430.0K
I cann't figure out what's the reason. Could you please give me some
hints on this issue?
Attached please find al
n them automatically?
Regards.
>
> Ciao
> Lars
>
> 2011/6/24 Hongsheng Zhao <mailto:zhaohscas at yahoo.com.cn>>
>
> Hi all,
>
> It's known to all that in the BZ, we usually use specific lables to
> denoting k points, say, G, L, M, K, H, a
?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
e, the pc of my office cann't run smoothly when I install the
amd64 distribution of Debian (i.e., x86_64 OS). I don't know the reason.
Based on the above situation, I use i386 distribution of Debian .
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Nin
on my Debian box.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
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
On 06/08/2011 06:46 AM, Tone Kokalj wrote:
> This message explains the problem. There is no make.sys in
> the /home/werner/espresso/espresso, which means you didn't run the
> configure !
>
> Regards, Tone
Thanks a lot, I've got it.
Regards.
--
Hongsheng Zhao
School
nit" (now the "make svninit") merely builds the QE
> documentation that the PWgui uses + makes a few links.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
rner/GUI/PWgui/doc/pwdocs'
make: [cvsinit] Error 2 (ignored)
if test ! -d lib; then mkdir lib; fi
cd lib/; rm -f Guib-*;
cd lib/; ln -sf /home/werner/GUI/Guib Guib-0.5
> Anyway, instead of using the svn version of PWgui, you may also use the
> source PWgui-4.3.tar.gz package. Unless you wa
On 06/08/2011 02:31 AM, Lorenzo Paulatto wrote:
>> of course including pwgui
> i don't know, but you'll see
Surely, it does includes pwgui as the cvs version does.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
rsion, why it give me the above informations on 'CVS
version'?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
On 06/08/2011 12:47 PM, Hongsheng Zhao wrote:
>> this will do the trick:
>> svn checkout svn://scm.qe-forge.org/scmrepos/svn/q-e/trunk espresso
> Good, Thanks a lot, I've got it. Another issue: why we use SVN for
> pwgui, and cvs for pwscf currently?
> I think, this wi
n for using them with the latest
development version.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
-- next part --
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On 06/06/2011 05:46 AM, Paolo Giannozzi wrote:
> On Jun 6, 2011, at 23:33 , Hongsheng Zhao wrote:
>
>> > But there isn't the INSTALL.cvs file in the PWgui-4.3.tgz at all.
> not a problem, since there isn't a CVS version any longer.
> For the developer (svn) versi
On 06/05/2011 04:43 PM, swapnil chandratre wrote:
[snipped]
Your input file doesn't have the &CONTROL namelists. This should be a
syntax error at least.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
tgz at all.
Finally, I find the INSTALL.cvs from within the previous version of
PWgui, but I don't know how to obtain the latest CVS version of PWgui
based on the extremely brief description in the INSTALL.cvs file.
Any hints on this?
Regards.
--
Hongsheng Zhao
School of Physics
value.
Am I right? Any hints/improvements for my above description will be highly
appreciated. Thanks in advance.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
-- next part --
An HTML attac
what are the corresponding a, b, c
lattice vectors should I use when putting my model within a tetragonal
supercell? How can I obtain the corresponding supercell file, say, in
cif format?
Any hints will be highly appreciated. Thanks in advance.
Regards.
--
Hongsheng Zhao
School of Physic
ed on the
selected cutoff energy. In other words, it is unnecessary to do a
Independent FFT grid convergence test. Am I right?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
-- next part --
An
On 05/28/2011 10:18 AM, mohnish pandey wrote:
>
>
> On Sun, May 29, 2011 at 4:33 AM, Hongsheng Zhao
> mailto:zhaohscas at yahoo.com.cn>> wrote:
>
> On 05/28/2011 02:44 AM, mohnish pandey wrote:
>
> Dear Hongsheng,
> All the four bon
ttp://arxiv.org/ftp/cond-mat/papers/0610/0610002.pdf
> http://prb.aps.org/pdf/PRB/v70/i5/e054104
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
#x27; form, e.g. an O2 molecule for
oxygen.
Cohesive energy - the binding energy for the atoms of a crystal,
measured against the state of neutral free atoms.
But, I also read some references which regards them as same thing.
Any hints?
Regards.
--
Hongsheng Zhao
School of Physics and
uilibrium lattice
> parameter. If so, now you can run a "vc-relax" calculation to get the
> zero pressure structure..
>
> Hope this made any sense and didnt confuse you even more.
> cheers,
> emine kucukbenli, phd student, sissa, italy
Thanks a lot for your systematic analysis
achieve the same aim as
'vc-relax' done for me, am I right? I mean, if the energy, forces and
stresses are all accurately converged based on a series of single-point
energy calculations, then the final structure will also be accurate.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
ation?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
) fulfilled
within pwscf?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
choosing them for a specific system?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
-- next part --
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l the bulk rather than using a big,
> centro-symmetric slab.
But, in my mind, some times, people use a big slab with
hydrogen to terminating the dangling bond.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
On 04/26/2011 02:49 AM, Lorenzo Paulatto wrote:
> Dear Hongsheng Zhao,
> there are many ways to saturate the bonds, and not all of them actually
> make sense in experimental conditions. The matter is discussed quite in
> depth in Phys. Rev. Lett. 101, 096402 (2008).
Thanks a lot for a
On 04/25/2011 07:04 AM, O. Baris Malcioglu wrote:
> Dear Hongsheng Zhao,
>
> Unless you are asking if someone ever tried forcing a particular
> "bond" or aromaticity in PW explicitly (one can try to constrain some
> number of KS states trying to estimate a particular bond,
s the
passivation results is concerned, adding 2 atoms is equivalent to introduce a
double bond between the two adjacent ions in the system, am I right? If so,
Should we use a double bond or 2 H atoms to saturate the system?
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Inform
vel #0 [list $w invoke]"
(procedure "tk::ButtonUp" line 24)
invoked from within
"tk::ButtonUp .gUI0_toolbaropen.0"
(command bound to event)
-
Any hints on this issue? Thanks in advance.
Regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
GnuPG DSA: 0xD108493
2011-3-13
e from the absorption coefficient spectrum
graph.
Thanks in advance.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
GnuPG DSA: 0xD108493
2011-2-3
-- next part --
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Name: fig
Dear PWSCF users,
I've 2*2*2 supercell of hcp Mg and want doping Al into it. Suppose 2 atoms
will be substituted by Al in this supercell, I want to know which 2 atoms
should I selected to do the substitution.
Any hints will be highly appreciated.
Best regards.
--
Hongsheng
Dear PWSCF users,
We all know that, the pressure-Volume, and energy--Volume curve can be obtained
by fitting of EOS. But what's the relationship between enthalpy and pressure?
Best regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia Unive
Dear PWSCF users,
The geometry optimization can give the minimal energy of our system. What's the
difference between the energy obtained from geometry optimization and the
single energy calculation?
Best regards.
--
Hongsheng Zhao
School of Physics and Electrical Information Sc
On Saturday, June 6, 2009 at 12:16, kyin.cn at gmail.com wrote:
> On Sat, 2009-06-06 at 00:09 +0800, Hongsheng Zhao wrote:
>> By what means/parameters can I apply a finite temperature to my
>> system?
>>
> Dear Zhao,
> You can extend to finite temperature
in most cases, you should be
> just fine by applying a finite temperature to your atoms and using
> normal DFT.
By what means/parameters can I apply a finite temperature to my
system?
Kind regards,
--
Hongsheng Zhao
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
2009-6-6
On Friday, June 5, 2009 at 21:02, akohlmey at cmm.chem.upenn.edu wrote:
> On Fri, 2009-06-05 at 18:29 +0800, Hongsheng Zhao wrote:
>> Dear all,
>>
>> I've learned that time dependent density functional theory, but never
>> learned that how to something li
Kind regards,
--
Hongsheng Zhao
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
2009-6-5
tself can extract a
2D charge density plot for a specific plane based on the 3D one. If
so, what's the concrete steps?
Best regards,
--
Hongsheng Zhao
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
2009-4-28
iated. Thanks in advance.
Regards,
--
Hongsheng Zhao
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
2008-12-27
On Monday, December 22, 2008 at 4:32, baroni at sissa.it wrote:
> none - sb
Thanks all the helps and discussions here. I've got it by and large.
--
Hongsheng Zhao
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
2008-12-22
do not make
> any assumption, such as concerning models and/or fitting parameters.
Thanks a lot.
--
Hongsheng Zhao
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
2008-12-21
Hi all,
Some times we say ab initio, sometimes first principles. Actually,
I find in many case people use them to explain one another. But the fact may
be not the case, who can give some hints on the differences between ab initio
and first principles?
Regards,
--
Hongsheng Zhao
Xinjiang
lt to visualize. Would you give me
some hints on the tools used to visualize the point defects, such as vacancy
and interstitial configurations?
Regards,
--
Hongsheng Zhao
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
2008-
Dear users,
I use the Hf 5d2 6s2 in the uspp scheme for my research, in the pdos analysis
of my results, I can also find the Hf's p state weights in pdos analysis. Why
does this happen?
Sincerely yours,
PS The attachment is the snapshot of the p state of Hf.
--
Hongsheng Zhao
Xin
pwgui's help.
Sincerely yours,
--
Hongsheng Zhao
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
2008-8-26
__
???
http://cn.mail.yahoo.com
gap?
In detail, in the above computation, the p states are comes from Ba and O
simultaneously, so why can they only said the O 2p?
Sincerely yours,
--
Hongsheng Zhao
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
2008-8-21
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