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Hi all,
I've learned that the single point energy calculation should be the
most appropriate method for any type of convergence testings (whether
that be k-point, cutoff, fine grid or cell size). I want to know if
there are keywords/flags within PWSCF for single point energy calculation?
Regard
install parallel version.
Thanks for suggestion in advance.
Vicky singh
research student
Bangalore
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e in the world
/ ? Mahatma Gandhi ?
Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn>
College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China
/Please, 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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Hongsheng:
It's just calculation='scf' in &CONTROL
http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id2933659
Mike
michael at ihpc.a-star.edu.sg
http://www.sullivan.sg/
On 26-May-2011, at 12:49 AM, Hongsheng Zhao wrote:
> Hi all,
>
> I've learned that the single point energy calculati
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>
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> * Be the change you wish to see in the world
> * ? Mahatma Gandhi ?
>
> Dr. ?ric Germaneau
>
> College of Physical Sciences
> Graduate University of Chinese Academy of Sciences
> Yuquan Road 19A
> Beijing 100049
> China
>
> * Please, 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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>>>
>>>
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>> Pw_forum mailing listPw_forum at
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Dear All,
I want to calculate the phonon dispersion-relation with matdyn.x. What
is the unit of q-points in this code (tpiba, crystal, tpiba-b,
crystal-b)??
Best Regards,
Mahdi Mirnezhad,
Guilan University, Rasht, Iran.
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Dear mohnish,
Thanks in advance for your help.
On 5/25/11, mohnish pandey wrote:
> Dear Mahdi,
> Your answer lies here:
> http://www.democritos.it/pipermail/pw_forum/2011-May/020576.html
>
> On Wed, May 25, 2011 at 6:37 PM, Mahdi Mirnezhad
> wrote:
>
>> Dear All,
>> I want to calculate the phono
On 05/25/2011 01:15 AM, mohnish pandey wrote:
> Dear Hongsheng!
> The flag is "calculation" = 'scf' for single point energy
> calculation. But I will suggest you if you want to test the
> convergence for structure then you must relax the atomic position as
> well as cell volume, because the si
Dear users,
I've just installed Quantum Espresso 4.3 and performed the tests
and cptests.
However (contrarily to what written in the comments within the scripts),
in order to get them work I had to define the environment
variables TMP_DIR and PSEUDO_DIR within the scripts check-pw.x.j
and check-
On May 25, 2011, at 11:37 , Cristian Degli Esposti Boschi wrote:
> Am I missing something or is it a minor problem with the scripts?
or maybe your are using some weird machine that does not
honor "getenv". One such machine I known is IBM BG.
PS: post from the same e-mail you used to register or
On Wed, May 25, 2011 at 11:51 AM, Paolo Giannozzi
wrote:
>
> On May 25, 2011, at 11:37 , Cristian Degli Esposti Boschi wrote:
>
>> Am I missing something or is it a minor problem with the scripts?
>
> or maybe your are using some weird machine that does not
> honor "getenv". One such machine I kno
On May 25, 2011, at 17:56 , Duy Le wrote:
> But it is weird. QE does not take TMP_DIR or PSEUDO_DIR
it uses ESPRESSO_PSEUDO and ESPRESSO_TMPDIR, if
defined and not overridden by input variables
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33
On Wed, May 25, 2011 at 11:59 AM, Paolo Giannozzi
wrote:
>
> On May 25, 2011, at 17:56 , Duy Le wrote:
>
>> But it is weird. QE does not take TMP_DIR or PSEUDO_DIR
>
> it uses ESPRESSO_PSEUDO and ESPRESSO_TMPDIR, if
> defined and not overridden by input variables
>
Right. I meant Cristian's claim
Version 4.3.1 of the Quantum ESPRESSO distribution is available
for download from the website http://www.quantum-espresso.org and
http://www.qe-forge.org. This release fixes several bugs and contains
the following improvements over version 4.3:
* Effective Screening Medium (Otani and Sugino PR
os.it/pipermail/pw_forum/attachments/20110525/fec131fd/attachment.htm
In data 25 maggio 2011 alle ore 20:27:37, Seyed Mojtaba Rezaei Sani
ha scritto:
> I don't know why. Any suggestion?
Dear Seyed,
please provide more detail if you want a serious response.
best regards
--
Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / s
Dear Hongsheng Zhao
> 2- If I can run a series of single-point energy calculations w.r.t
> different cut-off energies, k-point samplings, fine grids, cell size,
> and etc. Then look for when the energies, forces and stresses are all
> converged adequately. In this way, I'll achieve the same aim a
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In data 25 maggio 2011 alle ore 21:02:57, Seyed Mojtaba Rezaei Sani
ha scritto:
> In *.dyn0, as a ph.x output file, 16 points have been selected from my
> 6*6*6
> chosen grid. But I get just *.dyn1-9. On the other word calculations are
> done just for 9 q-points. If any more details are neede
ions for PP testing based on the reference
one? is there a strategy or some sort?
- how many configurations are enough for the test?
Thank you very much,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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ials Science & Engineering
trambui at u.boisestate.edu
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