Dear Dr. Huu Chuong Nguyën (Bob),
Thank you very much for investigating the problem further and reporting the
bug. I will look at the problem and if the incompatibility is easy to fix, I
will let you know and will forward the patches as soon as possible. Thank you
again.
Best,
Oliviero
case where the problem occur, I would be happy to have a
look and see if we can fix the problem. Moreover, if you can send me the output
of your tests I could try to see if there is any indication of a problem
already from those files.
Thanks for reporting the issue!
Best regards,
Oliviero
not guarantee on the meaningfulness
of the results.
Best,
Oliviero Andreussi
--
Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Università della Svizzera Italiana (USI) of Lugano
USI Campus, Via G. Buffi 17, 6904 Lugano, Switzerland
Emails: oliviero.andreussi
versions from 5.3.0 to 6.1.0, included. Please let me know if you have any
problem with the new version of the library, at compilation or at run time.
Thank you for you time and sorry again for the inconvenience.
Best regards,
Oliviero Andreussi
--
Senior Postdoctoral Researcher
École
ase let me know if you have any doubt or any other question concerning
Environ and its features.
Best,
Oliviero Andreussi
--
Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Università della Svizzera Italiana (USI) of Lugano
USI Campus, Via G. Buffi 17, 6
s solution water eps~80, the total dipole of the system would be a
small fraction (~0.02 times) of the dipole in vacuum.
Hope this makes sense. I have not yet looked at this problem myself, so there
may be more well-assessed answers.
Best,
Oliviero Andreussi
--
Senior Postdoctoral Resear
Dear Giuseppe,
I am not aware of any problem in running QE-6.0 with environ 0.2, I would
expect everything to run smoothly, but I have only performed basic tests, so I
cannot rule out more subtle incompatibilities. Please let me know if you find
any problem.
Best regards,
Oliviero Andreussi
Dear Xu Huang,
The command to run a pw calculation with the solvent model is indeed the one
you are using, pw.x --environ < file.in > file.out. If this is not running
properly, there may be problems with the compilation of the code. You did not
mention anything about it, so I will not rule out
ebula.wsimg.com/c3d04ee804fb1a1ddb5402d80b7c8194?AccessKeyId=ECF106C2B7F0B5C40F7B=0=1>
or in the Environ/Doc directory), and eventually you can contact me (directly
or via PWForum) if you have any problem with the module.
Best regards,
P.S. please remember to sign with your affiliation when asking questions to the
r your patient.
Best,
Rolly
On 10/04/2016 06:25 PM, Oliviero Andreussi wrote:
> Dear Rolly,
>
> There may be "physical" reason or "numerical" reasons that explain why your
> calculation explodes. The latter are easier to solve, by tuning some of the
> parameters
Dear Rolly,
There may be "physical" reason or "numerical" reasons that explain why your
calculation explodes. The latter are easier to solve, by tuning some of the
parameters in environ.in, the former are a bit more tricky and I would leave
them to a second analysis.
Roughly speaking, in a
ious trial.
Besides, I notice that I have to place the environ.in at the same
directory as with pw.x. Can I place it elsewhere instead?
I am using pw.x --environ -inp file.in |tee file.out
Thank you,
Rolly
On 09/16/2016 12:21 AM, Oliviero Andreussi wrote:
> ./install/addsonpatch.sh Environ Enviro
went wrong?
Thanks,
Rolly
PhD, Research Fellow,
Department of Physics and Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf
Of Oliviero Andreussi
Sent: Thursday, September 15
forward me the output or if you have other doubts or questions,
don’t hesitate to ask the forum or to contact me directly.
Best,
Oliviero Andreussi
--
Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Università della Svizzera Italiana (USI) of Lugano
USI Cam
Dear Ilya,
I think the discussion is quite full already, but maybe I can add a few details
on the Environ module, which may be of some use in your application, similarly
to what Giuseppe already said.
Environ allows to introduce a continuum dielectric medium in your simulation
cell, this was
as expected.
If I misreported something on how PW does things or if anyone else in the
community finds something unclear/wrong in what I reported, please let me know.
Thanks for your feedbacks,
Oliviero Andreussi
--
Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Università
on setting up the input or on
the implemented models, please don't hesitate to write to the forum or
to contact me directly.
Regards,
Oliviero Andreussi
--
Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Università della Svizzera Italiana (USI) of Lugano
USI
is significantly
different (much smaller in cp.x).
Please let me know if the above answers are not clear enough or if you
have more doubts.
Best,
Oliviero Andreussi
P.S. Please remind to sign with your affiliation, when asking questions
to this forum.
On 01/25/2016 04:08 PM, Yang, Chi-Ta wrote
d help
with the set up of the calculation, feel free to contact me.
Best regards,
Oliviero Andreussi
> On 12 Jan 2016, at 22:52, Abir Shadman <abirshad...@gmail.com> wrote:
>
> Thanks Dr. Paulatto for your reply. However about my first question, I am
> trying to relax a charged phosph
Dear Rolly,
Environ-0.1 is officially only compatible with QE-5.1, 5.1.1 and 5.1.2,
not with QE-5.2. As a matter of fact, the only source of problems is in
the file Environ/src/environ_debug.f90 where you should change
'grid_gather' into 'gather_grid' in line 29 and, similarly, in line 61
and 5.1.2, if you are using a
more recent version I could let you have the patch.
Oliviero Andreussi
Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Università della Svizzera Italiana (USI) of Lugano
Switzerland
On 10/28/2015 10:05 AM, Lorenzo Paulatto
de, even if there are already similar things under development.
Best,
Oliviero Andreussi
Senior Postdoctoral Associate
École Polytechnique Fédérale de Lausanne (EPFL) and
Università della Svizzera Italiana (USI) of Lugano
Switzerland
On 10/12/2015 02:32 PM, Niels R. Walet wrote:
> The title
-5.1.1
and QE-5.1.2, not yet with the most recent release of QE-5.2. There will
be a new release of Environ soon, that will be compatible (and have some
new features, including the possibility to restart a calculation) soon.
Best,
Oliviero Andreussi
On 07/02/2015 04:44 PM, veronica sanchez
with it are also available in the documentation section of
the webpage http://www.quantum-environment.org/documentation.html and I
would be more than happy to clarify any doubt and provide support, in
case those information were insufficient.
Best regards,
Oliviero Andreussi
Senior Postdoctoral
-payne is an alternative, just specify assume_isolated =
'makov-payne' in the namelist. Otherwise I think there are
other correction schemes for periodic boundaries implemented, try to
have a look at the assume_isolated keyword.
Best,
Oliviero Andreussi
Postdoctoral Associate, DMSE-MIT,
77
on a
different version of the DCC that do not require multigrid solvers.
Best,
Oliviero Andreussi
Postdoctoral Associate MIT-DMSE,
77 Massachusetts Ave, Office 13-4084,
Cambridge, MA, 02139 USA
Visiting Researcher, Oxford University,
Departments of Materials, Rex Richards Building,
Park Road, Oxford, Oxon
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