wtk.ijs.si/src/pwtk_tcl42E52E20Executables2F3A3Apwtk3A3Aprefix.html#robo195
Best,
Matic Poberznik
Hello everyone,
I would like to ask you, if it were possible to use mpirun -np for
parallel computation, while using pwtk script to run my calculations.
On pwtk webpage, it is stated that it
Dear Mauro,
a small trick to try sometimes when bfgs is stuck in a loop is to remove
the "prefix.bfgs" file in outdir,
Best Regards,
Matic Poberznik
--
Matic Poberznik
CNR-IOM Democritos c/o SISSA, via Bonomea 265, Trieste, Italy
On 5/12/21 12:41 PM, Mauro Sgroi wrote:
Dear
, for
convenience here is the description of the ibrav parameter in QE:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm200
Best Regards,
Matic Poberznik
--
Matic Poberznik
CNR-IOM, Trieste, Italy
On Thu, 4 Mar 2021, 7:00 pm 박민규, <mailto:minkyup...@ulsan.ac.kr>> wrote:
Dear Pooja,
I'm sorry,
I replied to quickly, I tested the output that you attached without
defining the outdir and it worked just fine, so the reason is likely
some hidden character as others have suggested.
Best Regards,
Matic
--
Matic Poberznik
J. Stefan Institute, Jamova 39, Ljubljana, Slovenia
l-for-ljubljana-qe-summer-school/-/blob/master/post-install/post-install-qe2019.sh
|
|
|
|pay particular attention to the modification to .bashrc beginning after
line 115.
|
Best,
Matic
--
Matic Poberznik
J. Stefan Institute, Jamova 39, Ljubljana, Slovenia
___
est you go with the former option and just specify
CELL_PARAMETERS alat and keep the celldm(1) value in the namelist.
Hope this helps,
Best Regards,
Matic
--
Matic Poberznik
J. Stefan Institute, Jamova 39, Ljubljana, Slovenia
___
Quantum ESPRESSO is
h of 5 \AA , changing A in
this case results in cells of different dimensions (btw, alat stands of
"a lattice parameter")
Hope this help in any way,
Best Regards,
Matic
--
Matic Poberznik
J. Stefan Institute, Jamova 39, Ljubljana, Slovenia
___
etter tool out there?
This will remain an issue however, because xcrysden still requires a
window to print the structure. I guess you could run it on a cluster
with X-forwarding and take a (coffee) break while the structures are
being printed.
I hope this helps in any way,
Best Regar
lowing ref. Is it per unit volumn ?
>
All output quantities are in ATOMIC (RYDBERG) UNITS unless
otherwise explicitly specified.
link:
https://www.quantum-espresso.org/Doc/INPUT_PP.html
the conversion factor to eV is however:13.605691930242388 eV/Ry
Best Regards,
Matic
--
Matic Poberznik
J.
3 or output_format = 5 and
fileout = 'your.xsf';
also note that the file can be rewritten in the desired format from the
pp generated file with pp.x using the inputpp keyword (inputpp='out' in
your case because of the name you originally specified for the
"filplot" keyword).
Be
Sorry I made a mistake;
what you are looking for so that the cell isn't displayed is
set myParam(FRAMERODF) 0.0
and not:
set myParam(FRAMELINEWIDTH) 0
The rest should be OK,
Best,
Matic
--
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
lts file description (
a little bit lower on the page)
I suppose you are looking for:
Custom_definitions:
set atmRad(11) 0.5
# line-width of crystal cell's frames
set myParam(FRAMELINEWIDTH) 0
Xcrysden_defaults:
*Viewer*activeBackground: #ff
hope this helps,
Best Regards,
Dear Sudha,
> Dear Experts
> I am trying to install Xcrysden software in ubuntu 16.04, I got the
just try:
sudo apt-get install xcrysden
Best Regards,
Matic
--
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
___
Pw
and then opened in xcrysden via Tools -> Data Grid. Hope this helps
Best Regards,
Matic Poberznik
--
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
8.5 should appear, after i installed this it worked. Again sorry
for the mistake as for the other machine I don't know where the problem
lies.
Best Regards,
Matic
2017-07-23 8:43 GMT+02:00 Rajesh <creativeidlemi...@gmail.com>:
> Dear Matic
> I also tried the same procedure on other
xcrysden-1.5.60-bin-shared/).
./xcrysden
So in the end I am unable to reproduce your problem, could you try these
steps and let me know how it goes?
Best Regards,
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
2017-07-22 15:41 GMT+02:00 Rajesh <creativeidlemi..
> But dont get any xcrysden window.
I'm not sure it seems everything should be ok. Are you sure you started
it from the xterminal?
i.e. after typing startx a new terminal should appear, and xcrysden
should work from there.
Best Regards,
Matic
--
Matic Poberznik
J. Stefan Institute, Jam
Dear Rajesh,
> Dear Matic,
> I am trying since last 20 days to compile xcrysden on windows 8.1 using
> cygwin but always fails. Can you please guide me which version should be
> compiled cygwin or semishared? And how to install using apt cygwin
> utility and xcrysden through
y is i think by using the apt-cyg utility.
If you encounter any issues please write to the xcrysden mailing list
(http://www.democritos.it/mailman/listinfo/xcrysden),
hope this helps,
Best Regards
Matic
--
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljublja
typically ecutrho must be
increased as well. Here is an example of how to test convergance:
www.tcl.t.u-tokyo.ac.jp/pdf/2014_lm/1st_day_pm.pdf
I suggest that you do more "google" research and then post a more
specific query to this forum if you encounter any issues.
Best Regards,
Matic P
d
assume_isolated is needed in this case as long as your vacuum is large
enough so that there is no interaction between the periodic slabs.
Hope this helps and best regards,
Matic
--
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
___
Pw_
1.679802.908500.07000
0.00.0 20.0
>> det(cellp)
ans = 0
Hope this helps,
Best Regards,
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
r/website/using-cygwin-gitk-broken/?lang=en
if the issue persists please print out a detailed list of the tcl/tk
related packages you have installed, so that I can try to reproduce the
issue.
Best regards,
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
___
e.com/pw_forum@pwscf.org/msg30957.html
Hope this helps.
Best regards,
Matic Poberznik
--
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
Dear Uttam,
>
> running the scf calculation...Note: The following floating-point
> exceptions are signalling: IEEE_DENORMAL
I think the question was already answered here:
http://qe-forge.org/pipermail/pw_forum/2015-November/108481.html
Best regards,
Matic
--
Matic Poberznik
I'm sorry, I don't know but it works for me. I have the $PATH variable
configured like this (line from .bashrc file):
export PATH=/home/matic/xcrysden-1.5.60/:/home/matic/src/PWgui-5.1.1/:$PATH
i.e. only the top directories are needed. Can you paste the output of the
command:
echo $PATH
Also
I'm sorry I made a slight error in the previous email, the path should
point to the xcrysden shell script (which is used to run xcrysden).
Simply add the directory where the ./xcrysden command works to the $PATH
variable and it should work.
Best regards,
Matic
--
Matic Poberznik
J. Stefan
bashrc
in the terminal to implement the changes. If it works you should be able
to run xcrysden by simply typing:
xcrysden
in any directory and PWgui should be able to find it.
I hope this helps,
Best regards,
Matic
--
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Sl
om the terminal?
Best regards,
Matic
--
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
these coordinates do not match those in your input file (i.e.
the first coordinate would be 0.247414 in alat units) why that is I
don't know, perhaps check how the scf.out read the coordinates (or if it
is a relax run check the final set of coordinates).
Hope this helps,
Best regards,
Matic
Matic Poberznik
30 matches
Mail list logo