Re: [QE-users] using mpirun -np with pwtk script

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

Re: [QE-users] Neverending geometry optimization

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

Re: [QE-users] Error in scf calculation of large number of atoms

, 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,

Re: [QE-users] roblem running pp.x

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

Re: [QE-users] roblem running pp.x

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 ___

Re: [QE-users] energy due to vacancy

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

Re: [QE-users] Scaling factor for

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 ___

Re: [QE-users] Best way to batch process xsf files

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

Re: [QE-users] units of potential

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.

Re: [Pw_forum] How to use pp.x and xcrysden to plot 3d charge density

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

Re: [Pw_forum] custum-definitions in Xcrysden: complete list of key words

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

Re: [Pw_forum] custum-definitions in Xcrysden: complete list of key words

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,

Re: [Pw_forum] Xcrysden_error

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

Re: [Pw_forum] Activate properties option in xcrysden to check structural parameters

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

Re: [Pw_forum] Alternative to Xcrysden

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

Re: [Pw_forum] Alternative to Xcrysden

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..

Re: [Pw_forum] Alternative to Xcrysden

> 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

Re: [Pw_forum] Alternative to Xcrysden

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

Re: [Pw_forum] Alternative to Xcrysden

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

Re: [Pw_forum] Fwd: vc-relax optimization of the atomic structure

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

Re: [Pw_forum] Regarding controlled dynamics

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_

Re: [Pw_forum] Fwd: Help

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

Re: [Pw_forum] Problem with PWgui-6.0

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 ___

Re: [Pw_forum] Problem with PWgui-6.0

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

Re: [Pw_forum] floating-point exceptions are signalling: IEEE_DENORMAL

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

Re: [Pw_forum] Xcrysden

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

Re: [Pw_forum] Xcrysden

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

Re: [Pw_forum] Xcrysden

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

Re: [Pw_forum] Xcrysden

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

Re: [Pw_forum] Charge analysis in QE

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