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

> 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

requirements, make sure that you are running xserver, i.e. type startx before trying to run xcrysden. also make sure that the path to the xcryden execution script is added to your $PATH variable, so that you can run it from anywhere. If you have any further issues let me know, Best Regards, Matic --

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 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