Re: [QE-users] Why does the difference between VASP and QE, even though they are BOMD theory

On Wed, 2018-04-11 at 11:19 +0530, Venkataramana Imandi wrote: > Dear QE users, > > Simulation cell parameters are same in the VASP and QE. In both > cases, simulation started from the same input structure. > I am using 6.2.1 version of QE. > QE: I used the BFGS for geometry optimization,

[Pw_forum] PWgui Locate Error

On Wed, 2011-11-30 at 13:49 -0800, W2AGZ wrote: > As far as I can tell, all my tcl/tk libs are current. > > * > > > > ERROR: failed to locate object from identifier path_inter_nimages Thanks for reporting this. The reason seems to be related

[Pw_forum] using ev.x

Let me just add one more item about bulk modulus. >From time to time I see the bulk modulus written with too many significant digits, e.g. 179.3 GPa. Due to the fact that it is a second derivative calculated numerically and due to a signal/noise that Stefano mentioned, it is a sensitive

[Pw_forum] << Importing atomic coordinates in PWgui >>

On Tue, 2009-09-15 at 09:53 +0200, Lorenzo Paulatto wrote: > In data 14 settembre 2009 alle ore 19:01:17, I. Camps > ha scritto: > > Well, my questions is: which is the format for the file with the atomic > > coordinates to be imported in PWgui? > > > Dear I., > after a couple of tries I

[Pw_forum] About gaussian cubic format

On Wed, 2009-10-28 at 16:55 +0100, Lorenzo Paulatto wrote: > In data 28 ottobre 2009 alle ore 16:49:42, saqib javaid > ha scritto: > > i found that > > inter atomic distances are the same as in SCF input file, but origin for > > plotting has changed. I hope i am clear enough this time... > >

[Pw_forum] About gaussian cubic format

On Wed, 2009-10-28 at 17:40 +0100, saqib javaid wrote: > with regards to the Tone comments, infact i am using guassian cubic so > that i can do bader population analysis. Would you share the info of how you do the Bader analysis? Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39,

[Pw_forum] About gaussian cubic format

On Thu, 2009-10-29 at 10:52 +0100, Paolo Giannozzi wrote: > Tone Kokalj wrote: > > > Would you share the info of how you do the Bader analysis? > > maybe it is already shared I added the following paragraph > a few days ago to the user guide: Paolo - thank you for the

[Pw_forum] Xcrsyden

On Thu, 2009-03-05 at 12:51 -0800, ?lvaro Alves wrote: > > Hello All. I got to the spin polarization using pp.x, creating a file > with extension xsf. However when trying to open in Xcrysden, the > system is deformed. How to solve this? > How deformed? Without appropriate info (i.e.

[Pw_forum] xcrysden+cygwin can't display relax process

On Fri, 2009-03-13 at 09:04 +0100, Paolo Giannozzi wrote: > Dr. Shu-jun Hu wrote: > > > The string '0 0 0' means the position of corresponding ions has been > > fix. When > > such strings have been removed from the output file, the whole relax > > process can > > be displayed correctly. I

[Pw_forum] Installation of PWgui

On Mon, 2009-03-16 at 14:29 +0100, Carlo Nervi wrote: > Dear all, > perhaps it's a dumb question, but I cannot run PWgui. > The following packages are installed in my linux Gentoo: > > tcl-8.4.18 > tk-8.4.18 > itcl-3.3-r1 > itk-3.3-r1 > iwidgets-4.0.1 > > If I understood correctly sources should

[Pw_forum] Error in User Guide - ibrav

On Fri, 2009-03-20 at 09:02 -0300, also at if.ufrj.br wrote: > Hi, Lex, > > When I specify the atomic positions in terms of the crystal basis vectors > I get the wrong distribution of atoms (as seen e.g. in xcrysden). Make sure you are using the latest version of it, because some of the centered

[Pw_forum] internal position after relax

On Mon, 2009-03-30 at 09:21 +, Djani Ait Aissa Hania wrote: > > dear all, > after the relaxation of my structure, I noticed the position of one > oxygens atom along the z-direction became greater than celldm(3) wich > is physically impossible. > celldm(3)=2.992 > O(0.2981 0.7355 2.9597)

[Pw_forum] internal position after relax

On Mon, 2009-03-30 at 11:32 +0200, Tone Kokalj wrote: > On Mon, 2009-03-30 at 09:21 +, Djani Ait Aissa Hania wrote: > > > > dear all, > > after the relaxation of my structure, I noticed the position of one > > oxygens atom along the z-direction became

[Pw_forum] (2) about the logical parameter "use_masses" in IONS card

On Mon, 2009-03-30 at 21:59 +0800, lfhuang wrote: > Any original papers or good papers on the parameter "use_masses" ? There is no paper on use_masses (as far as I know). Normaly one does not need to use use_masses. This parameter was added out of experience with some systems for the quick-min

[Pw_forum] Error with Xcryden for view input and output of pwscf file

On Sun, 2009-02-01 at 18:53 -0800, loc duong ding wrote: > Dear all user, > > I have a problem when using Xcrysden to view input and output file of pwscf. > The error i got was: > > wrong # args: should be "pwInputPreset file" You will need to provide more info! How did you load the file

[Pw_forum] problem with ibrav=13 again

On Wed, 2009-02-04 at 10:42 +, hania djani-ait aissa wrote: > Dear all, > i am doing calculation on C2/m monoclinic base centered structure. > Infortunately, things don't work;no symmetry in the output and weird > structure viewed bu Xcrysden. As for the xcrysden, it is important to use 1.5.*

[Pw_forum] problem with ibrav=13 again

On Wed, 2009-02-04 at 11:23 +, hania djani-ait aissa wrote: > Dear all, > thank you for your quick reply, the structure should look as stacked > multilayers of Bi2O2 slabs and perovskites ones along a-axis. i will > use the latest version of Xcrysden and check if the problem still > persist.

[Pw_forum] Error: while making mpeg/gif movie using xcrysden-bin-static (version 1.4.1)

On Tue, 2009-02-17 at 12:41 +0530, Raj Pandey wrote: > Dear PWSCF developers and users, > > I am using xcrysden (XCrySDen-1.4.1bin-static). I have also installed > whirlgif, and mpeg_encode (/usr/bin). When I am trying to make a mpeg > or gif movie from "file.axsf" (about 152 coordinate steps), I

[Pw_forum] band and dos input files in xcrysden

On Thu, 2009-02-19 at 23:48 -0300, Eduardo Ariel Menendez Proupin wrote: > Hi Tone, > > Do you have plans to add the capability in PWGUI to generate inputs > for bands.x and dos.x ? Actually, I didn't have, but this can be easily done. Due to your request I will do so in the future. > It would

[Pw_forum] band and dos input files in xcrysden

On Sat, 2009-02-21 at 13:05 -0300, Eduardo Ariel Menendez Proupin wrote: > One simple idea is to add a submenu to the menu "File/New from here" > So, if I have an open pw.x input, when I select "File/New from here" > it will make the new file inheriting all the properties: in this case > outdir

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

DEN_SCRATCH. A very bad idea. Thatwhy the "Y" directory is created in current directory. Please set XCRYSDEN_SCRATCH as absolute pathname, e.g., something like /scratch/$USER/xcrys_tmp Regards, Tone -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822)

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

CRYSDEN_TOPDIR/scripts: > $XCRYSDEN_TOPDIR/util" This definition is not compatible with "error couldn't change working directory to "Y/xc_23632" Can you execute: env | grep XCRYSDEN You should get something like: XCRYSDEN_TOPDIR=/disk2/jdong/xyh/XCrySDen-pre1.5bbin-static XCRYSDEN

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

till get "Y/xc_***: no such file or directory" message or is the message different now? or does it says: "/disk2/jdong/xyh/xcrys_tmp/xc_***: ... no such file or directory" If it is the latter, it can be the problem related to write permission of /disk2/jdong/xyh/xcrys_tmp or to full disk.

[Pw_forum] xcrysden problem "error couldn't change working directory to "Y/xc_23632": no such file or directory

ke a relative paths. From which dirrectory you executed "ls" command? What about the owenrship of scratch directory. On onw machine it is jdongh:phys on the other xyh:xyh. Note that each user should create its own scratch directory. Regards, Tone PS: Let us try to solve this via priv

[Pw_forum] Bug in axsf generation?

s to conform to the standard. However, as soon as I > load the file with the command: > > xcrysden --axsf c6h6.axsf > > I get the following output Please provide your c6h6.axsf file, and then somebody may help you. Regards, Tone -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana

[Pw_forum] On making a *.axsf file with XCrySDen

ither people ask question on pw_forum or directly to me. But otherwise xcrysden forum should be the appropriate target. Regards, Tone -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822)

[Pw_forum] XCRYSDEN problem readinf PW4 output

able > to work in this case. > You can find the modified code here: > http://cdm.unimo.it/home/fisica/rosini.marcello/scr.tar.gz Very good! Regards, Tone -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822)

[Pw_forum] Bug in axsf generation?

eive the atom-deleted warnings! Either your original cp.x file already contains massy structure, or the cppp utility has a bug (i never used the latter). Regards, Tone -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822)

[Pw_forum] how to visual the lattice consistant use xcrysden ?

sualize isosurfaces/contours (e.g. charge density), you will use: Tools->Data Grid menu. -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822)

[Pw_forum] XCrysDen & Animation Capture

On Sun, 2011-11-06 at 11:50 -0500, Axel Kohlmeyer wrote: > hi paul, > > On Sat, Nov 5, 2011 at 8:46 PM, W2AGZ wrote: > It seems that the mpeg_encode and whirlgif packages are no > longer available for XCrysDen, and their old source codes are > ?un-make-able,? at least

[Pw_forum] NEB Convergence Problem

On Sun, 2011-11-06 at 18:33 -0500, Vic Bermudez wrote: > Greetings All, > > I'm struggling with a NEB calculation, and I wonder if someone can > advise > me. I first converged the path using NEB without CI. This took many > iterations (810 to be exact), but it got there in the end. I then

[Pw_forum] NEB Convergence Problem

Quoting Vic Bermudez : > The potential energy > surface I'm faced with can't really be modeled as a simple IS --> TS > --> FS progression. I > don't think that it would be acceptable to force it to fit such a > simple scheme, even if that were possible. Nothing is forcing you to adopt a too

[Pw_forum] charge density output format from pp.x

On Mon, 2011-04-04 at 16:25 -0300, jorge.gallardo at cab.cnea.gov.ar wrote: > > you can extract the charge density (with pp.x) in a number of different > > formats. For the relation between indices and positions in real space: > > http://www.quantum-espresso.org/user_guide/node23.html > > > >

[Pw_forum] Quantum ESPRESSO release 5.0

On Mon, 2012-05-14 at 11:06 +0200, Layla Martin-Samos wrote: > Version 5.0 of the Quantum ESPRESSO distribution is available for > download from the website http://www.quantum-espresso.org . This > release contains the following improvements over previous versions: Layla, the PWgui tarball is

[Pw_forum] PWgui

On Fri, 2012-01-20 at 14:46 +0530, sampath kumar wrote: > Dear all > I am using PWgui stand alone vesion unable to open pw.x inputfile to > edit . The error showing like this > ERROR: failed to locate object from identifier path_inter_nimages This error has been fixed. You may re-download pwgui

[Pw_forum] Fwd: xsf to pwscf input

On Thu, 2012-01-26 at 10:51 +0100, Gabriele Sclauzero wrote: > > Hello Payam, > > > > > > there is something doing that in the PWTK program by Tone > > Kokalj, see http://pwtk.qe-forge.org/ and search for XSF in the > > webpage. > > You could s

[Pw_forum] xsf to pwscf input

On Wed, 2012-01-25 at 18:54 -0600, Payam Norouzzadeh wrote: > Hello QE users > Is there any way,software,.. to convert xsf file formats(readable by > Xcrysden) to input file for PWSCF( just crystal structure and atom > coordinates)? I noticed I have a shell script that does the job. Regards, Tone

[Pw_forum] write a xsf file using pwi2xsf.sh

On Thu, 2012-02-09 at 13:00 +, dt378 at bath.ac.uk wrote: > I have just started to use Espresso so I apologise if my question is a > bit silly. > I would like to convert my input file in a xsf format but I can't. > > This is the error it punch out: > " > chpc-aw7:zns davidetiana$

[Pw_forum] Error Installing XCrysden

On Mon, 2011-05-09 at 14:13 -0500, swapnil chandratre wrote: > Hi, > > > I am trying to install XCrysden 1.5.23, i receive the error, > > > ./xcrysden: line 224: /home/./bin/xcrys: No such file or > directorym > what could be wrong. Please address next time such questions to xcrysden

[Pw_forum] Strange message when running the svn version of pwgui for the first time.

On Wed, 2011-06-08 at 14:00 -0400, Hongsheng Zhao wrote: > and now, typing the command ./pwgui to run it and meet the following > messages: > > > werner at debian:~/espresso/espresso/GUI/PWgui$ ./pwgui > > == >This is PWgui version:

[Pw_forum] Strange message when running the svn version of pwgui for the first time.

On Wed, 2011-06-08 at 18:11 -0400, Hongsheng Zhao wrote: > Thanks for your explains. When I issue the > "make cvsinit" command, I'll meet some error messages as follows: > > werner at debian:~/GUI/PWgui$ make cvsinit > cd doc/pwdocs; make > make[1]: Entering directory

[Pw_forum] Strange message when running the svn version of pwgui for the first time.

On Wed, 2011-06-08 at 18:42 -0400, Hongsheng Zhao wrote: > On 06/08/2011 06:20 AM, Tone Kokalj wrote: > > Apparently you svn-downloaded only a GUI/ directory of the whole > > espresso distribution. You need to svn-checkout the whole espresso, > > because the pwgui de

[Pw_forum] Compatibility between XCrySDen and Quantum ESPRESSO

On Wed, 2011-06-15 at 10:22 -0700, Izaak Williamson wrote: > Hello everyone, > > I use XCrySDen frequently to view my structures built with Quantum > ESPRESSO. When I open old relax output files in XCrySDen that were > produced with espresso-3.2.3, I can view "latest coordinates" or "all >

[Pw_forum] Compatibility between XCrySDen and Quantum ESPRESSO

On Sat, 2011-06-18 at 13:15 +0800, Hongsheng Zhao wrote: > On 06/17/2011 07:28 PM, Tone Kokalj wrote: > > Why don't you try with the new version: > > http://www.xcrysden.org/download/xc-1.5.24-linux_x86_64-semishared.tar.gz > > When can I obtain the precompiled version for

[Pw_forum] printing wavefunction on real grid

On Tue, 2009-08-04 at 11:11 -0700, vtmtrinh at caltech.edu wrote: > Dear Lorenzo, > > Thank you for your help. I am still confused (I may be dump :-)). > Yes, I agree that wavefunction at Gamma is real and thus will have a sign > with it. However, |psi|^2 is a positive quantity. If we multiply

[Pw_forum] problem in running PWgui

On Thu, 2006-11-09 at 09:19 +0530, Munima Bora Sahariah wrote: > Hi, > > I am trying to run PWgui in my Linux 2.4 system and is having the following > problem > > 1. it says > > == > This is PWgui version: 3.1.1 >

[Pw_forum] how to specify atoms in a plane by XCrySDen?

On Sat, 2005-05-28 at 17:17 +0430, Mahmoud Payami wrote: > Dear Tone, > > I wonder if the feature to specify atoms in a plane by XCrySDen is > implemented. > I would highly appreciate if you please help to somehow manage this problem. I do not understand what you mean by "specify atoms in a

[Pw_forum] How can I get a 3D Fermi Surface after PWSCF calculation

On Tue, 2005-05-31 at 09:45 +, Paolo Giannozzi wrote: > On Tuesday 31 May 2005 02:34, ? ?? wrote: > > > I have been wondering how to get a 3D/2D fermi surface after > > my calculation of band structure, but I don't know how to do. > > have a look at XcrySDen: http://www.xcrysden.org/ In

[Pw_forum] how to specify atoms in a plane by XCrySDen?

On Tue, 2005-05-31 at 15:20 +0430, Mahmoud Payami wrote: > Dear Tone, > I just mean that specifying 3 non-collinear atoms defines a plane that > include lots of atoms. I just need somehow to highlight those atoms lying on > this surface. If your system is a surface (slab), you can use the menu

[Pw_forum] run pwgui

On Sat, 2012-03-03 at 08:23 +0330, samad zare wrote: > hello > i install pwgui successful but when i want run a example of pwscf i > see this error > > couldn't execute "pw.x": no such file or directory > couldn't execute "pw.x": no such file or directory which means you did not setup the

[Pw_forum] Rydberg to KJ/mole

On Wed, 2012-03-21 at 14:21 +0100, Guntram Schmidt wrote: > Hello together, > > I'm sure, this question has been already asked - but lacking a search > function for the pw_forum and not having found something using google, > I'm urged to ask this question to the list: > > How do I convert the

[Pw_forum] xcrysden

On Tue, 2012-03-27 at 11:38 +0100, ramzi alaya wrote: > Dear all, > > > I have a file input structure Zinc blenbe relaxed, do I draw this > structure with xcrysden? > Can you help me out? You would like to visualize the structure from your pw.x input file or what? If so you may try with:

[Pw_forum] fileutil ?

On Mon, 2009-06-15 at 05:48 -0400, Nicola Marzari wrote: > > > Dear All, > > > 1) if I try to generate the documentation files for QE (make all in > dev-doc) actually in doc-def/ > ... I get an error message about missing the fileutil package > (see error lines below). I have

[Pw_forum] server for PWgui and Xcrysden downloading is off, please check it out

e in Ljubljana (Slovenia), > where the servers are located. It should be a temporary problem. Actually, it was a paranoid firewall problem (caused by a new firewall installation by the IT people at my institute). The server is (should be) reachable again. I apologise for the inconvinience. Regard

[Pw_forum] no access to the K-point mesh and shift

l (the last link also contains the pre-compiled binary executable) Regards, Tone -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822)

[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.

linux_x86_64-semishared.tar.gz Regards, Tone -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822)

[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.

en.org/download/xc-1.5.17-linux_x86-shared.tar.gz Regards, Tone -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822)

[Pw_forum] Question on the tools used to visualize the point defects, such as vacancy and interstitial configurations.

onally you may also change the "Function type" to some other function, which will render vacancies slightly different. Play with all paremeters on that window as long as you are not satisfied. ( short info about molecular surfaces in xcrysden: http://www.xcrysden.org/doc/modify.html#molecul

[Pw_forum] xcrysden error:***.rx.in is not pwscf input file

On Tue, 2007-11-27 at 17:00 +0800, xu yuehua wrote: > hi everyone: > I have complete the relaxed work ,and want to see the details ,but > when i put my input file **.rx.in into crysden ,and the error message > says:**,rx.in is not pwscf infut file ! How can anybody say? It is impossible to say

[Pw_forum] xcrysden error:***.rx.in is not pwscf input file

On Tue, 2007-11-27 at 21:19 +0800, xu yuehua wrote: > ok .i will put my ***.rx.in here :i put it into XCRYSDEN.BUT > THE ERROR SAYS::**,rx.in is not pwscf input file ! On my computer xcrysden says: invalid number: incomprehensible list input apparent state: internal I/O lately reading

[Pw_forum] Questions about plotting

On Thu, 2007-11-29 at 19:01 +0100, glevita at units.it wrote: > Second: being unable to extract easily manageable numerical values out > of the XSF file obtained for some |Psi^2|, I decided to create a > series of one dimensional plots, related to vectors parallel to the > molecular axis,

[Pw_forum] Confused on nat definition

On Thu, 2006-05-11 at 07:08 -0400, Luke Thulin wrote: > Thank you for the clarification, it makes fine sense to me. The > original problem I am having is that I'm trying to input the titania > antase structure. It is fairly complicated, but I found a source, >

[Pw_forum] help install PWgui

On Thu, 2011-01-27 at 11:42 +0200, Battal Gazi YAL?IN wrote: > Dear Tone, my pc is 32 bit, If your OS is 32bit, it's clear 64bit applications will not run. Please, install this 32 bit packages: http://www-k3.ijs.si/kokalj/pwgui/download/pwgui-linux-x86.tgz

[Pw_forum] Increasing FFT grid for charge density analyses

On Tue, 2011-08-02 at 10:38 +0200, Sven Heiles wrote: > In order to check for the convergence of the Bader charge I have to > change the grid which is > plotted to the cube file. > > As far as I understand the input I do that by changing nx,ny,nz. If I do > so no matter if I use 40,40,40;

[Pw_forum] proplem with PWgui

On Thu, 2005-03-10 at 18:55 +0300, Konstantin Mineev wrote: > Hi. > > Please help me with my trouble. > after being installed and loaded, my PWgui interface rejected to do > any calculations. I loaded several examples, and clicked calculate, > but the answer was the same^: "wrong #

[Pw_forum] Xcrysden

On Fri, 2009-04-03 at 17:13 +0530, S. K. S. wrote: > Dear Users, > > I have a couple of questions regarding Xcrysden. > 1. Usually xcrysden files use the following format: > > PRIMVEC > 5.52460788000.000.00 > 0.003.90648780400.00 >

[Pw_forum] Xcrysden

On Fri, 2009-04-03 at 19:04 +0530, S. K. S. wrote: > Dear all, > > Thanks a lot for your kind and helpful reply. > Few things about Xcrysden are yet to be known. > > 1. Now I can print the thermometer after installing > ImageMagick. However, it prints the thermometer > separately. Please have a

[Pw_forum] what's the unit of charge density

On Sat, 2009-04-11 at 15:15 +0800, vega lew wrote: > Dear all > > I just ploted the 3D charge density using pp.x code. And XCRYSDEN was > used for displaying the 3D isosurface of charge density. When I set > the isovalue for different number, such as 0.15 or less, I fould the > overlap of

[Pw_forum] how can I create a supercell in PWSCF?

On Fri, 2009-04-24 at 16:41 +0200, pc229 at kent.ac.uk wrote: > It doesn't. Xcrysden let me only visualize the output structure > without manipulate it. This is true. > I can create the supercell using the command unit repetition but I > can export the final structure. Should I do it by hand?

[Pw_forum] how can I create a supercell in PWSCF?

On Fri, 2009-04-24 at 17:07 +0200, Lorenzo Paulatto wrote: > this is nice, I have used it a couple of time myself, it has a couple of > minor drawback though that you have to be aware of: > 1. the new atomic positions will be in angstrom units not a big problem, because one may use

[Pw_forum] About NEB restart

the outdir/prefix_6 directory, and restart the calculation. In your particular case that would be: rm -rf /home/olh/tmp/O2-pt111-neb_6/* Regards, Tone Kokalj -- J. Stefan Institute, Ljubljana, Slovenia

[Pw_forum] PWSCF 3.0 and XCrysDen 1.4.1

Paolo Giannozzi wrote: >On Friday 27 January 2006 20:49, Nichols A. Romero wrote: > > > >>Has anyone observed incompatibility problems between PWSCF 3.0 and >>XCrysDen 1.4.1? For me, it works on some output files, but never >>consistently. The awk parser seems to either generate an error, or

[Pw_forum] Whirlgif

On Sun, Nov 28, 2004 at 01:26:45PM +0330, Mahmoud Payami wrote: > Dear Tone, > > Where can I find "whirlgif" executable file? Well, the source is available from: http://www.danbbs.dk/~dino/whirlgif/ For Debain based Linux systems, you can simply do: apt-get install whirlgif You can also get

[Pw_forum] Whirlgif

On Mon, Nov 29, 2004 at 03:39:30PM +0330, Mahmoud Payami wrote: > Dear Tone, > > Thank you very much for your reply. Last night I downloaded the second > choice (rpm) and installed. But I could not make an animated gif from the > output of running pw.x with 'relax' (i.e. example 03). I would

[Pw_forum] Whirlgif

On Mon, Nov 29, 2004 at 06:20:09PM +0330, Mahmoud Payami wrote: > my "whirlgif" is also in /usr/bin so i did not change the custom-defs. > I obtain a lot (say some 10) of gif files named anim-x.gif (x=0,1,2,3,..) > using the arrow key pointing to the right and clicking repeatedly until it >

[Pw_forum] visualizing results of molecular dynamics using XCRYSDEN

On Sat, 2012-04-14 at 20:28 +0100, Elie M wrote: > Dear all, > > > I am testing the molecular dynamics package on monolayer graphene: the > molecular dynamics I am doing is simply "calculation= 'md', using > pw.x; Is there a way to visualize the output using XCrySDEN or is this > option only for

[Pw_forum] Improve convergence, slab and electric field.

On Thu, 2010-09-02 at 08:38 -0500, joaquin peralta wrote: > Thanks, i obtain more fast convergence for 1V/A, but ... > > If I use the previous results from 1V/A in order to calculate an > increase in the Field i obtain fluctuation in the energy. > > total energy =

[Pw_forum] NEB procedure

Dear Ettore, putting intermediate images will not help to locate the presumable maximum in your case. (increasing the num_of_images may help though, but even that can be insufficient if transition state is very close to final state) Intermediate images are used to do a better initial guess of

[Pw_forum] charge density plot in xcrysden

On Wed, 2011-09-21 at 15:37 -0600, Tram Bui wrote: > Dear Everyone, > I have an output file of the SiC bulk charge density (bulk.xsf). I > open it using xcrysden and do data grid to get the display of > color-plane and isoline, etc. I'd also like to make the isoline with > different color

[Pw_forum] Error with Xcryden for view input and output of pwscf file

On Tue, 2010-05-04 at 11:15 -0400, josepht at chips.ncsu.edu wrote: > Instead, the error occurs > when any parent directory containing the input file has been given a name with > spaces. > > e.g. load attempt of output file located in: > > /HOME/JT/QE/QUANTUM\ ESPRESSO\

[Pw_forum] Error with Xcryden for view input and output of pwscf file

On Wed, 2010-05-05 at 10:31 +0200, Tone Kokalj wrote: > I believe having a whitespace in directory name is not a very smart idea > under Unix. It may break many scripts. > > Nevertheless I adapted xcrysden script, and now it seems to be able to > deal with it (at least it works

[Pw_forum] PWgui-5.0.2 error

On Tue, 2013-10-15 at 01:45 -0700, Jeffrey De Lile wrote: > Dear PWgui users and developers, > > > I am using Ubuntu 12.04lts version and try to launch PWgui after > installation, however, there is this error appear while launching; > vampire at vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2$

[Pw_forum] PWgui-5.0.2 error

On Tue, 2013-10-15 at 05:15 -0700, Jeffrey De Lile wrote: > Dear Tone, > Thanks for your suggestion. However, it still give me the same error > I have bin in PWgui-5.0.2 : > vampire at vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2$ ls -a > . COPYINGINSTALLpwgui_reformat

Re: [Pw_forum] command line for pwo2xsf.sh

On Wed, 2015-10-21 at 07:34 +, Jaret Qi wrote: > Why I got this error: ERROR: error reading Forces records, > when I se the command : pwo2xsf.sh -oc sc.out > sc1.out. The original > file looks Ok! Can you provide your output file? Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova

Re: [Pw_forum] Fw: visualizing structures in xcrysden

On Wed, 2015-10-21 at 08:34 +, Jaret Qi wrote: > > > On Wednesday, October 21, 2015 2:27 AM, Jaret Qi > wrote: > > > Hello Quantum Espresso users, > I've got a question about visualizing a structure using xcrysden. > From xcrysden I choose Display >>unit of

Re: [Pw_forum] question about small benchmark and pwgui

On Tue, 2015-11-10 at 16:41 +0200, mohammed shambakey wrote: > 2- I can successfully run pwgui on a local UBUNTU machine. But when I > try to run it remotely on a CENTOS 6.7 machine (I logged in with ssh > -X), it gives me the following error: > > ./pwgui.tcl: line 28: syntax error near

Re: [Pw_forum] Problem with visualization of pw.x output using XCrysden

On Tue, 2015-11-17 at 14:19 +0100, liyinc...@gmail.com wrote: > Dear QE community, > > I encountered a strange problem with visualization of pw.x output > using XCrysden. I was visualizing the final structure after geometry > optimization using Xcrysden. When the coordinates of atoms shown in

Re: [Pw_forum] bfgs optimization not going anywhere

On Thu, 2015-11-26 at 07:24 +0100, Matej Huš wrote: > Found the culprit! > When I turned off the dipole correction, the system converged. Your vacuum thickness was indeed much too thin for the dipole correction. I am surprised that you even achieved the SCF convergence. Roughly, the vacuum

Re: [Pw_forum] XCRYSDEN Primitive cell: Reg

On Tue, 2016-01-19 at 13:48 +0530, Suresh A wrote: > Dear All, >     Herewith I have included two primitive cell input filefor anatase > strucutre. Between them XCRYSDEN shows correct structure for file one where > atomic positions are in angstrom unit and for another structure it shows

Re: [Pw_forum] NEB Image Continuity

On Sat, 2016-01-23 at 09:44 -0500, Vic Bermudez wrote: >  > I've checked my reaction path by viewing the .axsf output file in > XCrysDen > with the setting Display -> Unit of Repetition -> Translational > Asymmetric > Unit. I don't see any problem with atoms jumping by one unit-cell > vector >

Re: [Pw_forum] xcrysden site

On Tue, 2016-05-03 at 14:05 -0300, pmore...@ifi.unicamp.br wrote: >  Dear PW users. > >  Sorry for the question is not related to QE. But I imagine the most > of > you are xcrysden users. > >  I am trying to connect to the xcrysden.org, but it is down. Does > anyone > konw any problem with the

Re: [Pw_forum] problem in running pwgui-5.4.0

On Sat, 2016-05-07 at 16:56 +0530, Muthu V wrote: > Dear Users  > I am trying to run pwgui. but it is showing the following error. i > have checked in previous forum mails and as directed by paolo i > checked for itcl and itk. everything are upto date, but still getting > this error. can you spot

Re: [Pw_forum] PWneb reads coordinates of images incorrectly

ermediate images are the "points" on this equidistant segmented linearized path, which implies that the so generated images will not coincide with the input specified images, unless you precisely calculated your intermediate input images using this algorithm.  Best regards, Tone Kokalj P

Re: [Pw_forum] Visualizing Quantum Espresso

n displayed one at a time with "arrows". For the description of the dynmat.x program and its input, see the beginning of PHonon/PH/dynmat.f90 source file. Best regards, Tone Kokalj --  J. Stefan Institute, Jamova 39, 1000 Ljubljana, Sloveni

[Pw_forum] (no subject)

On Wed, 2013-12-11 at 11:44 -0800, Reza Behjatmanesh-Ardakani wrote: > Unfortunately, our languages are not the same. I talk about > conventional cell, but you talk about primitive cell. My problem is > about P.B.C. in the code. Actually, it does not matter to which cell you refer, the concept

[Pw_forum] Order of Total Energy in SCF calculations

On Fri, 2013-12-20 at 16:07 -0500, Manu Hegde wrote: > Thanks for your kind reply. Yeah I repeated this time by double > checking my crystal coordinates with both VESTA and XRYSDYNE. In case of overlapping atoms (see Paolo's hint) you will not see them with xcrysden if they are that close to

[Pw_forum] Xcrysden charge plot - reg.,

On Fri, 2014-01-31 at 12:28 +0530, Muthu V wrote: > Dear QE'ians > > > i drawn charge density plot using .xsf (for charge density) file. i > have two questions regarding plotting with xcrysden > > > 1. xcrysden do well. but i want to display atom only at the > interested point in crystal

[Pw_forum] xcrysden visualization

On Mon, 2014-03-17 at 17:23 +0530, mayank gupta wrote: > Dear users > > I am not able to visualize the crystal structure with ibrav=-12 flag. This is correct; ibrav=-12 is not yet supported by xcrysden. > Please suggest the possible alternatives. Here is the trick how you can still see the

[Pw_forum] regarding charge density plot

On Sat, 2014-03-08 at 14:35 +0530, himanshu at iopb.res.in wrote: > Dear PWscf users, > >I have two questions. > > 1)Is there any possibility to calculate charge density in a selected > energy window? Yes, there is. It is called "integrated local density of states

[Pw_forum] xcrysden

On Thu, 2014-04-24 at 08:27 -0700, mohammad moaddeli wrote: > Dear all, > > > I usually install Xcrysden on Fedora 64 bit operating systems, but I > have a few problems with installing it on 32 bit OS. Is there any > libraries I should install? Please provide more information or nobody will be

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