[QE-users] Registrations to the PWTK-2024 Tutorial are now open!

topics ranging from basic to more advanced scripting. Registration is open only till May 15. To register, visit: https://indico.ijs.si/e/pwtk-2024 More details are available at: http://pwtk.ijs.si/pwtk-2024.html Kind regards, Tone Kokalj -- Jožef Stefan Institute, Ljubljana, Slovenia

[QE-users] Release of PWTK-3.0 & 1st Announcement of the Online PWTK Tutorial (20–24 May)

f how to use Quantum ESPRESSO. Further details will follow and registrations will open shortly. Kind regards, Tone Kokalj -- Jožef Stefan Institute, Ljubljana, Slovenia ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresse

Re: [QE-users] atomic positions/coordinates for single molecule

Dear Tarek A very elegant way to get molecular coordinates is via SMILES (symbolic molecular specs) and OpenBabel. SMILES:  https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system OpenBabel: converts SMILES string to 3D coordinates http://openbabel.org/ (on Debian-based linux

[QE-users] Postdoc position in advanced materials modeling using HPC at the Jožef Stefan Institute

Postdoc position in advanced materials modeling using HPC at the Jožef Stefan Institute An open position for a post-doc or researcher to be involved in advanced materials modeling and high-performance computing (HPC) is available at the Jožef Stefan Instituteunder the supervision of Anton

Re: [QE-users] Why do I get a warning when using PWTK with HSE?

Dear Salma, The reason that both vc-relax and PWTK fail to get a lattice parameter for HSE is related to a problem with stress calculation for hybrid functionals. For your input, the pressure is positive even for considerably overestimated lattice parameters (I used QE 7.1). There is apparently

Re: [QE-users] Why do I get a warning when using PWTK with HSE?

Dear Salma, It would be much easier to help if you shared your PWTK script or at least the pw.x input. Best regards, Tone -- Jožef Stefan Institute, Ljubljana, Slovenia On Tue, 2023-07-11 at 09:26 +, NAIMI SALMA wrote: > Hello everyone, > > As I couldn't get the optimized lattice

Re: [QE-users] pwtk scripting

On Mon, 2023-05-15 at 14:34 +0530, wenusaras wrote: > I am new to QE. > I am fallowing the MAX School workshop on QE. > > The command in the pwtk script > "    # run the pw.x calculation > runPW $name.in > " > is running with a single processor. (is that true?) It depends: YES, if you did

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

On Wed, 2023-03-22 at 13:45 +0100, Matic wrote: > Hi, > > you can add: > > prefix "mpirun -np X" > > to your pwtk script (where X is the number of processors); > this can also be specified in your local ~/.pwtk/pwtk.tcl file so > that you don't have to add it to every script when running on a

Re: [QE-users] 3d-rho resolution

Dear Alexandra, You always get the same result because output_format = 6 (cube file) just dumps the density on the FFT grid, which depends on the ecutrho in pw.x input file. This implies you have three options: either 1. recipe of Giuseppe via nr1, nr2, nr3 with pw.x + pp.x sequence or 2.

Re: [QE-users] Defining C diamond structure cp.x

Dear Juniper, I don't know about cp.x specifics (I'm using pw.x) and I also do not understand your email. But otherwise diamond structure is really simple to input. It should be something like: ibrav = 2 ntyp = 1 nat = 2 / ATOMIC_POSITIONS (crystal) C -0.125 -0.125 -0.125 C 0.125

Re: [QE-users] PP calculations do not produce 3D xsf format

On Wed, 2021-11-24 at 18:51 +0800, Jibiao Li wrote: > Dear All > > Here I am reporting a small bug in PP calculations using the > following parameters > plot_num = 0, >iflag = 3 , >output_format = 3 , output_format = 3 can be

Re: [QE-users] crystal definition

On Sun, 2021-01-31 at 09:18 +0100, Tone Kokalj wrote: > > What Valeria described is all correct. The question to answer is > this: why is the total energy with ibrav=3 twice smaller ... Twice smaller in magnitude is what I actually meant. Tone -- Jožef Stefan Institute, Ljubljana,

Re: [QE-users] crystal definition

On Sun, 2021-01-31 at 06:39 +, Husak Michal wrote: > Forget this method. > Get a CIF file for the structure you want to stady and > use the space group based crystal definition ... I completely disagree. What Valeria described is all correct. The question to answer is this: why is the total

Re: [QE-users] Inconsistency between DOS and Band structure

On Sat, 2021-01-16 at 20:15 +0900, 후신 부지드 wrote: > Hello, > I calculated the electronic band structure and DOS > for [C5H9–NH3]4CdBr6 organic-inorganic semicondcutor. I found it has > a band gap of ~3.65 eV. However the DOS shows much smaller gap. Does > anyone know the origin of such difference ?

Re: [QE-users] NEB : path length is increasing

it of force in pw.x is Ry/Bohr, while in neb.x it is eV/Angstrom; note that 0.001 Ry/Bohr = 0.026 eV/Angs. This implies that your 1st and last images with the errors of about 0.02 eV/Angs are converged within the defaults of pw.x. Best regards, Tone Kokalj -- Jožef Stefan Institute,

Re: [QE-users] viewing trajectories in VMD, axsf conversion

Dear Michal, What you just reported is almost correct, with a small difference that the script is located in scripts/ and not in bin/ subdirectory, hence: path-to-xcrysden/scripts/pwo2xsf.sh -r 2 -a pw_output.out > movie.axsf A further remark: if one uses xcrysden from linux distributions (e.g.

Re: [QE-users] Dipole correction: electrostatic potential partially corrected

On 2020-05-01 16:57, Pacome NGUIMEYA wrote: Dear QE users, I generated a (1x1) surface slab ( with 20-angstroms vacuum) of the (001) surface using a 5-layer slab model. I included the dipole correction to cancel the artificial field as my slab is asymmetric. Your example works just fine and

Re: [QE-users] Quantum Espresso results visualization

One option is http://www.xcrysden.org/ As a courtesy to all of us, please sign your post next time. Best regards, Tone Kokalj -- Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax: +386-1-251-9385) On 2020-04-21 19:32, Aldimar Rodrigues wrote: hello, I'm

Re: [QE-users] Questions related to vibrational analysis (for both molecule and adsorbate)--update

On 2020-03-16 01:53, Shen, Ziheng wrote: Thank you so much Paolo! I also have some follow up questions, I would appreciate it if you could help me with them! 1) May I ask is there any literature that can prove it’s feasible to neglect the small frequencies? And is this also a same criteria for

Re: [QE-users] Problem of convergence

On Wed, 2020-03-11 at 13:52 +, De Gary, Alban wrote: > Dear users and devlopers, > > I am trying to determine cohesive Energy of Urea. > I created inputs for a bulk (according to cif file) The structure of the bulk urea along with the corresponding pw.x input file is also available from

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

On 2020-03-09 18:11, Reinaldo Pis Diez wrote: Can dos2unix work in those cases? It seems a typical error when the input comes from Windows and one wants to launch it under unix/linux. Just try it. It will transform the \r characters to \n, among others. Regards, Tone -- Jožef Stefan

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

Your input looks just fine to me. The only issue I can think of is that either you have some non-standard character in the input, like the \r instead of \n for the new line character or that you are using too old version of QE. In the old days, the "kband" was a scalar variable and then it

Re: [QE-users] Transparent atoms with Xcrysden

On Tue, 2020-03-03 at 14:39 +0100, Antoine Jay wrote: > Dear all, > > Do you know if it is possible to change the transparency of atoms > with Xcrsyden? It is not possible. Best regards, Tone -- Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:

Re: [QE-users] energy calculation

which cutoff is OK for the pseudopotentials you are using and how dense k-point grid you need. Best regards, Tone Kokalj On Thu, 9 Jan 2020, 5:44 pm Paolo Giannozzi, wrote: On Thu, Jan 9, 2020 at 10:45 AM Pooja Vyas wrote: But the iteration does not start and the calculation doesn't

Re: [QE-users] energy calculation

Dear Pooja, All seems fine. Note that calculation of (2x2x2) supercell takes considerably longer than that of the (1x1x1) unit cell. Are you sure you need that high cutoff energy and that dense k-point grid? If you reduce these two then the calculation will run faster. Best regards, Tone Kokalj

Re: [QE-users] energy due to vacancy

Best regards, Tone Kokalj On Wed, Jan 8, 2020 at 5:34 PM Laurent Pizzagalli wrote: Dear Pooja, you should first change the line "CELL_PARAMETERS (angstrom)" to "CELL_PARAMETERS (alat)" HTH, Laurent On 08/01/2020 12:57, Pooja Vyas wrote: Following is my input fi

Re: [QE-users] Calculation of energy due to vacancy

Dear Pooja Vyas Your input opens just fine in xcrysden. However, to create a vacancy, you first need to generate a supercell and only then delete a given atom. Otherwise if you stay with the unit-cell, you will either delete all Ca or all O atoms. You can generate a "diagonal" supercell with

Re: [QE-users] Regarding initialization of elastic constants for NEB code

On Thu, 2019-10-10 at 00:21 +, Jana, Soumyajit wrote: > Hi, > > I am using NEB code to calculate vacancy jump activation energy in > pure copper. I am not sure how to initialize elastic constants ( > k_max and k_min) Here is a simple empirical recommendation based on my experience: do not

Re: [QE-users] visualising vibrations from the results of phonon calculations

On Mon, 2019-09-30 at 15:59 +0200, Yohei Uemura wrote: > Dear users, > > As someone discussed before, XCrysDen did not work to show the > motions of atoms.("[Pw_forum] Phonon axsf does not move in XCrysden") xcrysden shows normal modes with arrows (to this end, either press "f" or use

[QE-users] Summer School on Advanced Materials and Molecular Modelling with QUANTUM ESPRESSO

The QUANTUM ESPRESSO Foundation and the EU MaX Centre of Excellence for Supercomputing Applications, in association with the Jožef Stefan Institute, are proud to announce a one-week event entitled: “Summer School on Advanced Materials and Molecular Modelling with QUANTUM ESPRESSO” WHERE &

Re: [QE-users] define C6 parameter@QE 6.1london_c6(i), i=1,ntyp

On Wed, 2019-03-13 at 10:46 +0300, Hakkim Vovusha wrote: > Dear All, > > I am using QE 6.1, i need to define C6 parameter for different > atoms(Ca, C, and O) in my system using option: london_c6(i), i=1,ntyp > can any one tell me how to use "london_c6(i), i=1,ntyp" tag to define > C6 parameter in

Re: [QE-users] Trouble reading Atomic Positions from CIF file

Dear Aziz Note that xcrysden is not able to parse "crystal_sg" coordinates in the pw.x input file. Do a "dry" pw.x run on your input and then visualize the output instead. Best regards, Tone -- J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:

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,

Re: [Pw_forum] The downloaded pwtk is corrupted

On Mon, 2017-11-13 at 13:33 +0800, balabi wrote: > Dear Developers, >     The pwtk program on this downloading page(http://pwtk.quantum-esp > resso.org/download.html) seems corrupted. >     The package downloaded from http://qe- > forge.org/gf/download/frsrelease/246/1123/pwtk-0.99.7rc1.tar.gz is

Re: [Pw_forum] ibrav=2 and space_group=202: input coordinate misunderstood

problem" now arises, because the specs of Wyckoff positions in the input are expressed with respect to conventional V1,V2,V3 vectors, whereas pw.x prints the crystal coordinates with respect to primitive v1,v2,v3 vectors in the output. Best regards,  Tone Kokalj -- J. Stefan Institute, Jamova 39,

Re: [Pw_forum] Applying vdW to only part of a system

vdw_coeffs(1,i)   END IF This reveals that custom C6 value (in_C6) will be used only if it is > 0.0, otherwise default will be used (vdw_coeff). Which C6 values are actually used is printed in the output (check!). Best regards, Tone Kokalj -- J. Stefan Institute, Jamova 39, 1000 Ljubljana, Sl

Re: [Pw_forum] A problem with HOMO and LUMO for CdS

> Could you suggest the source of such strange result? Your structure makes no sense: it's "miles" away from wurzite. The atoms are too close, so much so that the total energy is highly positive, 2813 Ry !?!  You should first correct the structure. Best regards, Tone Kokalj -- J. Stefan In

Re: [Pw_forum] (no subject)

Dear Jazi Sending the question to the forum without appropriate title is really a great recipe of how NOT to get a reply (you were very lucky that my student observed your message). There are two different issues, i.e., an orbital eigenvalue (energy) and its associated charge density

Re: [Pw_forum] london_c6

On Fri, 2017-04-28 at 13:47 +0200, Alexandra Davila wrote: > Dear QE users, > > thanks a lot for the answers. > The london_c6 variable is for the atomic-type, but in the case I want > exclude all the metal layers except the first one?? Should I follow > Prof. Mattioli suggestion, or ? No not at

Re: [Pw_forum] atomic position with crystal_sg

g structure is not diamond like. Best regards, Tone Kokalj -- J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia  (tel: +386-1-477-3523 // fax: +386-1-251-9385) ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Xcrysden and crystal_sg ATOMIC_POSITION

On Tue, 2017-04-11 at 08:37 +, Daniel Reta wrote: > Hi, > > I have a crystal with two molecular units in the unit cell, but they > are related by an inversion centre (triclinic). I am indicating the > inequivalent atomic positions only, using the appropriate space_group > and crystal_sg.

Re: [Pw_forum] Phonon axsf does not move in XCrysden

On Mon, 2017-03-27 at 13:07 +0200, Lorenzo Paulatto wrote: > > P.S. If you want to have the atoms moving, you  > can modify PHonon/PH/write_eigenvectors.f90, around line 230 you > change: > > write (iout,'(a6,1x,6f10.5)') atm(ityp(na)),  & > a0*BOHR_RADIUS_ANGS*tau(1,na), & >

Re: [Pw_forum] Phonon axsf does not move in XCrysden

On Mon, 2017-03-27 at 04:40 +, Huang, Xu wrote: > Dear all, > > I'm using QE-5.2.0 to do the phonon calculation to test some small > gas molecules, such as O2, CH4 etc.  > I got a "dynmat.axsf" for O2 with 6 modes shown below.  > However, when I type "xcrysden --axsf dynmat.axsf" to visualize

Re: [Pw_forum] problem with PWgui-6.0 (Tone Kokalj)

On Thu, 2017-03-09 at 07:16 +0100, Muthu V wrote: > Dear Tone Kokalj > Thank you for your interest in this issue. first i test all Tk Tcl > and itk itcl as follows in my laptop.  > ( as suggested in discussion http://qe-forge.org/pipermail/pw_forum/ > 2016-May/109744.html ) >

Re: [Pw_forum] problem with PWgui-6.0

On Thu, 2017-03-02 at 13:03 +0100, Muthu V wrote: > Dear Users > I am trying to use PWgui-6.0. while runnning > $./pwgui > the gui appears and if i try file->new->new pw.x input > > then a window with the following error is coming out > > member function "::guib::moduleObj::makeEmbedGUI" is not

Re: [Pw_forum] The format of the xsf file

On Thu, 2017-01-19 at 22:00 +0800, 毛飞 wrote: > Hello, everyone >   > I output the potential through iflag = 3, output_format = 5. However, > there are six column data in the datagrid part of the xsf file, what > are the meanings of the six columns representing for. See:

Re: [Pw_forum] Xcrysden

On Thu, 2016-11-17 at 15:47 +0530, Uttam Paliwal wrote: > Kindly forget previous mail > Now it is active but when i click > " structure with xcrysden" then following error message displayed > Exec couldn't find xcrysden : no such file or directory According to this error it seems that you do not

Re: [Pw_forum] Xcrysden

On Thu, 2016-11-17 at 12:11 +0100, Matic Poberžnik wrote: > Can you send me the output from those commands? Please make sure that > you download the source package of PWgui5.1.1: > > http://www-k3.ijs.si/kokalj/pwgui/download.html PWgui version is irrelevant; PWgui-6.0 should be just fine: the

Re: [Pw_forum] PWgui NEB.x input generation error

On Sun, 2016-10-09 at 13:11 +0330, Afshin Arjangmehr wrote: > Dear QE users and developers, > > Recently, I tried to use PWgui6.0 to generate input files for neb > calculations, but everytime PWgui displays the following error: > > RROR: an error occured while parsing the separator option:

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

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] 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] 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] 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 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] 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] 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] 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] 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] 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] xcrysden problem

On Thu, 2015-02-19 at 02:36 -0800, TIMOTHY UTO wrote: > please i was trying to visualize my structures from both the input and out > file by using > xcrysden --pwi si.scf.in > it gave me this message > > ERROR: file "/home /timuto/espresso-5.1.1/my examples/espresso > v5/silicon/pwi." does not

Re: [Pw_forum] Making Doc for PW

On Mon, 2015-02-02 at 08:39 -0800, Reza Behjatmanesh-Ardakani wrote: > Dear Tone > I have compiled some html for doc. see this command: > > == > [root@Astek Doc]# pwd > /home/espresso-5.1.1/Doc > [root@Astek Doc]# ls *.html > INPUT_Lanczos.html INPUT_LD1.html INPUT_NEB.html

Re: [Pw_forum] Making Doc for PW

On Mon, 2015-02-02 at 08:27 -0800, Reza Behjatmanesh-Ardakani wrote: > Dear Axel > Thanks for your reply. > I know it. I doubt it. > > Following command show that libtcl have been installed: > === > [root@Astek Doc]# rpm -ql tcl | grep lib > /usr/lib64/libtcl8.5.so >

Re: [Pw_forum] Making Doc for PW

On Mon, 2015-02-02 at 07:46 -0800, Reza Behjatmanesh-Ardakani wrote: > Dear Users > I have installed packages needed for making Doc such as > texlive-latex > latex2html > xhtml2fo-style-xsl > ocaml-fileutils > ocaml-fileutils-devel > tcl > tcl-devel > . > . > . > For some packages such as atomic,

Re: [Pw_forum] xcrysden shows only primitive structure for output of QE

On Sat, 2014-11-22 at 20:40 -0800, James Lee wrote: > Hi > When I use ibrav=0 and conventional cell coordinates, xcrysden shows > conventional cell for vc-relax > output, and everything is ok. When ibrav=0, xcrysden shows the lattice as specified by CELL_PARAMETERS ... > when I use ibrav=2,

[Pw_forum] Doubt in ibrav = 7

On Sat, 2014-09-13 at 22:39 +0100, Youssef Aharbil wrote: > Dear QE Users, > > > I have encountered lot of problems with ibrav = 7, when plotting the > structure with xcrysden it seems that the atoms aren't at the right > positions, using "crystal" for ATOMIC_POSITIONS give incorrect atoms >

[Pw_forum] is there a way to convert a 'PRIMVEC' block (from xcrysden) into 'celldm' understood by QE

On Sat, 2014-09-06 at 10:59 +0200, Paolo Giannozzi wrote: > On Fri, 2014-09-05 at 17:11 -0700, Hans Horn wrote: > > > is there a way to convert a 'PRIMVEC' block (from xcrysden) > > into 'celldm' as understood by QE ? > > I guess it is easier to convert the PRIMVEC block into > the

[Pw_forum] xcrysden failure

On Thu, 2014-08-14 at 14:00 +0300, Winfred Mulwa wrote: > Dear all, > > I have installed xcrysden 1.5.24 in my laptop, but when i try to > visualize a cell, it gives an error in startup script: couldn't change > working directory to > > "Documents/xc_6882": no such file or directory. Please

[Pw_forum] Xcrysden 3D-charge plot for missing atoms-Reg

On Fri, 2014-07-25 at 15:09 +0530, Suresh A wrote: > Respected experts/Dear Friends, > >I have done > optimisation for Cu doped tio2. Then I used postprocessing code for 3D > charge density plot. It is known that atoms having negative sign in > its

[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..

On Tue, 2014-07-15 at 15:22 +0530, siddheshwar chopra wrote: > Dear Sir, > > the script is working perfectly fine now. I had to just change > "ecutrho" to "$ecutrho". > > So now it becomes $ecutrho= $ecut*8 This seems rather awkward and it should definitely fail! If the variable ecutrho is

[Pw_forum] problem in plotting fermi surface using xcrysden for 2D material

On Fri, 2014-07-04 at 14:36 +0530, Anjali Singh wrote: > Even taking k-point more than 1 in non-periodic system is not solving > the problem. Use at least three k-points for the 3rd (non-periodic) direction, i.e., the mesh of point in the bxsf file should be at least NxMx3. If xcrysden still

[Pw_forum] xcrysden

On Fri, 2014-06-06 at 11:34 +0200, Tommaso Francese wrote: > Dear all, > i built a monoclinic structure with ibrav = -12, but Xcrysden is not able to > show me the structure, and so, i don?t know if it might be correct or not. Do > you know how to overcome the problem? Recompile the new

[Pw_forum] Xcrysden display incorrect structure (when using angstrom units)

On Mon, 2014-06-02 at 14:38 +0530, Surender wrote: > Thank you Giovanni, may I ask one more question. Earlier version (I don't > remember exactly which one) of XCrysDen used to work from command line > using xcrysden --pwi pwscf.in but XCrysDen-1.5.53 simply ignores all the > command line

[Pw_forum] Counterpoise correction

On Thu, 2014-05-29 at 16:50 +0800, Francis Jing wrote: > Dear all, > > > I want to study weak interactions using vdw-DF, and have two > questions: > > > 1. How to do counterpoise correction? > I have searched the manual and the web, but cannot find a detailed > instruction. You have not find

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

On Wed, 2014-05-28 at 10:43 -0700, David Foster wrote: > Dear Prof. Kokalj > > Maybe this question bored you, but it is important for me. Sorry for any > inconvenience. > > Would you please give me more information that how to recognize the > difference in the lattice definition. > If I am

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

On Wed, 2014-05-28 at 08:51 -0700, David Foster wrote: > Dear Prof. Kokalj > Thank you very much for your kindness. I checked the positions that I > gathered from MS Visualizer to prepare ibrav=7 input. Don't know what is MS Visualizer. Anyway I took a closer look and realized that the problem

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

On Tue, 2014-05-27 at 10:50 -0700, David Foster wrote: > Dear Prof. Kokalj > Thank you again for your guide. I usually use it, but introducing 0 in cases which there are symmetry, increases speed of calculations. In this case, one way to convert is this: first convert from

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

On Tue, 2014-05-27 at 08:21 -0700, David Foster wrote: > Dear Tone and Giovanni > > thank you for your helps. So, how can I correct crystal positions by using > v1, v2, and v3? My advice is the following: given the fact that ibrav>0 cases always depend on the definition of the hard-coded

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

On Tue, 2014-05-27 at 06:48 -0700, David Foster wrote: > Dear users > > The atomic positions for BaNi2As2 crystal with space group of I4/mmm (139) > are: > > Ba (2a): 0, 0, 0 > As (4e): 0, 0, 0.3471 > Ni(4d): 0, 0.5, 0.25 > > In addition to what Giovanni just said You may

[Pw_forum] Regarding the Error of Namelists.....

On Wed, 2014-05-21 at 17:47 +0530, siddheshwar chopra wrote: > Dear Users, > > I am a newbie in using PWScf. I have just installed it on Linux mint. > It has detected MPI and installed the parallel version. But when I am > running an i/p file, I am getting the following error: > >

[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

[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 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] 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] 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] (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] 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

[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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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

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