Re: [QE-users] Bandstructure with HSE provides wrong eigenvalues

Dear Stefan nqx in your first calc is set to 4 while it is set to 1 in the second. Only one q for forck is most probably too scarce. It might be the reason for the discrepancy. cheers Layla 2018-05-06 17:34 GMT+02:00 Dr. Thomas Brumme : > Dear Stefan, > > you

Re: [QE-users] DFT-D3 in Quantum espresso

Dear all we will try to clean up dft-d3 this week. thank you for your reports Layla 2018-04-16 12:14 GMT+02:00 Giuseppe Mattioli : > > Dear Paolo > I've tested the DFT-D3 implementation, and I report that there are > differences in functional names between the

Re: [Pw_forum] semiempirical dispersion correction

Dear Alexandra, the implementation is going and should be committed on the trunk before summer. cheers Layla 2017-04-27 17:16 GMT+02:00 Alexandra Davila : > Dear QE-user, > > I would like to know if the semiempirical D3 dispersion correction > scheme of Grimme

Re: [Pw_forum] Band gap value through charged supercell calculation

DEar Evan, you cannot get ionization energies in a bulk, unless you use a cluster of atoms to model your material (with a "welldefined" 0 energy reference). cheers Layla 2016-05-26 18:32 GMT+02:00 毛飞 <200921220...@mail.bnu.edu.cn>: > Dear Perevalov and Mostafa, > > > > Having seen the

Re: [Pw_forum] Amorphous Solid

Dear Sarah, you can also use a cristobalite supercell and make molecular dynamics at high temperature to obtain a liquid and then quench it. cheers Layla 2016-02-24 20:46 GMT+01:00 Sarah Alpine : > Dear All, > I am trying to simulate amorphous SiO2. If I am

Re: [Pw_forum] HSE output for yambo TDDFT calculation

Dear Michael, some time ago, yambo was not able to perform a calculation from an hybrid or +U. Check if this is possible in the new yambo release. cheers Layla 2015-12-09 11:51 GMT+01:00 Paolo Giannozzi : > > > On Wed, Dec 9, 2015 at 10:34 AM, Michael Friedrich < >

Re: [Pw_forum] Fw: Query during Fermi surface calculation

Dear Nirav, maybe you could try changing in your input (ATOMIC SPECIES and ATOMIC POSITIONS) atom 1 and atom 2 by Fe and Ni, respectively. cheers Layla 2015-12-01 10:46 GMT+01:00 Giovanni Cantele : > If your output file(s) do not show any error message, it looks

[Pw_forum] Fwd: Postdoc opportunities in Barcelona

Postdoctoral Positions in Ab-initio simulation and code development ICN2/ICMAB, Barcelona The Theory and Simulation Groups at the Institut Català de Nanociència i Nanotecnologia (ICN2) and at the Institut de Ciència de Materials de Barcelona (ICMAB) both located at the Bellaterra

[Pw_forum] MSSC2015 Ab initio Modelling in Solid State Chemistry

MSSC2015 Ab initio Modelling in Solid State Chemistry http://www.imperial.ac.uk/mssc2015 London Edition (New Users): London (UK), 14 - 18 September 2015 Directors: L. Bernasconi - N.M. Harrison - G. Mallia The Department of Chemistry and the Thomas Young Centre at Imperial College London and

Re: [Pw_forum] Silicon HSE Problem

I'm going to go ahead > and calculate my band-gap and lattice parameters using this oscillating > ecut, and see how close they are to literature. Do you think this is ill > advised? > > > Thanks, > > > Galvin > -- > *From:* Layla Martin-Sam

Re: [Pw_forum] Silicon HSE Problem

0.1 and 0.2 for a correct band gap > calculation in silicon. Is it a bad idea to use a value for ecut that is > oscillating (but not by a huge amount)? > > > Thanks, > > > Galvin > -- > *From:* Layla Martin-Samos <lmartinsa

Re: [Pw_forum] wannier90 code

Hi pw2wannier is just the export tool (read carefully the wannier90 documentation). In the main directory of your quantum ESPRESSO distribution type make W90 to automatically download, configure and compile the wannier90 package. cheers Layla 2015-04-16 14:56 GMT+02:00 杨顶峰

Re: [Pw_forum] vc-relax + hybrid functional

Dear Juliana, there is at least a partial implementation of stress calculations but I am not sure if it has been ever tested properly. Cheers Layla 2015-04-08 20:48 UTC+02:00, Juliana Morbec : > Dear All. > > I would like to know, please, if hybrid functionals (HSE or PBE0)

[Pw_forum] Not running on parallel mode

hi, try mpirun -np 16 pw.x -in input > output cheers Layla 2014-10-07 15:01 GMT+02:00 mohaddeseh abbasnejad : > > Dear PWscf users, > > I have installed Quantum ESPRESSO package (ver. 5.1) on our system > (having 16 cores). During the installation, it detected the parallel > environment

[Pw_forum] Quantum Espresso + Plumed: Metadynamics on Excited States?

Hi, for what is my understanding, metadynamic just modifies ionic related quantities, it takes forces, ionic positions and change them according the the atomic constrained that are fixed in the plumed input. For plumed it does not change anything if the ions and forces come from the electronic

[Pw_forum] SaX distribution

Hi, yes you can! it works however only for closed shell materials, ie, occupations=2.0 for occuped states and 0.0 for unoccupied states. It is worth to say that is not that "user friendly" as pw.x. cheers Layla 2014-07-29 23:37 GMT+02:00 Tommy : > Dear all QE users, > I'd like to ask you if

[Pw_forum] epsilon.x

you will never have the correct experimental gap with epsilon. Epsilon implements Random Phase Approximation dielectric response with no-local fields effects (and of course no-excitonic effects). You need to go to state-of-art GW caluclations + Bethe-Salpeter. Or at least some hybrid functional.

[Pw_forum] vcut_get; q vector out of the grid ERROR

ico, D.F., 04510, MEXICO > -- > *De:* pw_forum-bounces at pwscf.org en nombre > de Layla Martin-Samos > *Enviado:* viernes, 09 de mayo de 2014 07:42 a.m. > *Para:* PWSCF Forum > *Asunto:* Re: [Pw_forum] vcut_get; q vector out of the grid ERROR > > Hi, I have never test

[Pw_forum] vcut_get; q vector out of the grid ERROR

Hi, I have never tested wigner seitz cutoff with variable_cell indeed. Maybe you should try a vc_relax with BLYP. And then just, an scf with B3LYP and vcut_ws for having the electronic structure properly. cheers Layla 2014-05-09 14:31 GMT+02:00 Paolo Giannozzi : > I am not sure that the

[Pw_forum] Thermo

very strange. I just cut-and-paste what I wrote and I get Logging in to :pserver:anonymous at qeforge.qe-forge.org:2401/cvsroot/thermo_pw if you type ping qeforge.qe-forge.org does it manage to reach the server? cheers Layla 2014-04-15 14:10 GMT+02:00 Suza W : > Hi, > > not working for

[Pw_forum] Thermo

you have to do cvs -d :pserver:anonymous at qeforge.qe-forge.org:/cvsroot/thermo_pw login then when the server ask for password just enter (there is just an empty password for naonymous) and then cvs -d :pserver:anonymous at qeforge.qe-forge.org:/cvsroot/thermo_pw checkout *thermo_pw* cheers

[Pw_forum] relax structure question

Hi yelena, I do not know anything about elph, but usually calculations in PBC should not depend on the origin of the coordinate system. If you make the calculation just shifting ALL the coordinates by the same amount (which means that you just shift the origin of the coordinate system). Then the

[Pw_forum] software EPW

Hi, we are working on a synchro with qe 5. However if you only mean upgrade of the sole EPW software, you should ask directly EPW developers (the list can be found here http://www.qe-forge.org/gf/project/epw/, the admin should be Feliciano Giustino). cheers Layla 2013/10/19 rauleg > There

[Pw_forum] (no subject)

Hi Anik, firts you have to equilibrate a liquid at a temperature high enough (this depends on the fusion temp of your system, take 30% more). For this you can use pwscf, with calculation_kind = "md", and set the time step dt, the number of md steps nsteps, ion_dynamics (I usually use verlet), the

[Pw_forum] hgh to UPF

Dear Carsten most of the HGH pseudo are now available in upf format at http://www.quantum-espresso.org/?page_id=190 just filter by PP LIBRARY. cheers Layla 2013/2/28 Carsten : >>On Sep 20, 2011, at 14:22 , giacsport at libero.it wrote: >> >>> Is there a .hgh to .UPF pseudo converter? > >> the

[Pw_forum] About HSE calculations

Dear Marcos, as a complement of information. First of all what is currently used within the HSE framework is HSE06. Please take a look at Scurseria papers. For the pseudo to use, we have done some "benchmark" calculations and it seems that it is not particularly relevant for energy differences,

[Pw_forum] the problem of running with different

DEar pari, youi should make the calculation with wf_collect=.true., first of all, in control namelist. This will collect all the G-components of the wave functions in a file. However, this are binaries so you should control if the two computers have "compatible" binaries (littel endian, big

[Pw_forum] image parallelization and electric fields

DEar David, it is not parallized! cheers Layla 2012/12/19 David Strubbe > Dear QE developers, > > I am wondering whether a calculation done with image parallelization that > has epsil=.true. will split up the electric field calculations among the > processors, or if that is only done for the

[Pw_forum] error: "ortho went bananas" in cp.x run

DEar Bramha, for downloading the svn version of espresso you have to type EXACTLY this command: svn checkout http://qeforge.qe-forge.org/svn/q-e/trunk/espresso cheers Layla 2012/12/13 Bramha Pandey > Dear Prof. Paolo, > Thank you. > But Sir here i am wondered that i was trying >

[Pw_forum] documentation for dynmat.x

Dear DAvid, thank you for the notification. As a provisory solution you can download wannier90 from wannier90-1.2.tar.gz (the file is in qe-forge, in the qe release 4.2 section). and move it in the directory

[Pw_forum] error while compiling quantum espresso-5.0.1 with ifort 12.0

Also, be carefull, plumed was not patched properly with the automatic "make plumed " for 5.0 and 5.0.1. Download espresso-5.0.2 with the new plumed version. cheers Layla 2012/12/6 Axel Kohlmeyer > On Thu, Dec 6, 2012 at 6:21 PM, Paolo Giannozzi > wrote: > > > > On Dec 6, 2012, at 16:58 ,

[Pw_forum] Frequency Dependent Dielectric Function (Layla Martin-Samos)

Hi, you could try to use a larger smearing (larger degauss). cheers Layla 2012/11/30 Tsogbadrakh N > Hello All, > > I am calculating the optimization of MoS2 with the non collinear > calculation with spin orbit interaction using the full relativistic ultra > soft pseudo potential. The non

[Pw_forum] [Support] Issue with cppp.x in QE CPMD

Dear Erik, fisrt of all, support at qe-forge.org is no the proper mailing list to ask questions about QE distribution. the mailing list support is dedicated to problems with the development web portal qe-forge. For the issue you are reporting with cp, it seems that cppp.x is not getting the right

[Pw_forum] ecutvcut in Hybrid functionals

; > > > > On Fri, Nov 23, 2012 at 2:31 AM, Layla Martin-Samos < > lmartinsamos at gmail.com> wrote: > >> Dear Leonardo and Jianpeng, the "issue" is that HSE contain only the >> shortrange part of coulomb potential for the fock term (thas why HSE >&

[Pw_forum] espresso release-5.0.2

Dear all, espresso-5.0.2 is now available for download at http://www.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse_package_id=18 Please note that a new version of PLUMED plugin has been uploaded. plumed-1.3-qe is the QE-5.0 compatible version of plumed-1.3. For more information on

[Pw_forum] ecutvcut in Hybrid functionals

Dear Jianpeng, ecutvcut is a parameter which is not strictly bonded to hybrid functional parameters, but to strongly anisotropic supercells like in the case of quasi 1D systems and fock like operators. I will be more precise. If you have an hybrid functional AND you want to have the electronic

[Pw_forum] visualization of the orbitals produced with the hybrid functional

Dear Alexey, even in the case of Hartree-fock and occupied states is difficult to notice with the eyes a big difference. Indeed, nature is mainly mean-field and the biggest differences between standard DFT and hybrid DFT schemes are in the tail of the wave functions. cheers Layla 2012/11/7

[Pw_forum] qe-forge server down 6th november

Dear all, the 6th of november the qe-forge server will be down for maintenance operations. All the qe-forge services will be restored in the late afternoon. Best regards qe-forge admin -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] HYBRID XC not allowed in non-scf calculations

Dear Eduardo, ecut_ws is a real space cutoff on the wigner Seitz cell for coulomb. We (Giovanni Bussi Amdrea Ferretti and myself) have developped this for SaX (GW calculations and BSE). The issue was that for strongly anysotropic cells the coulomb potential is not behaving any more as the FFT of

[Pw_forum] PBE-US-pseudopotential

PS librarie last version can be already found in the pp table webpage. cheers Layla 2012/10/29 Prasenjit Ghosh > You cn refer to the pseudopotential library (you need to download it > separately from the download page) where you will find one. > > However, make sure that you test it before

[Pw_forum] EPW package used with QE

Dear Elie, no EPW il still just interfaced with qe version 4.0.3. There is some effort going on for aligning public part of EPW to espresso trunk. cheers Layla 2012/10/26 Marci > Hi Elie, > > I think you have better chance of getting an answer if you contact the > developers of the EPW

[Pw_forum] HYBRID XC not allowed in non-scf calculations

mpling this change of grid > doesn't matter, for your new q' points you just end up setting your V(q') > to be the same as the nearest original V(q) ? > > Obviously I'm not volunteering to code this up :) > > Simon > > On Thu, 25 Oct 2012 15:01:22 +0200, Layla Martin-Samo

[Pw_forum] HYBRID XC not allowed in non-scf calculations

Dear Eduardo, it is also related to kpoint samplig and q vectors. If one changes k sampling between the scf and the nonscf you can not have the same v(q) (the same fock). I order to avoid confusion nscf has been disable in all the cases. cheers Layla 2012/10/25 Eduardo Ariel Menendez Proupin

[Pw_forum] calculate equation of state in Quantum Espresso

Yes you have to calculate the total energy for different lattice parameters. 1) and 2) yes, E-V is a parabola where the min is the equilibrium lattice parameters is always better to have points on both sides. 3) only relax as if you relax the cell you will always fall into the min. cheers Layla

[Pw_forum] Question

Muchas gracias > : ) > > > 2012/10/23 Layla Martin-Samos : > > DEar Pablo, in the documentation there is developers manual, that is > > compiled when typing make Doc from the main espresso dir. There is also a > > mailing list q-e-developers where you can ask questions

[Pw_forum] Question

DEar Pablo, in the documentation there is developers manual, that is compiled when typing make Doc from the main espresso dir. There is also a mailing list q-e-developers where you can ask questions. If you want to develop something please contact us for helping you in maintaining synchro with the

[Pw_forum] SCF convergence test - iteration

You miss a "done" after the last EOF for closing the for loop. cheers Layla 2012/10/22 Ker Park > Hello all, > > I am new to quantum espresso. I am trying to do the scf convergence test > (ecutwfc) with silicon. > I was able to run an scf calculation with a single 'ecutwfc', but I want > the

[Pw_forum] generalized eigen values

If you mean generalized eigenvalue problem for non hermitian matrices NO. The Hamiltonian is Hermitian. cheers Layla 2012/10/3 Padmaja Patnaik > Hi All > > I have a query. Anybody please can explain this. If you use the plane wave > basis, will you have generalized eigenvalue problem? > >

[Pw_forum] 1th october: mailing lists maintenance

Dear all, on monday the 1th october since 12 am to 3 pm (Central Europe Time) the mailing lists pw_forum and pw_users will be provisory unavailable due to maintenance activities. Depending on your location, you may experience connection problems even after 3 pm. The normal activity will be fully

[Pw_forum] bands.data

Dear Yusuf, this error means that the program is not finding something he needs! take a look at the paths and the files produced by the precedent pw.x calculation and control that evrything is in the right place. best regards Layla 2012/9/20 Yusuf Zuntu > Hi, > In trying to get bands data to

[Pw_forum] No compatible Gipaw and Quantum Espresso available

Dear Jarkko, you can also try with the developement version. just follow the instructions at http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo best regards Layla 2012/9/13 Paolo Giannozzi > On Thu, 2012-09-13 at 09:36 +0300, Jarkko V?h?kangas wrote: > > > I do not have QE

[Pw_forum] supercell

DEar Riubin, a supercell is just when you replicate along x,y and z a primitive cell. The cell paramenters are such just (in the orthorombic case): number_of_replicas_along_x * a, number_of_replicas_along_y*b, number_of_replicas_alog_z * c, where a, b, and c are the primitive cell parameters. For

[Pw_forum] phd felloships announcement

Dear all, the ?Slovene Human Resources Development and Scholarship Fund? has open a call for applications for the award of scholarship for postgraduate study in natural science, technology or medicine at educational institutions in the Republic of Slovenia for individual level of education, more

[Pw_forum] EXX_examples

What is exactly the error? because it is implemented (gamma_extrapolation is also working) and I just run the bulk silicon example and everything seems ok! running PBE0 calculation for Si with nq=1,2,4 running the scf calculation for Si with nq = 1 ... done !total energy =

[Pw_forum] path for automatic download of plugins

Dear all, after the qe-forge migration, the path for the automatic download of plugins such as yambo, want, PHonon, NEB ... has changed. In order to recover this facility, you are invited to follow the instruction below: 1) download plugins_list-5.0 (

[Pw_forum] [Q-e-developers] QE 5.0 Release Confusion

DEar All, the problem is related with the change in the address of the plugins inside qe-forge. We should be able to solve it today!! thank you for your understanding Layla 2012/8/22 Filippo Spiga > Dear all, > > another user wrote to me about a similar issue. In my case is the >

[Pw_forum] QE plugins system

OK! cheers Layla 2012/8/13 Dmitry Korotin > Dear Layla, it would be perfect, but please don't do it right now. > I'll contact you when I'll be ready to start commiting. > > 2012/8/13 Layla Martin-Samos : > > Dear Dimitry, maybe you will find more confortable for the portin

[Pw_forum] QE plugins system

nsult. > Now my code (LDA+U in Wannier functions basis) is based on QE 4.3 > branch and I am looking for an ideal way to transfer it to 5.0 > codebase. > > 2012/8/8 Layla Martin-Samos : > > Dear Dimitry, the "QE plugin system" is at the moment more something > like

[Pw_forum] release espresso 5.0.1

Dear all, Quantum ESPRESSO release 5.0.1 is now available at http://qe-forge.org/frs/?group_id=10. The webpage documentation has been updated accordingly. best regards Paolo and Layla -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] Charge Density of Each State

e LUMO level? > > On Jun 28, 2012, at 11:38 AM, Layla Martin-Samos > wrote: > > Dear Gulcin, first you need to know of many electrons you have. Carbon, > with only valence electrons means 4 electrons for each carbon (you have > this information in the pseudopotential

[Pw_forum] Charge Density of Each State

Dear Gulcin, first you need to know of many electrons you have. Carbon, with only valence electrons means 4 electrons for each carbon (you have this information in the pseudopotential file). Then you have to count two electrons (spin up spin down) per band. If your system has 25 electrons then you

[Pw_forum] Charge density of each state

Dear Gulcin, after the pwscf run, you will need to run PostProc code pp.x , asking for the correct output_format. Read this http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html carefuly. best regards Layla 2012/6/26 Gulcin Kucukdalyan > Can i plot it by using xcrysden? > >

[Pw_forum] Request

Dear Yusuf, once you have the atomic positions you just have to follow example01 (PW/examples/). The documentation for the input file can be found here http://www.quantum-espresso.org/?page_id=876 and here http://www.quantum-espresso.org/?page_id=878 best regards Layla 2012/6/25 Yusuf Zuntu >

[Pw_forum] publication

Dear Sohail, you can use webofscience and search for QE paper Title: QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Author(s):

[Pw_forum] Quantum ESPRESSO Highlights 2011, thank s to all contributors

Dear all, as you have probably noticed in our new HOME page we have introduced 4 immages that correspond to the "call for immages and quantum ESPRESSO highlights 2011" that we sent to pw_forum some months ago. We would like to thank all the participants for their kind contribution. At the end of

[Pw_forum] Quantum ESPRESSO release 5.0

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: * More ways of calculating electron-phonon coefficients. * Full DFT+U scheme (with J and

[Pw_forum] HSE problem

Dear mourad, in principle the exact exchange term is longer ranged than traditional DFT functionals. In any case you should converge your calculations with respect to the system size (or the kpoints and nqx1, nqx2 and nqx3 points). In the particular case of HSE, the screening parameter assumes a

[Pw_forum] Testing subscription

Dear Roberto, we have controlled the server and apparently there is nothing strange with your subscription to pw_forum. The server indicates that the emails are sent to you. Maybe you could control on your side if your server is considering the emails as spam. keep us informed best regards

[Pw_forum] LDA+U with phonon

Dear Sanjeev, for what concerns LDA+U and phonon, there is a version not public available that needs re-alignement with the main development line. We would like to do it as soon a s possible, unfortunately all of us are very busy. Maybe Stefano De Gironcoli could give you a more precise view on

[Pw_forum] Re : Band gap of BN (zinc blende)

ure of gap? > > bests > > Said Asma > > -- > *De :* Layla Martin-Samos > *? :* Said Asma > *Cc :* "pw_forum at pwscf.org" > *Envoy? le :* Mercredi 18 avril 2012 15h45 > *Objet :* Re: [Pw_forum] (no subject) > > De

[Pw_forum] (no subject)

Dear Said, it is not a problem, I think, as increasing the number of atoms will fold the Brillouin zone into gamma. bests Layla 2012/4/18 Said Asma > > Dear PWScf Users, > > I did the band structure of BN (zinc blende) with two atoms and I found > aindirect > gap (like literature) Gamma-X.

[Pw_forum] Fwd: epsilon.x

Dear Mourad, Are you sure that you are running epsilon.x? because the error message indicates that the code is not recognizing the input variable "calculation". I have noticed that in your scritp you use PROJWFC_COMMAND. best regards Layla 2012/4/18 debbichi mourad > Dear PWScf Users, > > I

[Pw_forum] epsilon.x

The code is telling that he is not recognizing the input variable "calculation", are you sure that you are running epsilon.x and not projwfc.x? becouse in your job you wrote: $PROJWFC_COMMAND < MgO_eps.in > MgO_eps.out best regards Layla 2012/4/18 debbichi mourad > Dear PWScf Users, > > I

[Pw_forum] neb.x and -ndiag option

Dear Giuseppe, in principle it does, as neb calls the same getarg as pw. Try it and if you find any problem please let us know. best regards Layla 2012/4/16 Giuseppe Mattioli > > > Dear all > I've succesfully compiled the 4.99 QE version against scalapack, and > pw.x performs very well when

[Pw_forum] problem regrading convergence

Dear Bramha, infortunately this kin of behavior could happen, in particular if the elctronic groundstate could have two solutions. You can try wdeducing to 0.1 mixing_beta and choosing mixing_mode="local-TF". I hope it helps bests Layla 2012/4/15 bramha pandey > Dear all PW users, > I m

[Pw_forum] problem with neb calculations / openmpi

Layla 2012/3/19 Torstein Fjermestad > Dear Layla, > > The file is attached. > Thank you very much for your help. > > Yours sincerely, > > Torstein Fjermestad > > > > > > On Mon, 19 Mar 2012 14:53:29 +0100, Layla Martin-Samos < > lmartinsamos at

[Pw_forum] problem with neb calculations / openmpi

Dear Torstein could you send the file input.inp, just to try to reproduce the error in an other machine? bests Layla 2012/3/19 Torstein Fjermestad > Dear Prof. Giannozzi, > > Thanks for the suggestion. > The two tests I referred to were both run with image parallelization > (16 processors

[Pw_forum] Defect charge transition levels in semiconductors

Dear naphtaly yes the output of pw are the KS levels. best regards Layla 2012/2/21 naphtaly moro > Dear QE users, > I am interested in charge transition levels in defect calculations. I have > manged to calculate defect formation energies for neutral and charged > states but now I want to

[Pw_forum] How to generatie all kpoints for the case ibrav=0

Dear Trinh, ibrav=0 mean no sym, or you use the automatic way of defining the kpoint grid K_POINTS automatic nkx nky nkz shiftx shifty shiftz or if you can just write by hand a uniform kpoint grid (Monkhorst-Pack), as following: integer :: ikz, iky, ikx, nk real :: weight real :: shiftx, shifty,

[Pw_forum] Issues running PWscf with long path names

Dear Wiriwan, thank you for your notification and suggestions. I have changed the dim of lines to 512. with -input the input file was already not dumped (in the svn version). best regards Layla 2012/2/15 Wirawan Purwanto > (This is a re-send; I thought I already joined this forum before

[Pw_forum] Pseudopotentials

Dear Henry, if with "hybrid" you mean with a fraction of exact exchange. There are no pseudos with EXX fraction. I saw some calcuations made with pseudo potentials built with OEP approximation, simil Hartree-Fock. If you think that with exx the semicore could play a role, you need to include the

[Pw_forum] Corrupting "input_tmp.in" when starting jobs at once

out > > Silvia > > On Monday 06 February 2012 13:47:46 Paolo Giannozzi wrote: > > On Feb 6, 2012, at 13:26 , Layla Martin-Samos wrote: > > > Dear Silvia, we moved to this intermediate input_tmp.in for > > > preparing pw > > > to the automatic detectio

[Pw_forum] Corrupting "input_tmp.in" when starting jobs at once

Feb 6, 2012, at 13:26 , Layla Martin-Samos wrote: > > Dear Silvia, we moved to this intermediate input_tmp.in for preparing pw >> to the automatic detection of xml input format. There is no simple way >> to overcome this step. >> > > there are a few possibilities to pr

[Pw_forum] Corrupting "input_tmp.in" when starting jobs at once

Dear Silvia, we moved to this intermediate input_tmp.in for preparing pw to the automatic detection of xml input format. There is no simple way to overcome this step. One of the think you can do is to run on different directories. Do you need help for modifying the scritps? best Layla 2012/2/6

[Pw_forum] (no subject)

Dear Giacomo, you are trying to make an EXX calculation did you compile addig by hand in the make.sys file (DFLAGS and FDFLAGS) the -DEXX flag? bests Layla 2012/1/26 giacsport at libero.it > Dear All, > I have installed the 4.3.2 version of pwscf on the CINECA sp6 > machine. The

[Pw_forum] NEB in QE 4.3: NaN values of some of the initially generated images

Dear Torstein, nstep_path=0 produces a "strange behavior" as NEB starts counting at 1. So if you just set nstep_path=1 it should work. bests Layla 2012/1/16 Torstein Fjermestad > Dear all, > > I have recently made several attempts to submit a NEB calculation using > Quantum Espresso version

[Pw_forum] Fwd: postdoc position at Nova Gorica

Dear all, the University of Nova Gorica has an open position for a computational theoretician. I forward the proposal for your information. bests Layla -- Forwarded message -- From: Matjaz Valant <matjaz.val...@ung.si> Date: 2012/1/11 Subject: Job add To: Layla Martin

[Pw_forum] NEB: wild changes in image energies

Dear Chad, as the energy barrier is very very very small maybe the use of freezing causes the algorithm to have more instabilities. bests Layla 2011/12/29 Chad Junkermeier > Hello, > I have a problem that I keep encountering when performing NEB > calculations. I will briefly describe what

[Pw_forum] Call for contributions

describing high-impact research performed with Quantum ESPRESSO. Please send your contribution to Paolo Giannozzi (giannozz at democritos.it) and Layla Martin-Samos (marsamos at sissa.it). best regards Paolo and Layla -- next part -- An HTML attachment was scrubbed... URL

[Pw_forum] gipaw parallel run is too slow

Dear Ren, there is at moment a big effort done in this direction from the computational center in Irland (ICHEC) and the developers of QE-GIPAW (see http://qe-forge.org/projects/qe-gipaw/). bests Layla 2011/11/18 Ren PJ > On Fri, 18 Nov 2011 10:54:56 +0100 > > > Dear Pengju Ren, > > when you

[Pw_forum] QE interface to DP code

m starts running and writes something in some temporary files I > suppose ( fort.15; matrixelements; k.dat; QPLDA) and then stops with the > following error: > "At line 452 of file pw2gw.f90 > Fortran runtime error: Attemtping to allocate already allocated array > 'vec_tab_d2y' "

[Pw_forum] QE interface to DP code

Dear Michele, if I remember correctly pw2gw.f90 is the interface for the Olivia Pulci's GW code. I am not sure at all that the same interface works for DP (Valerio Olevano's code, also maintained by Francesco Sottile). Maybe you should ask directly to that people. bests Layla 2011/10/28 Stefano

[Pw_forum] server maintenance

Dear all, this afternoon there will be probably some connection problems with the Quantum ESPRESSO web page due to server maintenance. thank you for your comprehension Layla -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] NEB procedure

Dear Ettore, you can put more intermediate images by hand and the NEB algorythm will "relax" then for you. I put relax within "" because neb relaxes along the perpendicular directions of the chain. best regards Layla 2011/9/22 Ettore Baldini-Neto > Dear users, > > I have some questions

[Pw_forum] B3LYP hybrid density functional

Dear Ali, could you, please, be more explicit in your question? in principle for using B3LYP with pw, you just need to specify in system namelist input_dft="b3lyp", and this is independent of the element. cheers Layla 2011/8/23 ali ghafari > Dear All > > I would like to use B3LYP hybrid

[Pw_forum] QE v4.3.2 failed to read the input file of v4.3

Thank you very much! Lilonghua! I think that the problem is related with the "home-made and too simple" parser that we now use for dumping the input file! I'll work on improving it! thank you very much for reporting bugs! and helping us improving ESPRESSO. Layla 2011/8/17 lilonghua > Dear

[Pw_forum] QE v4.3.2 failed to read the input file of v4.3

Dear Jorg, if you make an "ls" do you see somewhere (in ./ or in out_dir) a file called "input_tmp.in"? cheers Layla 2011/8/16 J?rg Buchwald > thats strange. > here is the output file, it is the same error message, as the one > of longhua. > > -- > Program PWSCF v.4.3.2 starts on

[Pw_forum] QE v4.3.2 failed to read the input file of v4.3

Dear Jorg and Lilonghua I just have tested the example Jorg sent, and I did not find any input error with 4.3.2. Boh! I do not know! Can you send the output with the exact error message? thank you for your collaboration Layla 2011/8/16 J?rg Buchwald > Hi, > i have the same problem (with the

[Pw_forum] compiling error during the installation of the GPU release of Quantum ESpresso

Dear Fabrizio there is a specific mailing list for questions/problems with the GPU implementation ( q-e-gpgpu at qeforge.qe-forge.org). You can subscribe at http://qe-forge.org/mailman/listinfo/q-e-gpgpu . best regards Layla 2011/8/5 fabrizio gala > thanks for your fast reply, >

[Pw_forum] Problem with NEB.x in QE-4.3

Dear Wang, is a strange error message. Can you try with the svn espresso version (some small bug have been fixed there for neb)? you can download it at http://qe-forge.org/scm/?group_id=10 bests Layla 2011/7/18 WANG Wei > Dear QE users, > > When I performed a NEB test (example17) by using the

  1   2   >