[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

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 like an > error (to much memory

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 < > michael.friedr...@upb.de> wro

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 correct, it > structures as tetr

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 discussio

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 is in QE implemented. > And is it

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 standard Modules/funct.f90 list >

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 can't calculate the band structure

Re: [QE-users] Eigenvalues for vc relax not converging

Dear Priya, dft-D3 vc-relax has not been tested much, so maybe there is some issue related to stresses. Could you send the ouput? cheers Layla 2018-05-08 12:33 GMT+02:00 Priya Shrivastava : > > Dear All, > > I am trying to reproduce published data but wihtout Vdw i got wrong > results and then

[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] QE interface to DP code

w.x < file.in > file.out > > The program 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

[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 is

[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] 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? > > Than

[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

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] 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 i

[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] Fwd: compiling QE 4.3a

Hi Alain, the warnings regarding iotk are not relevant. The messages "nothing to be done for ... " are normal. This are checks to see wheter things have to be compiled or not. The last message is realy an error message and it seems the your C compiler is not recognizing its own internal function ca

[Pw_forum] Problem with newly implemented LDA -1/2 in atomic code (ld1)

H, sometime ago LDA-1/2 in pwscf was working. I saw some numbers for TiO2 anatase, But I do not remember the details. i'll ask around bests regards Layla 2011/3/29 Nicola Marzari > > > Hi, > > If I understand correctly, you generated a lda-1/2 pseudo > with the atomic code, but did a lda ca

[Pw_forum] problems with input_dft='vdW-DF' in neb.x calculations

Dear Giuseppe, the problem allocating the object is probably related to some "unexistent" deallocation. I'll take a look I give you a more precise answer. bests Layla 2011/4/16 Giuseppe Mattioli > Dear all > I'm facing a strange problem when performing neb.x calculations with the > input_dft='

[Pw_forum] bfgs patch

Dear Prof Marks, your patch has been commited few days ago. thank you very much for contributing to the QUANTUM ESPRESSO project. bests regards Layla -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110418/

[Pw_forum] problems with input_dft='vdW-DF' in neb.x calculations

download the svn version of the routines or change it by hand. (neb calls n_input_image times the read input routines of pwscf, so it was trying to allocate an object that was already allocated). bests Layla 2011/4/18 Layla Martin-Samos > Dear Giuseppe, the problem allocating the object

[Pw_forum] NEB calculation

Dear Savita, when there is no idea about the atomic configuration of intermediate minima, it is usually more convenient to divide your problem in two steps or more, because NEB converge better if the MEP contains only one main single barrier, for instance: 1) formation of CO2 (maybe this should be

[Pw_forum] NEB calculation

Dear Savita, atention the NEB input has changed in version 4.3. There is an independent executable that parses a file, see example17. For identifying the last image configuration, maybe you should make a simple relaxation of CO at a fcc site and O very close to CO. Then you can start a NEB calculat

[Pw_forum] Bug in NEB calculation with hybrid functionals

Dear Hannu, in the previous neb implementation it was NOT allowed to have different numbers of k points for different images, as pw was reading kpoints card only once. In the present implemention, the input is read n_input_image time however iosys is called just once, so for averything but the atom

[Pw_forum] HSE&PBE0 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 de

[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 addition

[Pw_forum] Change in the number of qe-forge users

Dear all, we are thinking in moving qe-forge from fusionforge to gforge. Unfortunately it seems that gforge ask for a commercial License which pro-year prince will depends on the number of users. As all of you know, nor Quantum ESPRESSO nor qe-forge have any direct financial support, so we can not

[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 th

[Pw_forum] [Q-e-developers] [Pw_users] Change in the number of qe-forge users

"unlimited" freedom that gives git could have introduced many coordination issues in the quantum ESPRESSO global management. thank you for your suggestion Layla 2012/5/18 Giovanni Cangiani > what about github ? > > best, > > Giovanni > > -- > Giovanni Cangiani >

[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

[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 Date: 2012/1/11 Subject: Job add To: Layla Martin-Samos -- prof. dr. Matjaz

[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 4.

[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 c

[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 S

[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

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] 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 se

[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 sendin

[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] 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 calc

[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

[Pw_forum] Quantum ESPRESSO v.4.3.2 available for download

Version 4.3.2 of the Quantum ESPRESSO distribution is available for download from the website http://www.quantum-espresso.org and http://www.qe-forge.org. This release fixes several bugs and contains the following improvements over version 4.3.1: * A few crystal lattices can be specified using 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, > unfortunately,

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

Dear lilonghua could you send please the input file that causes the problem you mentioned? thank you very much Layla 2011/8/6 lilonghua > ** > I think the problem is caused by the character length. when the input > character len<=79, everything is all right! > > > 2011-08-06 >

[Pw_forum] Run example error in qe-gipaw

Dear Pengju, I just try qe-gipaw example without finding any problem. One of the thing that could give some difficulties is the fact that the out dir is set to /tmp/ceresoli. Maybe you could try to change outdir to something else. bests regards Layla -- next part -- An HTM

[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 sa

[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 16Au

[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 Lay

[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 densit

[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: http://www.democritos.it/piperma

[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] 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 , Molecules and InAs

Dear Saeedeh, your input has two problems: 1) & control -->> write it without space &control 2) nqx1 = 1nq , nqx2=1nq ...-->> nqx1=1 cheers Layla 2012/9/3 Saeedeh S Ravandi > Dear Layala , > > Thanks for running EXX , my question wasnt about si , I was wondering if > the molecules in your exa

[Pw_forum] EXX_examples , Molecules and InAs

As axel told you also it is a problem with the input! send your current input file. cheers Layla 2012/9/3 Saeedeh S Ravandi > Dear Layla , > > > Unfortunetly , I still get a same error... Pf > > > sorry for bothering you :/ > > > > -- > Best Regards, > Saeedeh Ravandi > ___

[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 b

[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 vers

[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 c

[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 L

[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 me.

[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 exxdi

[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] 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. Re

[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 yo

[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 grou

[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 succes

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) are > implemented in

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 : > Dear, > > >

Re: [Pw_forum] Silicon HSE Problem

> 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 > *Sent:* 10 April 2015 14:39 > *To:* PWSCF F

Re: [Pw_forum] Silicon HSE Problem

head > 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-Samos > *Sent:* 14 May

[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 t

[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 b

[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 re

[Pw_forum] QE plugins system

Dear Dimitry, the "QE plugin system" is at the moment more something like an "automatic download, untar and compile" procedure, a part for the case of PLUMED and the future release of QMMM. We call "plugin" anything which is not related to "core routines" and is installed by some automatic procedur

[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] 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 f

[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 > "atomic-5.0.t

[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 ( http://qeforge.qe-forge.org/gf/download/frsrel

[Pw_forum] PAW+PBE0

Dear Florence, Hybrids with PAW or US are corrently not implemented. It is in the ROAD MAP and we already have some volunteers for the implementation, but we will probalby need to wait 2013. Now you can just run with norm conserving. best regards Layla 2012/8/27 florence liu > Dear all, > I am

[Pw_forum] hybrid phonons

Dear Giuseppe, not at the moment. But we are thinking in implementing it. The biggest issue is the time and hands!! Do you have some skilled PhD that could be interested in participating? bests Layla Le 12 avril 2012 14:44, Giuseppe Mattioli a ?crit : > > Dear all > Is it possible to perform h

[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 faci

[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 in

[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 t

[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 t

[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] 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) > > Dear S

[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 wha

[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 Layla

[Pw_forum] neb.x with intermediate images

Dear Patricia, the parser that generates the input files for "pw" does not recognize INTERMEDIATE_IMAGE 1. Independetly of the number of intermediate images that you have, you have to write just INTERMEDIATE_IMAGE. cheers Layla 2011/5/3 Patricia Alejandra Paredes-Olivera > yes, you are wright,

[Pw_forum] NEB error

Dear Jin, It could be indeed a problem with the parallel run as we have assume that all proc are able to read arguments as ./neb.x -inp ... . Can you specify the kind of computer where you are trying to run and the operating system? thank you very much Layla 2011/6/10 Jin Qu > I have been trou

[Pw_forum] NEB error

Dear Jin, re-examining neb.f90 I found that a mp_bcast was missing. Can you please, try the attached neb.f90, and tell me if it is working now? thank you for helping us in improving the portability Layla 2011/6/14 Jin Qu > Dear Layla, it is correct that I run the calculation as "neb.x -inp inp

[Pw_forum] Installing Quantum espresso on GPU or CPU

Dear Farid, the GPU implementation for QE is still experimental, while the combined openmp/mpi is well established. Indeed, there is still non official release enabling calculations combining CPU-GPU. As long as I know, if your architecture is a parallel computer with CPU and GPU, you can always i

[Pw_forum] Could calculate the structure of high temperature?

Hi, with pwscf you can perform Born-Oppenheimer molecular dynamics ---> with temperature. But if you just want eletronic structure of wurtzite and phonons, you set the atomic positions to wurtzite, by hand, relax the atomic positions and the cell, and you are done! bests regards Layla 2011/6/24

[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] 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] 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: http://www.democritos.it/pipermail/pw_foru

[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 regardi

[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? > > Pad

[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

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