Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

Hi Kazume, Il 01. 06. 24 14:10, Kazume NISHIDATE ha scritto: Hi, Antonio After few geometric steps, I'll start to reduce the spread gradually until zero and decrease the number of bands to speedup the calculation. This may be the origin of your problem. You should go back to

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

y suitable settings in the makefile. With the gamma option you suggested I managed to run the calculation with 512 atoms. Antonio Il 31. 05. 24 9:13, Daniel Rothchild ha scritto: Also, you said you're doing a gamma-only calculation, but I don't see the line "gamma-point specifi

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

f the band gap about the Fermi level. Antonio Il 31. 05. 24 14:37, Kazume NISHIDATE ha scritto: Hi, Antonio a note from the manual: - nbnd INTEGER Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

n the input is obtained by truncating the periodic bulk and atoms are not at the equilibrium yet. Can you please advide on how to solve the memory issue and to provide optimal parallel parameters? Thanks a lot in advance Antonio Vahid Askarpour ha scritto: 1. You are using FD smeari

Re: [QE-users] Optimal pw command line for large systems and only Gamma point

for  wfcinit/wfcrot:    1305.21 MB Estimated static dynamical RAM per process >   2.31 GB Estimated max dynamical RAM per process >   3.60 GB Estimated total dynamical RAM >    1441.34 GB Thanks a lot in advance for your kind help. All the best Antonio On 10. 05. 24 1

[QE-users] Optimal pw command line for large systems and only Gamma point

than 1000 atoms. Thanks a lot in advance for your kind help. Antonio -- _______ Antonio Cammarata, PhD in Physics Associate Professor in Applied Physics Advanced Materials Group Department of Control Engineering - KN:G-204 Faculty of Electrical En

[QE-users] Problems in the compilation process

Dear users, Following the instructions provided in MaX School on Advanced Materials and Molecular Modelling 2021 and User's Guide for Quantum Espresso (v.7.0), I am trying to install install QE-6.7. I follow all steps and I have already overcome several error messages in the installation process, b

[QE-users] Error during calculation U parameter with hp.x

Dear Members, I have been trying to calculate the U parameter for my system (CoO2) using hp.x. However the calculation is stopped and appers the next error. == START SOLVING THE LINEAR SYSTEM =---

Re: [QE-users] convergence NOT achieved using DFT+U

Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Antonio Pan

[QE-users] convergence NOT achieved using DFT+U

Dear Members, I have been working with LiCoO2 and CoO2, performing DFT calculation to determine the intercalation potential. However, when it comes to CoO2 after adding the Hubbard correction (DFT+U) convergences cannot be reached. I have just added two lines to the original input file: lda

Re: [QE-users] Phonon SCF does not converge with semicore pseudopotentials

onic.github.io/ > <https://link.getmailspring.com/link/0161e17e-5be4-499a-80cb-610ba9c07...@getmailspring.com/1?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D> > 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 > On Fe

[QE-users] Phonon SCF does not converge with semicore pseudopotentials

ACmax-Dby-9JqZjnm1QW_LWa?dl=0 Do you have any suggestions? Thank you very much for your kind help! Best, Antonio Crepaldi-Lanza -- Department of Physics "Aldo Moro" University of Bari ___ Quantum ESPRESSO is supported by MaX (www.max-centre.e

[QE-users] ph.x and GPU architectures

Dear QE developers, I would like to ask if ph.x is available for GPU-accelerated architectures and whether it can be compiled as pw.x Thank you very much for your attention! Best regards, Antonio Crepaldi -- Università di Bari - Aldo Moro ___ Quantum

Re: [QE-users] [EXT] Environ and 2D slab pp.x potential

is message: WARNING: Unphysical forces due to core electrons are non-negligible I was not able to find any documentation about this warning and therefore I don't know how to deal with it. Thank you very much for your patience! All the best, Antonio -- Department of Physics "Aldo Moro&quo

Re: [QE-users] [EXT] Environ and 2D slab pp.x potential

gain. Best, Antonio Il giorno mar 21 lug 2020 alle ore 17:54 Andreussi, Oliviero < oliviero.andreu...@unt.edu> ha scritto: > I am sorry my answer can be misleading. The wave function and the density > also depend on the environment, but the point is that PP does not recompute > them

[QE-users] Environ and 2D slab pp.x potential

LECTROSTATIC >pbc_correction = 'parabolic' >pbc_dim = 2 >pbc_axis = 3 >tol = 5.D-13 >!inner_tol = 5.D-18 > / > EXTERNAL_CHARGES (bohr) > 2. 0.0 0.0 -14.29 1.0 2 3 > 2. 0.0 0.0 14.29 1.0 2 3 Tha

Re: [QE-users] ESM does not converge

, tot_charge=-0.1, however I still have issues with the convergence. Is -0.1e still a too large charge? Am I making mistakes in the definitions of the esm boundaries? Should my vacuum by larger? Thank you very very much for your kind help. Best, Antonio Here is my new input file: &CON

[QE-users] ESM does not converge

158 0.7395306152 2.0968941353 > Cu 0.13 1.4790602298 4.1841166096 > Cu 0.00 0.00 6.2657166039 > > K_POINTS automatic > 11 11 1 1 1 0 I do not understand where I am going wrong. Thank you very much for your help. Sincerely Antonio Crepaldi-Lanza --

[QE-users] Compilation problem on ubuntu 18.04 LTS solved

Dear sirs. Thanks to you I could solve the problem of compiling quantum espreso 6.2.1 in ubuntu 18.04 lts, and I used the following instruction suggested by Pietro Delugas: "For the compilation of previous versions of Q.E. using FoX, using with bugged versions of gcc it is sufficient to replace t

[Pw_forum] SCAN + rVV10

Hi, I am giving a try to SCAN+rVV10 using the master branch of QE available at https://github.com/QEF/q-e as of Sept. 24, 2017 (PWSCF v.6.2MaX). QE was compiled against libxc (trunk version > 3.0.0) and rVV10 kernel table was generated by *generate_rVV10_kernel_table.x* and copied to the pseudo di

Re: [Pw_forum] Why I could not run SCF calculations for Be in Quantum Espresso?

Dear Mahesh, 1) Try dos2unix < input_file > new_input_file on the Qscript file to get rid of ^M at the end of each line 2) psuedo_dir = '/uhome/p032bmd/espresso/psuedopotential/' probably should be changed to pseudo_dir = '/uhome/p032bmd/espresso/pseudopotential/' 3) outdir = /uhome/p032bmd

[Pw_forum] Problem of XCrySDen launching

Hi. Do you need this version? You can use the compiled package (binary package). Best regards. Luis On Tue, Oct 8, 2013 at 9:59 AM, Jeffrey De Lile wrote: > Dear XCrySDen users and developers, > > I am still struggling to install and launch xcrysden software. First I > installed latest versio

[Pw_forum] ionic temperature in CP

tter, you can try to start from a more stable configuration, for instance obtained from a quick relaxation by classical MD. In principle you could also try to turn on damped MD to prevent ions from moving too fast and too much in the initial stages of the CP dynamics, and see a short damped MD

[Pw_forum] Doubt: number of Kohn-Sham states and magnetization

Thank you professor Giannozzi for your reply! On Tue, Dec 18, 2012 at 11:08 AM, Paolo Giannozzi wrote: > On Tue, 2012-12-18 at 09:56 -0200, Antonio wrote: > > > 1) I'm studying a system containing 284 electrons. > > So, how is found the number of Kohn-Sham states equal

[Pw_forum] Doubt: number of Kohn-Sham states and magnetization

Dear QE's users. I've got a doubt about two points: 1) I'm studying a system containing 284 electrons. So, how is found the number of Kohn-Sham states equal to 170, before the first SCF iteraction begin (input and output files in attached)? 2) My system contains a vacancy defect. There is a carb

[Pw_forum] Hessian matrix

Yes. How could I get it? Greetings On Thu, Nov 22, 2012 at 5:29 PM, Antonio wrote: > Yes, > > > On Wed, Nov 21, 2012 at 5:52 PM, Paolo Giannozzi democritos.it>wrote: > >> >> On Nov 20, 2012, at 14:19 , Antonio wrote: >> >> > How could I get a

[Pw_forum] Hessian matrix

Yes, On Wed, Nov 21, 2012 at 5:52 PM, Paolo Giannozzi wrote: > > On Nov 20, 2012, at 14:19 , Antonio wrote: > > > How could I get a Hessian matrix in a text format from a phonon > > calculation, for example? > > you mean, the interatomic force constants in real

[Pw_forum] Hessian matrix

Dear all, How could I get a Hessian matrix in a text format from a phonon calculation, for example? Thanks in advance. -- Ant?nio M. Da Silva Jr. (PhD student) Nucleus of studies in computational chemistry (NEQC) Department of Chemistry Federal *University of Juiz de Fora* (UFJF) - Brazil http:

[Pw_forum] ph.x - nat_todo option: 13 ions to be displaced, but 243 modes calculated

Dear all, I'm running a phonon calculation (at gamma point) for a system containing 81 ions (243 modes), but allowing the displacement of only 13 ones (in order to check out this approximation for my system). According to the output file, there are 39 modes to be done. So, what do other frequencie

[Pw_forum] ph.x - nat_todo option: 13 ions to be displaced, but 243 modes calculated

Dear all, I'm running a phonon (at gamma point) calculation for a system containing 81 ions (243 modes), but allowing the displacement of only 13 ones (in order to check out this approximation for my system). According to the output file, there are 39 modes to be done. So, what the other frequenci

[Pw_forum] Frozen atomic coordinates on phonon calculations: references

Dear all, Could anyone indicate me a published paper using/testing frozen atomic coordinates on phonon calculations (nat_todo option in QE)? Thanks in advance. Ps. I'm sorry. I've sent my last message without subject! -- Ant?nio M. Da Silva Jr. (PhD student) Nucleus of studies in computational

[Pw_forum] (no subject)

Dear all, Could anyone indicate me a published paper using/testing frozen atomic coordinates on phonon calculations (nat_todo option in QE)? Thanks in advance. -- Ant?nio M. Da Silva Jr. (PhD student) Nucleus of studies in computational chemistry (NEQC) Department of Chemistry Federal *Universi

[Pw_forum] NEB calculation: the output files aren't updated but the process doesn't stop

It's ok now. Thank you professor! On Fri, Oct 5, 2012 at 4:19 PM, Paolo Giannozzi wrote: > > On Oct 5, 2012, at 20:09 , Antonio wrote: > > > I'm trying to obtain a reaction pathway through a neb calculation, > > but I've had a strange problem. After 33 n

[Pw_forum] NEB calculation: the output files aren't updated but the process doesn't stop

Dear all, I'm trying to obtain a reaction pathway through a neb calculation, but I've had a strange problem. After 33 neb iterations, in a specific scf interaction, the job doesn't progress (the output files doesn't suffer any update), despite the process doesn't stop. Some technical informations

[Pw_forum] potential units

Thanks On 18 Jan 2012, at 13:19, Paolo Giannozzi wrote: > On Wed, 2012-01-18 at 11:33 +0100, Antonio Aliano wrote: > >> Of course Ry is a unit for energy... > > potentials are always multiplied by e, so they are in energy units > (Ry unless otherwise specified, Ha for CP)

[Pw_forum] potential units

Of course Ry is a unit for energy... The question rest unchanged: what is the unit of measurements for potential data obtained by the post processing program in QE? Thank you AA On 18 Jan 2012, at 10:18, Antonio Aliano wrote: > > Dear all, > > I am calculating the potential us

[Pw_forum] potential units

Dear all, I am calculating the potential using the post processing program of QE (setting in the input file plot_num=1 or 11). I am note sure about the unit of measurements of the results. Are the Rydberg? Thank you AA -- next part -- An HTML attachment was scrubbe

[Pw_forum] quantum espresso

Hi Somayeh. I think that there is no problem with stop the calculation. But, how long it takes to be running? Relaxation calculations are delayed. Best regards, Luis A. Leon. Chemist, M.Sc. On Thu, Jan 12, 2012 at 2:06 PM, somayeh fotohi wrote: > hi, > > I am a new user of quantum espresso.

[Pw_forum] Other example with cpx problem on qe-43

Dear users. Here I describe other example with error when I use cp.x command. Input # Electronic + Ionic Dynamic + NOSE thermostat on ions &CONTROL title = ' Water Molecule ', calculation = 'cp', ndr = 52, ndw = 52, nstep = 400, iprint = 10, isave = 100, tstress = .TRUE., tprn

[Pw_forum] from cp_read_cell : error # 2

Hi, no. I have tried the examples that comes with the program, and I get the same error. I have changed this order, and I get the same error. I do not know. Thanks for your collaboration. On Thu, Sep 22, 2011 at 12:25 PM, Paolo Giannozzi wrote: > > On Sep 22, 2011, at 19:13 , Luis Antoni

[Pw_forum] from cp_read_cell : error # 2

Dear users. I have problems when I try to run cp calculations on Quantum Espresso 4.3. Below show the input and output files: Input # Ions + Cell + Electronic dynamics &CONTROL title = ' Silicon ', calculation = 'vc-cp', restart_mode = 'restart', ndr = 52, ndw = 52, nstep = 500, ip

[Pw_forum] Phonon: "data-file.#iq.#irr.xml" files

Dear Lorenzo. Thank you for your contribution. 2011/8/29 Lorenzo Paulatto : > On Mon, 29 Aug 2011 15:07:21 +0200, Antonio wrote: >> In phonon calculations are generated some "data-file.#iq.#irr.xml" >> files (*.phsave directory). In this files there are two columns

[Pw_forum] Phonon: "data-file.#iq.#irr.xml" files

Dear QE' users. In phonon calculations are generated some "data-file.#iq.#irr.xml" files (*.phsave directory). In this files there are two columns. what information are contained there? Best regards. -- Doutorando Ant?nio M. Da Silva Jr. NEQC: Nucleo de Estudos em Quimica Computacional Departam

[Pw_forum] Phonon Calculations: partial results

Dear QE's users. I'm carrying out some phonon calculations using the Espresso4.1. I would like to ask if I can check the partial results, such as the first normal mode calculated. Best regards! -- Doutorando Ant?nio M. Da Silva Jr. NEQC: Nucleo de Estudos em Quimica Computacional Departamento d

[Pw_forum] Temperature rescaling in MD calculation (DONG Rui)

your case. Antonio Tilocca University College London Date: Fri, 12 Aug 2011 10:12:12 -0400 From: DONG Rui Subject: [Pw_forum] Temperature rescaling in MD calculation To: pw_forum at pwscf.org Message-ID: Content-Type: text/plain; charset="iso-8859-1" Hi, all, I am doi

[Pw_forum] Electro-optical coefficients

Dear QE users, Somebody knows how to calculate the electro-optical coefficients (i.e. beta) by the phonon code for the Raman calculation within PWSCF? Best regards! -- Doutorando Ant?nio M. Da Silva Jr. NEQC: Nucleo de Estudos em Quimica Computacional Departamento de Quimica - ICE Universidade

[Pw_forum] Can we use "Blue moon sampling" in PWSCF

f these trajectories. (I guess the same can be done using pw.x) Antonio Tilocca UCL >5. Can we use "Blue moon sampling" in PWSCF > (yukihiro_okuno at fujifilm.co.jp) > > Date: Tue, 15 Jun 2010 12:06:30 +0900 > From: yukihiro_okuno at fujifilm.co.jp > Subject

[Pw_forum] About the mean square displacement in CP output

expected for a solid, on your short observation time. Antonio Tilocca UCL > Message: 2 > Date: Fri, 30 Apr 2010 15:15:36 + (GMT) > From: Bertrand SITAMTZE > Subject: Re: [Pw_forum] About the mean square displacement in CP > output > To: PWSCF Forum > Message-ID: <41

[Pw_forum] About the mean square displacement in CP output

MSD(t), after an initial increase, is exactly what you would expect for a solid. Antonio Tilocca UCL >From siyouber at yahoo.fr Thu Apr 29 15:09:27 2010 >From: siyouber at yahoo.fr (Bertrand SITAMTZE) >Date: Thu, 29 Apr 2010 13:09:27 + (GMT) >Subject: [Pw_forum] About the

[Pw_forum] matvecd.f

ecd.o] Error 2 but it succeeds with no errors if the -fast flag is removed: pgf77 -r8 -c matvecd.f I just wanted to report this small glitch. Antonio Tilocca UCL Chemistry

[Pw_forum] pbe0 problem

Dear Ali, I have faced the same problem. The solution I've found was to set ecutrho = 4*ecutwfc. Hope this helps! Claudio -- ** Cl?udio A. Perottoni Universidade de Caxias do Sul Centro de Ci?ncias Exatas e Tecnologia Rua Franc

[Pw_forum] Partial temperatures

partial temperatures will (should) eventually become closer to each other and to the target temperature in the equilibrated sample. Antonio Tilocca UCL >3. Partial temperatures (Jiri Houska) >Hello, >please let me have one more question on cp.x. I noticed that when >runn

[Pw_forum] pair correlation function and the choice of fnosep (fwd)

ilable, for your system, or based on some general knowledge about its characteristic vibrational modes. Antonio Tilocca Chemistry - UCL - Date: Tue, 27 Oct 2009 15:49:13 + (GMT) From: Bertrand SITAMTZE Subject: [Pw_forum] pair correlation function and the choice of

[Pw_forum] Carbon Pseudo-potential

Dear Pwscf users, I'm looking for a PBE Norm-conserving Pseudopotential for Carbon; On the quantum espresso web page i found a lot of pseudopotentials for carbon but I didn't find any PBE-norm-conserving. It sound strange to me, but i could not find it. So i wonder if anyone knows if there is apar

[Pw_forum] The difference between vc-relax and relax .

Dear Qjwang On Fri, Aug 22, 2008 at 10:12 AM, wangqj1 wrote: > > > Dear all > Could someone tell me the difference between vc-relax and relax ? > What are the functions of them . In what conditions to use them ? > > PLEASE READ THE DOCUMENTATION, it is in espresso-whateverversion/Doc/INPU

[Pw_forum] Pseudoptential for Nd

Hi Paolo On Fri, May 9, 2008 at 11:05 AM, Paolo Giannozzi wrote: > Javier Antonio Montoya wrote: > as I already mentioned several times in this forum: the problem with > such elements is not much the pseudopotential (which IS anyway a > problem: generating ultrasoft PP's for th

[Pw_forum] Pseudoptential for Nd

Dear all, Is there anyone in the forum who can provide me with a pseudo-potential (nonlinear core-correction + ultrasoft + PBE) for any of the following elements? : Sm, Nd, Pr, Ce . We are running experiments that include those elements and I could provide feedback on how well those pseudos re

[Pw_forum] OpenMPI problems with espresso 4.0cvs

Dear Riccardo, First of all let me clarify that "-in" is not an option for mpirun but for espresso itself, i.e. you should type something like mpirun -np 4 directory/where/espresso/is/pw.x -in file.in > file.out instead of mpirun -np 4 directory/where/espresso/is/pw.x < file.in > file.out Tha

[Pw_forum] Re: NVT dynamics

r of mass fixed after every step, but I don't know if this feature is still active. Hope this helps, Antonio Antonio Tilocca Department of Chemistry University College London > --__--__-- > > Message: 4 > Date: Tue, 27 Feb 2007 11:13:40 -0500 > From: "Nichols A. Ro

[Pw_forum] [OT] Boinc

BOINC is a software for distributed calculations that runs on almost most of platforms during idle time of cpus. It is used for several scientific project. http://boinc.berkeley.edu/projects.php I have just joined PROTEINS at HOME has anybody idea about the qualities of the various projects l

[Pw_forum] If some geek wants some fun: pwscf on cell.

Paolo Giannozzi ha scritto: > On Nov 26, 2006, at 3:14 , Antonio Suriano wrote: > >> This supercomputer costs only 599 euros, it is developed >> by Sony and its name is Playstation 3. > > the major stumbling block is to convince the funding agency > that you need a Play

[Pw_forum] If some geek wants some fun: pwscf on cell.

IBM has developed a new fast parallel processor called Cell with 8 cores. This processor is specialized in operations on vectors and matrices and it is piloted by an evolution of PPC. Some people can run Linux on this kind of machines (Yellow DOG Linux). I think it will be very interesting if so

[Pw_forum] forces & energy conservation in cp

experienced similar problems? thanks, Antonio Tilocca

[Pw_forum] pools and neb

Il giorno 09/mag/06, alle ore 18:05, Paolo Giannozzi ha scritto: > On Tuesday 09 May 2006 17:26, Antonio Suriano wrote: > >> pw 2.* sometimes crashes when we use k points paralization >> with neb. > > "sometimes"="in a deterministic way", or "ra

[Pw_forum] pools and neb

Hi pw 2.* sometimes crashes when we use k points paralization with neb. My questions: 1) How to use image paralization? (some example of input file) 2) is 3.* affected by this bug? 3) Is it possible to convert 2.* path file to 3.* path files for a restart? 4) Is 4 processors for pool and as po

[Pw_forum] fftw3

expert) architecture and this can be a speed improvement (50%?) for espresso that makes a lot of fft. Antonio Suriano Phd student in Condensed Matter to Sissa/ISAS Trieste suriano at sissa.it antoniosuriano at yahoo.it Room 205 new building +39 347 8577081 (Vodafone - main number and MSN contact

[Pw_forum] about elphon.f90

um (mu, vu) & * dyn (vu, nu) ) what this transformation (dyn* elphsum dyn) means? Thank you in advance Antonio Sanna

[Pw_forum] Oxygen PW91 pseudopotential and platinum PBE pseudopotential

Hi i have generated using van der bilt code a Pw91 Oxygen pseudo and a Pbe platinum pseudo. I have used the input files provided with the package and suited for PBE oxygen and PW91 platinum, just changing the exchange type. I was said that this is the standard procedure. For test purpose i'