[Pw_forum] hybrid functional

Hi, I am a Quantum Espresso beginner user, and I am simulating the Ta2O5 structure, with the employment of the hybrid functional PBE0. I have some questions : - if I choose a k-point grid not in automatic, how should I pick the nqx1,2,3? Is there a rule? - when one wishes to have informations (

[Pw_forum] hybrid functional

Hi, As far as I can understand there is no rule. It depends how fine you want to represent your Fock operator. Normally calculations of the Fock exchange in expensive, so its not affordable to do very fine grid calculations So I suggest you start with low nqx(1, 2, 3) and increase it systematical

[Pw_forum] hybrid functional

Dear Mohnish, thanks for you answer. I will follow your suggestion and try also HSE, with a coarser k-point mesh, (indeed with PBE0 the computation time is quiet large), and I did not know about projwfc.x. I have a further question concerning the DOS. If I wish to know about the DOS of my system

[Pw_forum] hybrid functional

Dear Valentina, Yes, projwfc.x is a postprocessing tool like dos.x, whether you want to get only the density of state, "dos.x" is enough, whereas "projwfc.x" you can obtain DOS, projected DOS (PDOS) and the magnetic moment per atom too. http://www.quantum-espresso.org/?page_id=876 Best PhD Arles

[Pw_forum] hybrid functional

Dear Arles, thanks for your answer. My doubts are about the employment of the projwfc.x, post processing tool, when using hybrid functional, since the README of the hybrid functional tutorial says that one gets into troubles when performing non-scf calculations. At the moment I see the way to

[Pw_forum] hybrid functional

Dear Valentina, You can do the calculations with the SCF run in HSE/PBE0, that shouldn't be a problem. And why do you need nscf calculation anyway to do the DOS calculation. 'nscf' calculation is needed when you are interested in band-structure where you use the ground state charge density for int

[Pw_forum] hybrid functional

Dear Monhish, thanks again for your answer. So, if I am understanding correctly I should just perform a scf run with a dense k-point grid and then go on with the DOS using projwfc.x or dos.x, that's right? I was performing a nscf run after the scf one because I was following the tutorial: http

[Pw_forum] hybrid functional

On Wed, 2013-04-10 at 09:07 +0200, "Valentina Dellac? C.R.F. S.C.p.A." wrote: > So, if I am understanding correctly I should just perform a scf run > with a dense k-point grid and then go on with the DOS using projwfc.x > or dos.x, that's right? that's right > I was performing a nscf run after t

[Pw_forum] hybrid functional

Dear Paolo, thanks a lot for the explanation. Regards, Valentina Il 04/10/2013 10:29 AM, Paolo Giannozzi ha scritto: > On Wed, 2013-04-10 at 09:07 +0200, "Valentina Dellac? C.R.F. S.C.p.A." > wrote: >> So, if I am understanding correctly I should just perform a scf run >> with a dense k-point grid

[Pw_forum] hybrid functional

Hi, thanks for the help! Valentina Il 04/10/2013 10:24 AM, mohnish pandey ha scritto: > Hi Valentina! > > Yea. You described it right :) > > > On Wed, Apr 10, 2013 at 9:07 AM, "Valentina Dellac? C.R.F. S.C.p.A." > > wrote: > > Dear Monhish, >

[Pw_forum] hybrid functional

Dear all, Is it possible to use paw methods along with hybrid functionals as implemented in QE? Best regards, F. Marsusi, Amirkabir University of Technology.​___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Hybrid functional pressure

Dear QE users, As it's written in README file of EXX_examples directory, corresponding formula of stress calculation using hybrid functionals have not yet been coded in quantum espresso. But by choosing "tstress = .true." in scf input file, there is a value for stress in scf output file. My ques

[Pw_forum] Hybrid functional pressure

On Wed, Dec 14, 2011 at 12:34 PM, Azadi, Sam wrote: > Dear QE users, > > As it's written in README file of EXX_examples directory, corresponding > formula of stress calculation > using hybrid functionals have not yet been coded in quantum espresso. > But by choosing "tstress = .true." in scf inpu

[Pw_forum] Hybrid functional pressure

On Dec 14, 2011, at 18:34 , Azadi, Sam wrote: > As it's written in README file of EXX_examples directory, > corresponding formula of stress calculation using hybrid > functionals have not yet been coded in quantum espresso. I am quite sure they have. The README should be updated P. --- Paolo Gi

[Pw_forum] Hybrid functional pressure

In any event, you can make sure by comparing the result you get with some finite-difference calculations, being aware of the usual caveats about the slow convergence of stress wrt kinetic-energy cutoff. SB On Dec 14, 2011, at 7:35 PM, Paolo Giannozzi wrote: > > On Dec 14, 2011, at 18:34 , Azad

[Pw_forum] Hybrid functional pressure

Dear Sam, I hope I have implemented correctly the formula found in: Phys. Rev. B 73, 125120 (2006). As suggested by Stefano Baroni I test it by applying finite deformations to an fcc-silicon cell. I recall that it worked well for the diagonal components of the stress, although it converges ex

[Pw_forum] hybrid functional error

Hi, I am using HSE06 hybrid functional to calculate binding energy of an atom to a molecule, because GGA gives non-consistent result compared to experimental results. The HSE06 run ends with following error after several EXX steps: task #

[Pw_forum] hybrid functional error

On Dec 17, 2011, at 11:14 , Yunpeng Wang wrote: > from expint : error # 1 > bad arguments > > Where is the problem? it is where the error message says it is: in "expint" (flib/expint.f90). If you go inside the file, you will see that this error arises when * n < 0 , or * n=0,1 and

[Pw_forum] hybrid functional error

On Dec 17, 2011, at 12:40 , Paolo Giannozzi wrote: > Please specify which version of QE you are using: there have been > several minor changes to the HSE routines since the first release. and also please specify if your calculation is spin-polarized or not. P. --- Paolo Giannozzi, Dept of Chemi

[Pw_forum] hybrid functional error

Hi PG: I am using QE version 4.3.2 and my system is spin-polarized. Yun-Peng -- From: Paolo Giannozzi Sent: Saturday, December 17, 2011 7:42 PM To: PWSCF Forum Subject: Re: [Pw_forum] hybrid functional error On Dec 17, 2011, at 12:40 , Paolo Giannozzi wrote: > Please spec

[Pw_forum] hybrid functional error

Since n is always 1, and by quickly looking at the code it should be that x>=0. Furthermore, x should be zero only if the density gradient is zero and the screening parameter is set to zero (=screening length infinity = PBE0). If you have done so, then you can fix the problem by either usi

[Pw_forum] hybrid functional error

I am sorry I can not get you. Do you recommand me to use PBE0 instead of HSE06? best, Yun-Peng -- From: hannu.ko...@epfl.ch Sent: Sunday, December 18, 2011 10:51 PM To: pw_forum at pwscf.org Subject: Re: [Pw_forum] hybrid functional error Since n is always 1, and by quickly

[Pw_forum] hybrid functional error

On Dec 17, 2011, at 15:12 , Peter Wang wrote: > I am using QE version 4.3.2 and my system is spin-polarized. it might have been fixed by this recent change: http://qe-forge.org/scm/viewvc.php?view=rev&root=q-e&revision=8264 Not sure, though P. --- Paolo Giannozzi, Dept of Chemistry&Physics&

[Pw_forum] Hybrid functional calcualtion!

Dear all, I am trying to run hybrid functional test. When I changed the number of nqx1,nqx2 and nqx3. The error information is "k + q is not an S*k " and stopped. I checked the readme file in the Exx_example. It says that the vaule of nqx1,nqx2 and nqx3 must be compatible with the k-points used (t

[Pw_forum] Hybrid functional calcualtion!

what is needed is that ,if nk1,nk2,nk3 are the parameters defining the k-point regular grid, then nk1/nqx1 nk2/nqx2 and nk3/nqx3 must all be whole integer numbers. stefano Adrain Zhou wrote: > Dear all, > > I am trying to run hybrid functional test. When I > changed the number of nqx1,nqx2 and nq

Re: [Pw_forum] hybrid functional

It should be possible but only in the version under development (snapshots here: http://www.qe-forge.org/snapshots/). It's very slow, though Paolo On Sun, Jan 29, 2017 at 5:48 AM, FARAH MARSUSI wrote: > Dear all, > > Is it possible to use paw methods along with hybrid functionals as > implemente

[Pw_forum] Hybrid functional & frl PP

Dear QE users and developers, I wonder if hybrid functionals are implemented with fully-relativistic(frl) norm-conserving pseudopotentials(and also spin-orbital interaction and non-collinear magnetism). Thank you. best, Jianpeng Liu Graduate student, Department of Physics, Rutgers University

[Pw_forum] hybrid functional and Wannier functions

Dear All: I want to study electronic structures with hybrid functional. Is it possible for us to using wannier90 package to analyse related bands at present version ? Such as WFs and bands structure. Regards, Hai-Ping -- Hai-Ping Lan Department of Electronics , Peking University , Bej

[Pw_forum] hybrid functional and Wannier functions

On Jun 23, 2009, at 20:05 , lan haiping wrote: > I want to study electronic structures with hybrid functional. > Is it possible for us to using wannier90 package to analyse > related bands at present version ? I think it is Paolo --- Paolo Giannozzi, Democritos and University of Udine, Ital

[Pw_forum] hybrid functional and Wannier functions

lan haiping wrote: > Dear All: > > I want to study electronic structures with hybrid functional. Is it > possible for us to using wannier90 package to analyse related bands at > present version ? Such as WFs and bands structure. wannier needs scalar products between wavefunctions, and I

[Pw_forum] hybrid functional and Wannier functions

Dear Paolo and Nicola : Thank you. I cannot reply email properly due to gmail is blocked by Chinese Government. It is quite a pity for us due to a so-called censorship carried out now ! regards On 6/24/09, Nicola Marzari wrote: > lan haiping wrote: >> Dear All: >> >> I want to study ele

[Pw_forum] Hybrid functional for non-scf

Dear QS users Why Hybrid functionals don't implement in non-scf ? While it can be done for scf, in this situation how can I plot band structure? Best Regards Ali -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachmen

[Pw_forum] Hybrid functional for non-scf

Dear Ali You simply can't plot an accurate band structure. Please read the following file. It contains a bit of explanation... yourQE/examples/EXX_example/README HTH Giuseppe On Thursday 15 December 2011 13:29:54 ali ghafari wrote: > Dear QS users > > > Why Hybrid functionals don't implement in

[Pw_forum] Hybrid functional q-point convergence error

Dear all, I'm trying to do a hybrid calculation of a monolayer of graphene-like material for the sake of calculating band gap. The following are the details (important part of the code is geven below): &system ibrav = 4, celldm(1) = 7.5284, celldm(3) = 5.020259255 , nat = 1

[Pw_forum] Hybrid functional q-point convergence error

On 04/12/2014 10:48 AM, Rajdeep Banerjee wrote: > from exx_grid_init : error # 2 > k + q is not an S*k > (ii) so I tried changing nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 = 4, > nqx2 =4, nqx3 = 1 in which case the error went away but the program > stopped after the completion of s

[Pw_forum] Hybrid functional q-point convergence error (Lorenzo Paulatto)

Dear Dr. Lorenzo Paulatto, thank you very much for your clarification. I understand now that nqx1 = 2, nqx2 =2, nqx3 = 1 or nqx1 = 4, nqx2 =4, nqx3 = 1 (or 6x6x1 or 12x12x1) should not cause any problem as my nk is 12x12x1. But the program stopped after the com