Re: [QE-users] Error in routine davcio at beginning of phonon calculation

Is this fact mentioned in the documentation? Paolo On Tue, Apr 9, 2019 at 11:37 PM nate szymanski wrote: > > Update: Upon further investigation, this error arose due to the inclusion > of the electron_phonon tag, which should not be added until after an > initial phonon run has been completed.

[QE-users] [SUSPECT ATTACHMENT REMOVED] unefficient parallelization of scf calculation

Dear users, I am starting to use a hpc cluster of my university, but I am very green on parallel computation. I have made a first test (test #1) on a very small-scale simulation (relaxation of a GO sheet with 19 atoms, with respect to the gamma point). The calculation took 3m20s to run on 1 pr

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] unefficient parallelization of scf calculation

On Wed, Apr 10, 2019 at 9:08 AM JULIEN, CLAUDE, PIERRE BARBAUD < julien_barb...@sjtu.edu.cn> wrote: I attached the input file and output file of test #2 > you did, but many mailers don't like that kind of attachments and don't let them go through (this output only ran 1 iteration because I inter

[QE-users] calculation of Hund's J (linear response method)

Dear all, I am giving the linear response method for Hubbard U and Hund J another go. A recent publication has obtained quite resonable values for U and J based on a hexahydrated transition metal model and I thought it might be worthwhile trying ( https://journals.aps.org/prb/abstract/10.1103/Phys

[QE-users] [SUSPECT ATTACHMENT REMOVED] unefficient parallelization of scf calculation

Thank you for pointing this out, and my apologies for this technical problem. I converted them in .txt extension in the hope that it would fit the taste of our mailers. I also limited the simulation to 1 iteration as you suggested to get a proper time report, thank you for this advice. I hav

[QE-users] unefficient parallelization of scf calculation

I am starting to use a hpc cluster of my university, but I am very green on parallel computation. I have made a first test (test #1) on a very small-scale simulation (relaxation of a GO sheet with 19 atoms, with respect to the gamma point). The calculation took 3m20s to run on 1 proc on my per

[QE-users] "vc-relax" and "relax" with hybrids

Dear QE users and developers, I have read about Adaptively Compressed Exchange Operator (ACE) approach to hybrid functionals and that it is implemented in PWSCF code. This motivates transition from VASP to QE code for our research calculations. We are working with crystal defects and are intereste

Re: [QE-users] "vc-relax" and "relax" with hybrids

The crash is due to a stupid error (a missing argument) in a call to the "errore" routine, but the routine is called because forces with USPP and PAW are not currently implemented with hybrid functionals Paolo On Wed, Apr 10, 2019 at 11:53 AM Lukas Razinkovas wrote: > Dear QE users and develop

Re: [QE-users] unefficient parallelization of scf calculation

Dear Julien, I can't give any valuable input for your question regarding the parallelization, but I think your input is wrong. Using assume_isolated needs the system to be centered around z=0. Regards Thomas On 4/10/19 11:36 AM, Julien Barbaud wrote: I am starting to use a hpc cluster of

Re: [QE-users] "vc-relax" and "relax" with hybrids

That is: you should use NC pseudopotentials! EXX works very well if you learn a couple of further tricks (ecutfock, adaptive_thr). HTH Giuseppe Paolo Giannozzi ha scritto: The crash is due to a stupid error (a missing argument) in a call to the "errore" routine, but the routine is called

Re: [QE-users] "vc-relax" and "relax" with hybrids

Thank You, Paolo and Giusepe It is really awesome to get response from You :). I will try norm conserving pseudopotentials. However, as I understand they are a bit outdated? Few additional questions if You don't mind: - Should I expect constrained orbital calculations (delta SCF) work well with h

Re: [QE-users] "vc-relax" and "relax" with hybrids

However, as I understand they are a bit outdated? Well, not at all IMHO. In the "roaring twenties" of GGA, US PPs guaranteed a significant speed up of calculations, but the density cutoff was almost the same of NC. VASP steered towards PAW some years ago, and all the EXX machinery has b

Re: [QE-users] "vc-relax" and "relax" with hybrids

I wish to add a further question to exx developers. Is it possible/complicated to implement a restart possibility from a calculation with ecutfock=A as a starting guess (for potential and wfc) of a calculation, having same ecutwfc and ecutrho, same k-points and with ecutfock=B>A? Thanks

Re: [QE-users] Compilation on a server ends with error 1

Dear Paolo, Givanni and Pietro After doing some small changes in the make.inc file inside the w90 folder, the compilation ended successfully, and everything seems to be working fine. Many thanks for your help. De: users em nome de Giovanni Pizzi Enviado: ter

[QE-users] Change in temperature control for md simulation in QE 6.4.1 compared with 6.3

Dear Quantum Espresso developers, Hopefully this might be something that is easy to track down but I cannot figure it out. We noticed that we cannot set the initial temperature in our md simulations in QE 6.4.1 (or 6.4) in the same way that works fine in QE 6.3. For example, in a simple