Re: [QE-users] No plane waves found: running on too many processors?

Seems like symmetric partitioning of the basis set leaves no plane waves for some processors. You can just raise the cutoff. On Wed, Aug 4, 2021 at 12:04 AM SYED ZAIN MEHMOOD wrote: > I was vc-relaxing a bulk structure of a Rare Earth element "Gd" and it was > taking so long for *48

Re: [QE-users] convergence problem for a molecule

> occupations='smearing' Unless your molecule is open-shell or has a tiny HOMO-LUMO gap you must use occupations='fixed' as it is an insulator. Ilya Ryabinkin, Senior Research Scientist, OTI Lumionics Inc, Toronto, ON, CANADA On Mon, Jan 4, 2021 at 11:41 PM Dr. K. C. Bhamu wrote: > D

Re: [QE-users] Thermodynamics with DFT+U

similar to using self-consistent vs HF densities in DFT to get the total energies (see K.Burke works on that). But in general, the study of this interesting question seems to be a real scientific challenge. -- Ilya Ryabinkin, Senior Research Fellow, OTI Lumionics Inc Toronto, Canada. On Thu, Oct 29

Re: [QE-users] ONCV pseudopotential files are "not readable"

You should check file permissions. On Fri, Jun 19, 2020 at 9:05 PM Jibiao Li wrote: > Dear All, > > I am trying to perform calculations using ONCV pseudopotential files > online, but the calculations always complain that the files are "not > readable". Any idea to resolve this issue? > > > >

Re: [Pw_forum] Different Errors of Raman calculations for ZnO and ZnS

-0.5000 > 0. 0. 1. > ATOMIC_SPECIES > Zn 65.409 Zn.pbe-d-hgh.UPF > O 15.999 O.pbe-hgh.UPF > ATOMIC_POSITIONS (alat) > Zn 2.010975287 0.487933254 -0.051360548 > Zn 1.234717421 0.199473387 0.44837 > O1.051679030 0.488287222 -0.051814333 > O

Re: [Pw_forum] Error from Raman calculation by QE 6.1

0.374653315 > S -0.3 -0.7 0.874653315 > Zn 0.3 0.7 0.000346685 > Zn -0.3 -0.7 0.500346685 > K_POINTS automatic > 6 6 6 0 0 0 > > > _______ > Pw_forum mailing list > Pw_forum@pwscf.o

Re: [Pw_forum] Error: ...excited on signal 9 (killed)

t all. > Will appreciate any suggestion. Thanks Amar > > > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *** Ilya

Re: [Pw_forum] Reading *.out file

ameters. > thanks > Amar > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *** Ilya Ryabinkin

Re: [Pw_forum] problem with final scf calculation with vc-relax

> > Leonid Kahle > > -- > > Doctoral Assistant > EPFL STI IMX THEOS > ME-D2 1019 (Bâtiment ME) > Station 9 > CH-1015 Lausanne (Switzerland) > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://

Re: [Pw_forum] Run QE with space_group and "ATOMIC_POSITIONS crystal_sg"

;>>> Pw_forum mailing list >>>> Pw_forum@pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> >>> -- >>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >>> Un

Re: [Pw_forum] Documentation on atomic velocities

Ilya > Luis E. Gonzalez > Universidad de Valladolid. > > > On Tue, 21 Mar 2017, Ilya Ryabinkin wrote: > >> By the way, to resume an interrupted MD run you DON'T need >> ATOMIC_VELOCITIES. They are useful only if you'd like to start (for >> whatever reason) with

Re: [Pw_forum] Documentation on atomic velocities

>> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.o

Re: [Pw_forum] Problem: different output with identical input

C 9.783306562 9.783306562 8.019670109 > > > Final coordinates: The first two rows for ecutwfc=60 for two runs with > identical input are: > > ATOMIC_POSITIONS (angstrom) > C 8.904988579 8.904988579 8.904988579 > C 9.783426086 9.783426086 8.031809869 > >

Re: [Pw_forum] MPIR_Get_contextid_sparse_group(1318): Too many communicators

Here is the link to Intel forum https://software.intel.com/en-us/forums/intel-clusters-and-hpc-technology/topic/643691 On Thu, Sep 15, 2016 at 1:53 PM, Ilya Ryabinkin <igryabin...@gmail.com> wrote: > Sorry, colleagues, seems like it is a MKL bug discussed quite recently: > > http

Re: [Pw_forum] MPIR_Get_contextid_sparse_group(1318): Too many communicators

Sorry, colleagues, seems like it is a MKL bug discussed quite recently: http://qe-forge.org/pipermail/pw_forum/2016-May/109821.html I apologize for the omission. -- I. On Thu, Sep 15, 2016 at 1:45 PM, Ilya Ryabinkin <igryabin...@gmail.com> wrote: > I'm getting received these error

[Pw_forum] MPIR_Get_contextid_sparse_group(1318): Too many communicators

-dt and t steps. Could anyone comment on that? Thanks in advance, Ilya -- *** Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough

Re: [Pw_forum] Image charge interaction

onstant in the old Makov-Payne paper) so that you should >> be able to use lower U values. I've still not published the psII >> calculations and I'm not sure that I will, because it turned out that >> structural results are in a closer agreement with experiment by using >>

Re: [Pw_forum] Image charge interaction

>> If your main concern is the vertical interaction between charges you >> can discard the interaction by using the ESM boundary conditions in a >> vacuum-slab-vacuum geometry (see the manual, the implementation is >> very simple and the calculation is stable in my han

Re: [Pw_forum] Image charge interaction

CP can help: > > http://www.quantum-espresso.org/wp-content/uploads/Doc/cp_user_guide/node11.html > > Unfortunately, I'm not familiar with CP... > > Regards > > Thomas > > > On 09/13/2016 03:44 PM, Ilya Ryabinkin wrote: >> 2NIcola: >> >>> If I

Re: [Pw_forum] Image charge interaction

beta versione, but it is > enabled in the last daily snapshots at http://qe-forge.org/snapshots/ (no > guarantee anything works). > > hth > > On Monday, 12 September 2016 18:13:25 CEST Ilya Ryabinkin wrote: >> Dear colleagues: >> I am simulating dynamics of a charged part

[Pw_forum] Image charge interaction

and we would like to bring it back. Did anyone bother him/herslef to implement is in QE? I know VASP has this capability, but it is out of scope. Thanks in advance, I. -- *** Ilya Ryabinkin Postdoctoral

Re: [Pw_forum] ZGEMM or MATMUL for MPI environment

d) > > Paolo > > On Wed, Aug 31, 2016 at 9:54 PM, Ilya Ryabinkin <igryabin...@gmail.com> > wrote: >> >> > If the matrix S is not distributed (and if you have a copy of it on each >> > processor), MATMUL (evc, S) will be distributed exactly in the same way

Re: [Pw_forum] ZGEMM or MATMUL for MPI environment

Aug 31, 2016 at 9:16 PM, Ilya Ryabinkin <igryabin...@gmail.com> > wrote: >> >> Colleagues: >> I'm wondering what should I use to get the matrix product evc*S, where >>evc = evc(npw, nbnd) >> is a collection of MOs and >>S = S(nbnd,

[Pw_forum] ZGEMM or MATMUL for MPI environment

hat is happening in the MATMUL(evc, S) Ilya -- *** Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough http://www.utsc.utoronto.ca/~aizmay

Re: [Pw_forum] Specifying initial velocities in MD

d as given. -- *** Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough http://www.utsc.utoronto.ca/~aizmaylov/Me

[Pw_forum] Specifying initial velocities in MD

Dear colleagues: is it possible to specify initial velocities for atoms in pwscf/md run? From input description seems like not, but may be someone could make a trick tampering with restart files? -- *** Ilya Ryabinkin

Re: [Pw_forum] Raman

ass(1) = 28.08600, > amass(2) = 15.9940, > outdir= './scratch/', > fildyn= 'SOD.dyn', > recover = .false., > epsil = .true., > lraman= .true., > trans =

Re: [Pw_forum] Image-charge interaction in dynamics

I'm sorry for bothering you, but does anyone have if not an answer, but an opinion or suggestion on this matter? Thanks, I. On Tue, Dec 1, 2015 at 10:48 AM, Ilya Ryabinkin <igryabin...@gmail.com> wrote: > Dear colleagues: > I am trying to set up a charged molecule (ani

[Pw_forum] Image-charge interaction in dynamics

to be sure that it would be interesting not only for me. Thanks in advance, I. -- *** Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough

Re: [Pw_forum] bfgs optimization not going anywhere

___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > - Article premier - Les hommes naissent et demeurent > libres et ègaux en droits. Les distinct

Re: [Pw_forum] Fwd: band structure

http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Paolo Giannozzi, Dept. Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum

Re: [Pw_forum] extrapolation

gt; Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- *******

Re: [Pw_forum] HSE Screening Parameter

Have you tried as recommended by your output file to activate option 'verbosity = high'? I. On Nov 6, 2015 8:41 AM, "Ref Fymz" wrote: > Hey, > > Thanks for your reply. The strange thing is, when I use an 8x8x8 k-point > grid, I do actually get all of the forces / energy

Re: [Pw_forum] HSE Screening Parameter

AFAIK, forces are not implemented for hybrids, like HSE. This probably should be explicitly written in your out file (which is a good idea to attach, by the way) -- Ilya On Fri, Nov 6, 2015 at 7:17 AM, Ref Fymz wrote: > Dear pw_forum, > > > I am trying to use the HSE hybrid