Re: [QE-users] Calculations with van der Waals correction stopped with an error

and DFTD4 codes. Best regards, Michal Krompiec, Merck Electronics On Thu, 8 Apr 2021 at 09:37, Jibiao Li wrote: > Hi, All > > My NEB calculations with the the parameters below go smoothly > vdw_corr = 'grimme-d2' , > but when I tried to perform N

Re: [QE-users] Discrepancy between QE and VASP when including Efield in slab system

tried SSSP pseudos? Anyway, are you expecting reasonable results for this system from PBE? Best regards, Michal Krompiec, Merck Electronics On Mon, Mar 8, 2021 at 6:40 PM Carlos Polanco Garcia wrote: > Dear all > > > > *Problem in brief:* My calculations of the change in the bandgap

Re: [QE-users] [De/hydrogenation] How can I get thermodynamic and activation parameters at some particular T and P using QE or other QE based codes

Dear K C Bhamu, To get the enthalpy and entropy at T>0 (and the zero-point energy which you haven't included yet) you need to perform a phonon calculation. Best regards, Michal Krompiec On Mon, 18 Jan 2021 at 10:16, Dr. K. C. Bhamu wrote: > Dear QE Users, > [I am using QE_6.4 and 6.6!

Re: [QE-users] reflection-absorption IR spectra

gt; file LR_Modules/dynmat_sub.f90, called by PHonon/PH/dynmat.f90 > > Paolo > > On Thu, Jan 7, 2021 at 10:58 PM Michal Krompiec > wrote: > >> Hello, >> >> In Reflection-Absorption IR (IR at grazing incidence), only modes that >> induce a nonzero dipole in the

[QE-users] reflection-absorption IR spectra

? Best regards, Michal Krompiec, Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] GHz calculation with QE

Hi Mahdi, Not really. You can get the dielectric function in MHz-THz range from the (temporal) autocorrelation of dipole moment from an MD simulation, but the timescale is way beyond the reach of DFT, by several orders of magnitude. Best regards, Michal Krompiec, Merck KGaA On Fri, Dec 18, 2020

Re: [QE-users] time consuming band structure calculation for a supercell

Dear Lorenzo, Speaking of ppcg, is there any published (or otherwise public) benchmark of ppcg vs Davidson and/or cg? For which cases can ppcg be expected to be faster? Best regards, Michal Krompiec, Merck KGaA On Mon, Dec 14, 2020 at 2:12 PM Lorenzo Paulatto wrote: > p.p.s I m

Re: [QE-users] PBEh-3c, HSE-3c, sHF-3c functional equivalent in Quantum Espresso

Hi Michal, No, -3c functionals aren’t available because they contain additional non-standard correction terms and are designed to work with a specific GTO basis set. You can control the fraction of exact exchange with exx_fraction in the section. Best regards, Michal Krompiec On Fri, 20 Nov 2020

Re: [QE-users] BLYP hybrid functional

Dear Mohamed, No it isn’t, BLYP is a GGA. TD-DFT with hybrids is implemented only for molecules (0D, gamma only). Best, Michal Krompiec, Merck KGaA On Sat, Nov 14, 2020 at 12:51 PM Mohamed Ahmed Abd-Elati wrote: > Dear all > I want to calculate the absorption coefficient for graphene

Re: [QE-users] Running efficiently on multiple nodes

Dear Brad, Fast communications means here Infiniband or other RDMA. Make sure your MPI uses RDMA, I’ve seen systems where it isn’t enabled by default. That said, if you use k-point parallelization you can get away with gigabit ethernet as Paolo mentioned. Best wishes, Michal Krompiec Merck KGaA

Re: [QE-users] NEB : path length is increasing

structure optimization. Try minimizing the initial and final structures with, say, forc_conv_thr = 1e-05. Best, Michal Krompiec Merck KGaA, Darmstadt, Germany On Mon, 26 Oct 2020 at 12:40, Antoine Jay wrote: > There is an energy barrier: > the one between your intermediate minima and your

[QE-users] viewing trajectories in VMD, axsf conversion

sers) path-to-xcrysden/bin/pwo2xsf -r 2 -a pw_output.out > movie.axsf Such axsf can then be opened in VMD etc. Best regards, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espre

Re: [QE-users] Huge difference between Wall time and CPU time in electron-phonon calculation

Dear Rafaello, Are you using a local (preferably SSD-based) scratch drive, or a very fast parallel file system? Best wishes, Michal Krompiec Merck KGaA On Wed, 30 Sep 2020 at 15:05, Raffaello Bianco < raffaello.bianco...@gmail.com> wrote: > Dear QE users and developers, > &

Re: [QE-users] Is there "recommended" values of cutoffs for ONCV pseudopotentials?

See http://www.pseudo-dojo.org/ Best, Michal Krompiec Merck KGaA On Thu, 24 Sep 2020 at 11:53, mkondrin wrote: > Dear QE developers and users, > > I wonder is there recommended values of energy and charge density > cutoffs for norm-conserving pseudopotentials like ONCV o

Re: [QE-users] Which pressure should I report on my work???

ad 1) If I understand correctly, it is because the basis set would change in every step, so the wavefunction from the preceding step couldn’t be used as a starting point for the scf, unless the bands were projected onto the new PW basis. Best, Michal Krompiec Merck KGaA On Sun, 20 Sep 2020 at 17

Re: [QE-users] MPI error using using simple.x

Dear Anibal, It is very likely that you are running out of memory. Best, Michal Krompiec Merck KGaA On Tue, 15 Sep 2020 at 13:42, Anibal Thiago Bezerra < anibal.beze...@unifal-mg.edu.br> wrote: > Dear Quantum Espresso Users and Developers, > > I'm using simple.x to get the diel

[QE-users] mBEEF-vdW

Hello, Is it possible to use the MGGA mBEEF-vdW in QE? (via libbeef or libxc) Best regards, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https

Re: [QE-users] GPU Q-E: how to use

Dear Sergey, T4 won’t help you much, even if you manage to compile QE to work with it. You need a GPU with high double-precision performance, such as V100 or P100. Best regards, Michal Krompiec Merck KGaA On Sat, 5 Sep 2020 at 22:03, Sergey Lisenkov wrote: > Dear all, > > I have

Re: [QE-users] Enabling van der Waal interaction

this for the most notable example (available in latest QE) https://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.235149 Best, Michal Krompiec Merck KGaA On Fri, Aug 21, 2020 at 2:43 PM Yuvam Bhateja wrote: > Hello experts, > > Can anyone give some valuable information on this? > > Thank y

Re: [QE-users] VASP POTCAR into Quantum Espresso formats

But what is the point if you can use D3 in QE directly? (and D4 via ASE) Best regards, Michal Krompiec Merck KGaA On Mon, Aug 17, 2020 at 8:49 PM Ilias Miroslav, doc. RNDr., PhD. < miroslav.il...@umb.sk> wrote: > > > > > > > > > > > > > > &g

[QE-users] ParO and PPCG iterative diagonalization algorithms

Hello, The release notes for QE 6.6 mention "ParO and PPCG iterative diagonalization algorithms". Are any benchmarks available? For what cases are these methods faster than CG? Best, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is suppor

Re: [QE-users] Do not reuse previous rho during relaxations

Dear Antoine, You could do it by using an external geometry optimizer. I suppose you could use ASE, and set up the QE calculator in ASE in such a way that the charge density isn't reused. Best regards, Michal Krompiec Merck KGaA On Mon, 3 Aug 2020 at 11:49, Antoine Jay wrote: > Dear

Re: [QE-users] Not geeting enough bands

You’ll get this error message if nbnd is less than half the number of valence electrons. Best, Michal Krompiec Merck KGaA On Mon, Jul 27, 2020 at 1:04 PM Poonam Kaushik wrote: > Dear QE Users, > Is there any specific reason for not getting enough bands in the > system for any material.

Re: [QE-users] Occupation calculation - epsilon.x code

Dear Andrea, It would be great if you could share the new epsilon.f90 code. If it takes time to merge it with the develop branch, can you put it in a separate one for now? Best regards, Michal Krompiec Merck KGaA, Darmstadt, Germany On Wed, 8 Jul 2020 at 20:31, Andrea Ferretti wrote: > >

Re: [QE-users] Ionization energy with HSE

Dear Shivesh, Try GWL (part of the QE distribution), it is perhaps the most economic way to calculate G0W0 quasiparticle energies, the GW energy of the valence band maximum is a much better estimate of IP than HOMO. Best, Michal On Wed, 8 Jul 2020 at 03:45, Shivesh Sivakumar wrote: > Hello

Re: [QE-users] memory problem

Dear Neelam, I am by no means an expert, but from my limited experience I can say that 4GB of RAM is not a lot, to put it mildly - but at the same time, your system isn't large. In this case, I wouldn't use any parallelization on k-points (pw.x -npool 1) and make use of symmetry as much as

Re: [QE-users] Problem implementing Exact exchange part in HSE calculation

Dear Nawaf, You may be running out of memory. Try setting ecutfock=ecutwfc (or, at most, 2*ecutwfc). Best, Michal Krompiec Merck On Sun, Jul 5, 2020 at 11:58 AM Nawaf A wrote: > Dear QE users. > I am trying to do an HSE calculation of 47 atoms (with 1 defect) > calculation, but the cal

Re: [QE-users] Smearing in metals - what are metals in the context of Quantum espresso - Reg

discussion. You can also apply it to insulators/semiconductors to improve convergence - but use gaussian smearing with a small value of degauss. Best, Michal Krompiec Merck Performance Materials Ltd. On Fri, 3 Jul 2020 at 12:25, singaravelan T R wrote: > Dear all, > In the tutorial files, there

[QE-users] Turbo_lanczos and mgga?

Hello, Does turbo_lanczos work with meta-gga? Thanks, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman

Re: [QE-users] turbo_davidson, turbo_lanczos and scissor operator

69 34 881 > http://people.epfl.ch/265334 > -- > *From:* users on behalf of > Michal Krompiec > *Sent:* Friday, June 5, 2020 2:23:26 PM > *To:* Quantum Espresso users Forum > *Subject:* [QE-users] turbo_davidson, turbo_lanczos and scissor operator

[QE-users] turbo_davidson, turbo_lanczos and scissor operator

Hello, Is it possible to use the scissor operator in a TDDFT calculation using turbo_davidson or turbo_lanczos? Best regards, Michal Krompiec Merck Performance Materials Ltd. Southampton, UK ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu

Re: [QE-users] efficient parallelization on a system without Infiniband

> 4-node time in seconds? > > In addition, you may try ELPA which usually gives better performance than > scalapack. > > Thanks, > Ye > === > Ye Luo, Ph.D. > Computational Science Division & Leadership Computing Facility > Argonne National La

[QE-users] efficient parallelization on a system without Infiniband

(size of sub-group: 7* 7 procs) So far, speedup on 4 nodes vs 1 node is 3.26x. Is it normal or does it look like it can be improved? Best regards, Michal Krompiec Merck KGaA Southampton, UK ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu

Re: [QE-users] TB09, TPSS

ere is no need of increasing the resolution of the FFT grid if > the previous SCAN job converges well. And the SCAN job on top the > PBE (or other GGA) converges well with default choices, at least for > the cases I tried. > > Regards, > > Reinaldo > > On 21/5/20 09:35,

Re: [QE-users] TB09, TPSS

Dear Reinaldo, Thanks, this sounds very promising! Did you have to use a tighter FFT grid or did the default work fine? Best, Michal Krompiec Merck KGaA On Thu, 21 May 2020 at 13:20, Reinaldo Pis Diez wrote: > > Dear Michal and folks, > > A few days ago I've faced exactly the same p

Re: [QE-users] TB09, TPSS

000 Si 0.00 2.174000 2.174000 Si 2.174000 0.00 2.174000 Si 2.174000 2.174000 0.00 C 1.087000 1.087000 1.087000 C 1.087000 3.261000 3.261000 C 3.261000 1.087000 3.261000 C 3.261000 3.261000 1.087000 On Fri, 8 May 20

[QE-users] BURAI GUI

Hello, Does anyone have experience with using the Burai GUI on a different machine than the one on which you run QE? Copying the output files into Burai's project directory doesn't work, it seems that something more is required. Best regards, Michal Krompiec / Merck KGaA

Re: [QE-users] NEB calculation

Try running without MPI, you might get a less cryptic error. Sometimes MPI error messages mask the actual errors. Best, Michal Krompiec / Merck On Wed, 13 May 2020 at 11:52, Debashrito Deb wrote: > Dear experts, > I am trying to run the example file of NEB calculation in Cygwin command &g

Re: [QE-users] TB09, TPSS

with startingpot="file", is > this waht you are doing and causes the error about the missing kinetic > energy? > > cheers > > On 5/7/20 10:33 PM, Michal Krompiec wrote: > > Hello, > > I know this was discussed here before, but I still haven’t found a > >

Re: [QE-users] TB09, TPSS

Dear Paolo, On Fri, 8 May 2020 at 09:39, Paolo Giannozzi wrote: >> it was suggested to start from a density calculated with a different >> functional, but when I try to read in PBE density, it complains that it >> cannot read the kinetic energy file (which obviously cannot be there). > this

[QE-users] TB09, TPSS

work better (and where do I get them from)? Thanks, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine divide_et_impera (1):

Dear Abdulla, No need to run on 1 processor. The error is caused by the fact that the number of k-points (1) is not divisible by the number of MPI pools (4 in your case). Run with -npool 1 instead of -npool 4. Best, Michal Krompiec Merck KGaA On Mon, 4 May 2020 at 11:59, Offermans Willem wrote

Re: [QE-users] On the use of the modified Becke-Johnson (TB09) functional

with TB09, or scf with PBE followed by scf with TB09 (restart_mode='restart'). Any suggestion would be appreciated. Thanks, Michal Krompiec Merck KGaA On Wed, 6 Nov 2019 at 19:36, Fabio Costa wrote: > > Dear users and developers > > After some more attempts to use the TB09 functional

[QE-users] error in libxc-enabled QE run: Internal List-Directed Read

Hello, When running an epsilon.x calculation following a (successful) SCF calculation, I am getting this error: Reading xml data from directory: ./sic.save/ forrtl: severe (24): end-of-file during read, unit -5, file Internal List-Directed Read Image PC

Re: [QE-users] libxc functionals not listed in Modules/funct.f90, HLE16

e input file. > However I recommend you to use the develop version of QE, since there is a > quite recent factor 2 correction in one of the gga terms of the potential > that is missing in v6.5 when libxc is used. > Best regards, > Fabrizio > > On Sun, Apr 26, 2020 at 6:40 PM Mi

[QE-users] libxc functionals not listed in Modules/funct.f90, HLE16

Dear all, is it possible to use libxc functionals not listed in Modules/funct.f90? If so, how? Specifically, I’d like to try HLE16 (GGA_XC_HLE16 (id=545) in libxc). Thanks, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max

[QE-users] MPI errors specific to head.x

it be because my system is rather small? (8 atoms, so same size as "example05") Best regards, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-es

Re: [QE-users] dielectric function from turbo_lanczos

ld be > ok): > > > _control > >itermax = 2000, <- this has to be checked > >q1 = 0.001, > >q2 = 0.000, > >q3 = 0.000 > > / > > > Regards, > > Iurii > > > -- > Dr. Iurii Timrov > Postdoctoral Researcher > ST

Re: [QE-users] Quantum Espresso results visualization

Hi Aldimar, ChemCraft (http://www.chemcraftprog.com/) has recently added QE support, although it is still very brittle. ADF and Schrodinger's Maestro can read/write QE files and automate calculations. Best, Michal Krompiec Merck KGaA On Tue, 21 Apr 2020 at 18:32, Aldimar Rodrigues wrote

Re: [QE-users] dielectric function from turbo_lanczos

r. Iurii Timrov > Postdoctoral Researcher > STI - IMX - THEOS and NCCR - MARVEL > 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 Michal

Re: [QE-users] dielectric function from turbo_lanczos

the dielectric matrix > is obtained from the susceptibility matrix (i.e. what are the prefactors). > > > HTH > > > Iurii > > > -- > Dr. Iurii Timrov > Postdoctoral Researcher > STI - IMX - THEOS and NCCR - MARVEL > Swiss Federal Institute of Technology Lausanne

[QE-users] dielectric function from turbo_lanczos

now that in principle epsilon = 1 + chi, but then the results don’t make sense. Am I missing some unit conversion or something else? Moreover, turbo_lanczos is complaining it hasn’t got enough information to compute S - what could be the cause of this? Thanks, Michal Krompiec Merck K

[QE-users] GWL: wfc_gamma_real only for GAMMA

be grateful for any advice. Best regards, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo

Re: [QE-users] array index out of bounds error in gww.x

Problem solved, my build (Intel Parallel Studio 2020, xconfigure build script, latest ELPA) was the “culprit”. I switched to GCC 8.3 (also with ELPA and xconfigure, linked with the same Intel MPI and MKL 2020) and now it doesn’t crash anymore. Has anyone else experienced issues with Intel 2020?

Re: [QE-users] array index out of bounds error in gww.x

%l_truncated_coulomb=.true. ggwin%grid_time=3 ggwin%grid_freq=3 ggwin%second_grid_i=1 ggwin%second_grid_n=10 ggwin%omega=20 ggwin%omega_fit=20 ggwin%n_grid_fit=240 ggwin%tau=9.8 ggwin%n_set_pola=16 / Best, Michal Krompiec On Wed, 15 Apr 2020 at 18:48, Michal Krompiec wrote: > > Hello, > I

Re: [QE-users] safe to enable "k-point algorithm" in turbo_lanczos?

; I guess I could just comment line 477 out in TDDFPT/src/lr_readin.f90 > to disable this error: > >! K-points are implemented but still unsupported (use at your own > risk!) >! >IF (.NOT. gamma_only ) CALL errore('lr_readin', 'k-point > algorithm is not tested yet',1) > > But how uns

[QE-users] array index out of bounds error in gww.x

%n_grid_fit=240 / Thanks in advance, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] safe to enable "k-point algorithm" in turbo_lanczos?

: ! K-points are implemented but still unsupported (use at your own risk!) ! IF (.NOT. gamma_only ) CALL errore('lr_readin', 'k-point algorithm is not tested yet',1) But how unstable is this code? Any reason not to try this? Thanks, Michal Krompiec Merck KGaA

Re: [QE-users] growing string method?

at 11:23, Michal Krompiec wrote: > > Hello, > > Does anyone know of a Growing String Method code interfaced to QE? > > Regards, > Michal Krompiec > Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espr

Re: [QE-users] epsilon.x and hybrids

Researcher > STI - IMX - THEOS and NCCR - MARVEL > 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 > Michal K

Re: [QE-users] epsilon.x and hybrids

take into account > >> the nonlocal pseudopotential contribution? > >> > >> Paolo > >> > >> On Wed, Apr 8, 2020 at 4:29 PM Manu Hegde >> <mailto:mhe...@sfu.ca >> wrote: > >> > >>Hi Michal, > &g

Re: [QE-users] epsilon.x and hybrids

utator with x will yield an additional term that is not > >> accounted for. Not sure how important it is in practice. Do I > >> remember correctly that epsilon.x also does not take into account > >> the nonlocal pseudopotential contribution? > >> >

[QE-users] epsilon.x and hybrids

Hello, Is it possible to use epsilon.x on results of a calculation with a hybrid functional (supercell, gamma point only)? Thanks, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing

Re: [QE-users] turbo_davidson/turbo_lanczos and hybrids, periodic systems

n, so you can't use this > for periodic ssystems. > Only turbo_eels.x works with periodic systems. > > best regards, > > Oscar Baseggio > > > > > Il 2020-04-07 15:54 Michal Krompiec ha scritto: > > Hello, > > Is it possible to calculate optical prop

[QE-users] turbo_davidson/turbo_lanczos and hybrids, periodic systems

Hello, Is it possible to calculate optical properties of periodic solids with TDDFpT using hybrid functionals? The documentation of d0psi_rs option of turbo_lanczos seems to say "no", could someone confirm this? Thanks, Michal Krompiec

[QE-users] growing string method?

Hello, Does anyone know of a Growing String Method code interfaced to QE? Regards, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https

Re: [QE-users] recommended methods for slab calculations

ata (e.g., calculate changes in the surface > workfunction upon the adsorption of polar molecules). > > Finally, during the first scf iteration you may experiment a bit of > instability, but it is generally not a dramatic problem... > > HTH > Giuseppe > > > Quoting Michal

[QE-users] recommended methods for slab calculations

s. Thanks, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] recommended math libraries, ELPA and XCONFIGURE

Hello, What is the recommended math library to link to, for highest performance, on a Intel-based HPC? Is it still ELPA (2017? 2019?), built with the XCONFIGURE scripts? Does anyone have experience with building QE+ELPA with gcc using XCONFIGURE scripts? Thanks in advance, Michal Krompiec Merck

Re: [QE-users] Adsorbate: k-points and smearing

the homo or > lumo would be safer to keep the smearing. > > Nicola > > Sent from a tiny keyboard... Contact info: > http://theossrv1.epfl.ch/Main/Contact > > > On 14 Jul 2019, at 17:49, Michal Krompiec > wrote: > > > > Hello, > > I’m calculating adsorption en

[QE-users] Adsorbate: k-points and smearing

choice for a closed-shell molecule? Thanks, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Bad scaling on GPU version QE

ith only four GPUs enabled). > > > > Depending on the benchmark I normally see 6x to 11x speedup. > > > > Best regards, > > Miloš > > > > *From:* users *On Behalf Of *Michal > Krompiec > *Sent:* Tuesday, July 9, 2019 9:12 PM > *To:* Quantum ESPRESSO u

Re: [QE-users] Bad scaling on GPU version QE

> stress are accelerated in v6.1 but not in v6.4). This, however, must be > done with care in order to keep the GPU development sustainable. > > Hope this helps, > kind regards, > Pietro Bonfa' > > > > On 7/8/19 10:27 PM, Michal Krompiec wrote: > > Dear Pietro, > > Wh

Re: [QE-users] segfault with HSE06

ou put the loop at line 467 of PW/src/exx.f90 inside an > 'IF(gamma_only)', the segfault should disappear. I'm just checking if that > is the only fix needed. > > Fabrizio > > On Tue, Jul 9, 2019 at 12:27 PM Michal Krompiec > wrote: > >> I got a similar segfault us

Re: [QE-users] segfault with HSE06

Jul 2019 at 13:27, Michal Krompiec wrote: > Hello, > I'm getting a segmentation fault when trying to run a HSE06 SCF > calculation in QE 6.4rc (built with gcc and OpenMPI). I got the same result > regardless of number of OMP threads (1-2) or MPI processes, it is also not > because

Re: [QE-users] Bad scaling on GPU version QE

Dear Pietro, What is the typical speed up vs a cpu-only system? Is this https://www.dcs.warwick.ac.uk/pmbs/pmbs17/PMBS17/pres/paper3.pdf still valid? Can you share any benchmarks on V100? Best, Michal Krompiec Merck KGaA, Darmstadt, Germany On Mon, 8 Jul 2019 at 20:29, Pietro BONFA' wrote

[QE-users] segfault with HSE06

9.878655120 I would be grateful for any suggestions. In the meantime, we are upgrading to 6.4.1 to see if this helps. Best regards, Michal Krompiec Merck KGaA, Darmstadt, Germany & University of Southampton ___ Quantum ESPRESSO is supported by

Re: [QE-users] Structure optimization using rvv10-scan

Dear Giovani, That is a great find. Are there any other SCAN (or TPSS, or M06l) pseudopotentials available? Especially for transition metals... Best, Michal Krompiec Merck KGaA On Thu, 6 Jun 2019 at 19:41, Giovani Rech wrote: > Hello all, > > I just wanted to give you an update on th

Re: [QE-users] norm-conserving pseudopotentials for TPSS?

the default > values from the output of pw.x: > Dense grid:32557 G-vectors FFT dimensions: ( 75, 75, 75) > ad set n1,n2 and n3 to something quiet a bit larger, ideally with small > prime factors (2, 3 or 5), in this case it could be 128 > > hth > > > > > T

Re: [QE-users] norm-conserving pseudopotentials for TPSS?

e same calculation without meta-GGA). TPSS is especially nasty. > > Paolo > > Il sab 1 giu 2019 23:48 Michal Krompiec ha > scritto: > >> Hello, >> I tried calculating a SiO2 slab with some adsorbate (optimized with PBE >> using PAW) with TPSS, but I'm getting t

[QE-users] norm-conserving pseudopotentials for TPSS?

pseudopotentials. I used norm-conserving pseudos from PseudoDojo, obtained for PBE. Is it why my calculation failed? If so, how do I generate (or where do I find) pseudos for TPSS? Thanks in advance, Michal Krompiec Merck KGaA and Univ. of Southampton ___ Quantum

Re: [QE-users] parallelization of pw.x

and usually when the number on > MPI tasks is smaller than the dimesions of the fft grid it is better to > avoid using nt. > > Hope it helps > > regards > > Pietro > On 30/05/19 16:42, Michal Krompiec wrote: > > Hello, > I am trying to run a calculation on a 2D slab w

Re: [QE-users] plotting spin polarization with pp.x

t; nfile = 1 > filepp(1) = '$FILEA-pol.dat' > weight(1) = 1.0 > iflag = 3 > output_format = 6 > fileout = '$FILE.cube' > e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0, > e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0, > nx=56, ny=40 > / > EO

[QE-users] plotting spin polarization with pp.x

, plot_num = 6 Writing data to file tmp.pp Message from routine chdens: namelist plot not found or invalid, exiting I'd be very grateful for any advice. Best regards, Michal Krompiec Merck KGaA and University of Southampton ___ Quantum

Re: [QE-users] Choosing convergence criteria for vc-relax

re not having > magnetism often one can use a dual (the ration of ecutrho/ecutwfc) > equalt to 3, or even 2, for normconserving, and 6 or even 4 for ultrasoft. > > All to be tested... > > nicola > > > On 20/05/2019 13:47, Michal Krompie

Re: [QE-users] Choosing convergence criteria for vc-relax

s achieved? Is it generally a good idea? Best regards, Michal Krompiec Associate Director at Merck KGaA and Adjunct Prof at University of Southampton On Sun, 19 May 2019 at 13:57, Nicola Marzari wrote: > > > Hi Robert, > > this issue of optimal parameters is a bit of a neverending

Re: [QE-users] assume_isolated=2D

ausanne > > > > On 25 Apr 2019, at 12:00, users-requ...@lists.quantum-espresso.org wrote: > > ------ > > Message: 2 > Date: Wed, 24 Apr 2019 17:43:57 +0100 > From: Michal Krompiec > To: Quantum Espresso users Forum > Subject: [QE-users] assume_isolated=2D > Message-ID: > >

[QE-users] assume_isolated=2D

is the height of the simulation cell, all atoms should be within [-Z_dim/4, Z_dim/4]. Thanks in advance, Michal Krompiec Merck KGaA & University of Southampton On Fri, 12 Apr 2019 at 11:07, Thomas Brumme wrote: > Dear Julien, > > it's actually described indirectly in the paper - in all figures

[QE-users] PBE + rVV10?

Hello, Is it possible to use PBE + rVV10 (or PBE+rVV10L( in QE, as described in https://arxiv.org/abs/1612.03524 ? Thanks, Michal Krompiec University of Southampton & Merck KGaA ___ users mailing list users@lists.quantum-espresso.org h

Re: [QE-users] Negatively charged isolated molecule

Dear Ernane, Have you thought of using a more sophisticated method (like GW) on [CO3]- to calculate its EA? This would give you the energy of [CO3]2- in vacuum. Best, Michal Krompiec University of Southampton & Merck KGaA On Fri, 15 Mar 2019 at 18:22, Ernane de Freitas Martins wrote: &g

Re: [QE-users] NEB error: End of file

Never mind my post - the line "BEGIN_POSITIONS" was missing. Michal On Mon, 11 Mar 2019 at 09:26, Michal Krompiec wrote: > Hello, > I'm struggling with my first NEB calculation, NEB crashes with the > following error: > input file: neb1.in, output file: neb1.out

[QE-users] NEB error: End of file

000 0.00 0.00 0.00 39.00 END_ENGINE_INPUT END Thanks, Michal Dr. Michal Krompiec School of Chemistry, University of Southampton & Merck KGaA ___ users mailing list users@lists.quantum-espresso.org https://lists.quan

Re: [QE-users] turbo_lanczos error

d using long integers > > after editing the make.inc file do a make clean before compiling. > Pietro > > On 03/08/2019 10:55 AM, Michal Krompiec wrote: > > Hello, > I'm trying to run a TDDpFT calculation on a large system, using HSE06 > functional. Turbo_lanczos crashes w

[QE-users] turbo_lanczos error

] CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2), EOF_CODE = errcodes(3)) ---^ compilation aborted for fox_init_module.f90 (code 1) I would be very grateful for any advice. Thanks, Michal Krompiec Adjunct Professor School of Chemistry, University of Southampton Highfield

Re: [QE-users] L-ACE

Thank you very much! On Mon, 4 Mar 2019 at 15:58, Paolo Giannozzi wrote: > It is sufficient to specify a nonzero localization threshold > ("localization_thr"). ACE is the default. > > Paolo > > On Mon, Mar 4, 2019 at 4:30 PM Michal Krompiec > wrote: > >>

[QE-users] L-ACE

Hello, How do I activate L-ACE in QE 6.4? Just by using ACE and specifying non-zero localization_thr, for example 0.004 as in the paper https://doi.org/10.1088/2516-1075/aaf7d4 ? Thanks, Michal Krompiec Adjunct Professor School of Chemistry, University of Southampton Highfield, Southampton SO17

[QE-users] weird errors when linking with libxc

Hello, I compiled QE 6.4rc using Intel 2018 (with MPI and MKL), with and without external libxc (built with the same compilers, using either xconfigure recipe or the supplied configure). Without libxc, the tests pass without any problems, but with libxc, at least some pw_atom tests fail, for

Re: [QE-users] HFX and USPP (QE6.3)

Dear Paolo, Do you mean L-ACE https://arxiv.org/pdf/1801.09263.pdf? Is L-ACE already available in the development branch? Best, Michal Krompiec Merck / U Southampton On Thu, 14 Feb 2019 at 15:21, Paolo Giannozzi wrote: > SCDM is coming (very) soon but not with USPP > > Paolo > >

[QE-users] GPU version, NVIDIA Tesla P4

Hello, Is there any chance that NVIDIA Tesla P4 will be supported by the GPU version of QE? Thanks, Michal Dr. Michal Krompiec Adjunct Professor School of Chemistry, University of Southampton Highfield, Southampton SO17 1BJ, UK and Head of Computational Modelling | Performance Materials

Re: [QE-users] zincblende structure, SCF convergence

Indeed this is an issue with my QE build (I've just tried with a gcc build - and all went fine!), so please disregard my previous email. Best, MK On Tue, 9 Oct 2018 at 10:52, Michal Krompiec wrote: > Hello, > I'm struggling with SCF convergence of something that should be a simple > ca

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