Re: [QE-users] Effect of magnetic order on dynamic stability

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 -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

Re: [QE-users] sfc calculation for ROY structures

) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence

Re: [QE-users] fail in running Koopmans

es? Could you please help me? Thank you very much! Zongyi Wang ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on

Re: [QE-users] Too few bands

. Although not tested, there is a PBEsol version also, that would be good to use if you deal with solids. nicola -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, Nat

Re: [QE-users] Phonon calculation does not converge

Out of curiosity, wouldn’t a low cutoff (not that one should use it) miss a ghost state (that is very localized)? In passing, sssp pseudos are tested re not having ghosts, and have default suggested cutoffs. Just make sure you use the latest version 1.3 Nicola Sent from a tiny keyboard...

Re: [QE-users] [SPAM] Convergence issue in spin-polarized SCAN calculation

___ 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 -- -- Prof Nicola Marzari, Chair of Theory

Re: [QE-users] NMR of Metallic Systems

is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

Re: [QE-users] Stiffness Matrix

Sure - exercise 3 of this tutorial: Materials Cloud

Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?

Dear all, I think there is a profound misunderstanding here - make sure you understand the difference between primitive-cell calculations and density-functional perturbation theory at any arbitrary q wavevector (read 2001 RMP by Baroni et al) and finite-difference calculations in a

Re: [QE-users] Born Huang and Huang invariance conditions

les ___ 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 -- -- Prof Nicola Marzari, Ch

Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ?

rg https://lists.quantum-espresso.org/mailman/listinfo/users -- ------ Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, SNSF Head, Laboratory for Materials Simulations, Paul Scherrer Institut Contac

Re: [QE-users] Spin counting in hp.x with paramagnetic metals

espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- ---------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, SNSF Head, Labo

Re: [QE-users] question about last steps of vc-relax

://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, SNSF Head, Laboratory for Materials

Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)

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 -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials

Re: [QE-users] Download old versions of QE

/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, SNSF Head, Laboratory for Materials Simulations, Paul Scherrer Institut

[QE-users] Two tenure-track positions on electronic-structure simulations (Paul Scherrer Institute, Laboratory for Materials Simulations)

these broadly and also directly to anyone interested. Many thanks for your attention, nicola marzari -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence

Re: [QE-users] phonon bands shift

It could well be correct - lo-to splitting in low symmetry systems leads to different limits at gamma depending on direction. Nicola Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact > On 17 Sep 2022, at 15:18, Aleksandra Oranskaia > wrote: > >  > Dear users

Re: [QE-users] gamma points calculation

For intermediate sizes I tend to use the Baldereschi point ¼ ¼ ¼ and nosym .true. - unhortodox, breaks symmetry, wfc are complex, but almost as accurate as 2 2 2 1 1 1 at ¼ of the cost. nicola Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact > On 15 Sep 2022,

Re: [QE-users] Molecular dynamics calculation crashing

Try the parameters from this, and report? https://www.materialscloud.org/work/tools/qeinputgenerator 130Ry seems excessive, and difficult to say without knowing the other parameters of the run Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact > On 7 Aug 2022,

Re: [QE-users] WFs confined within the unit-cell

On 01/08/2022 18:03, Nicola Marzari via users wrote: or between different unit cells. Apologies - I meant: --> or between different MLWFs in different unit cells. nicola -- Prof Nicola Marz

Re: [QE-users] WFs confined within the unit-cell

-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre

Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

o>(École Polytechnique, France) * * Lecturers: * ** * Nicola Marzari <https://people.epfl.ch/nicola.marzari>(EPFL and PSI, Switzerland) Giovanni Pizzi <https://people.epfl.ch/giovanni.pizzi>(EPFL and PSI, Switzerland) Edward Linscott <https://people.epfl.ch/edward.

Re: [QE-users] vdW not implemented for nspin > 1 in QE 6.5

Also, stress can always be verified by looking at the numerical derivative of an energy vs strain curve, making sure the cutoffs on wfc and rho are large enough so that the stress tensor is converged. Nicola Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact >

Re: [QE-users] Is it acceptable to neglect spin, magnetism and U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO)

st peoples ___ 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 -- -- Prof Nicola Marzari, Chair of Theory and

Re: [QE-users] Slow convergence

ted by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- ---------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National

Re: [QE-users] Pseudopotentials for all-electron DFT calculations

Hopefully this one http://pseudopotentials.quantum-espresso.org/upf_files/H.coulomb-ae.UPF and you just change the z valence. By the time you get to carbon (zval 6) you are looking at 500-1000 Ry of ecutwfc Nicola Sent from a tiny keyboard... Contact info:

Re: [QE-users] banduppy for band unfolding

is message./ ___ 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 -- -- P

Re: [QE-users] Defining C diamond structure cp.x

, admittedly, extensively tested (I would trust ASE more): https://www.materialscloud.org/work/tools/qeinputgenerator nicola -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director

Re: [QE-users] LDA normconserving pseudopoential Cu

n/listinfo/users -- ------ Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, SNSF Head, Laboratory for Materials Simulations, Paul Scherrer Institut Contact info and websites at http://theoss

Re: [QE-users] Enquiry about electron-phonon calculation

___ 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 -- -- Prof Nicola Marzari, Chair of Theory and Simulation

Re: [QE-users] Oscillating volume in VC-MD

. Best regards. Andrii Date: Thu, 18 Nov 2021 17:21:10 +0100 From: Nicola Marzari To: users@lists.quantum-espresso.org Subject: Re: [QE-users] Oscillating volume in VC-MD Message-ID: <93c39f9e-473d-1c31-c0bb-00eb19123...@epfl.ch> Content-Type: text/plain; charset=UTF-8; format=flowed

Re: [QE-users] Oscillating volume in VC-MD

___ 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 -- -- Prof Nicola Marzari, Chair of Theory

Re: [QE-users] How to improve the values calculated using QE?

incorporate that in my input code? Tarik On Thu 11 Nov, 2021, 11:56 PM Nicola Marzari, <mailto:nicola.marz...@epfl.ch>> wrote: Blush :-)                         nicola On 11/11/2021 19:25, Stefano Baroni wrote: > Actually, at a closer look, and under any lighting,

Re: [QE-users] How to improve the values calculated using QE?

Blush :-) nicola On 11/11/2021 19:25, Stefano Baroni wrote: Actually, at a closer look, and under any lighting, you are much more handsome than Brad Pitt. SB On 11 Nov 2021, at 19:21, Nicola Marzari via users <mailto:users@lists.quantum-espresso.org>&

Re: [QE-users] How to improve the values calculated using QE?

ax-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- ------ Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Com

Re: [QE-users] [QE-developers] Inquiry: Quantum Espresso

___ developers mailing list develop...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/developers -- -- Prof Nicola Marzari, Chair of Theory

[QE-users] Two posdoctoral openings - Wannier/Hubbard/Koopmans

. The full ad is here below, and the deadline is Oct 31: https://psi-k.net/jobs/epfl-theos-marzari-two-postdoctoral-position-on-s/ Many thanks for your attention, nicola -- -- Prof Nicola

Re: [QE-users] Atomic velocities units

)=(r(t+1)-r(t-1))/(2 dt) (note also the sign) nicola -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, SNSF

[QE-users] review on electronic-structure methods and computational materials design

(it's an "Insight" on Computational Materials Design): https://www.nature.com/collections/dhcfgffecf Any comments or corrections (directly to me) also very welcome! nicola -- Prof Nicola Marz

Re: [QE-users] under pressure PbTaSe2 vc-relax calculation

) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- ---------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competen

Re: [QE-users] Query about density of states calculations for crystalline and amorphous supercells

-- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project

[QE-users] postdoctoral (or PhD) positions on spectroscopies with Quantum ESPRESSO and ENVIRON

/EPFL-THEOS-Operando.pdf These would also be suitable to an experienced student wanting to pursue a PhD in the field. nicola -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials

[QE-users] Vanderbilt and Resta online lectures - CECAM-MARVEL "Classics in molecular and materials modelling"

he country will be on summer time then, while Europe is still on winter time). Happy viewing,             nicola marzari CECAM-MARVEL "Classics in molecular and materials modelling" In this series, organized jointly by CECAM <https://www.cecam.org/> (Centre Européen de Calc

Re: [QE-users] Appropriate wavefunction cutoff

Also, find your pseudos here and get a reliable estimate: https://www.materialscloud.org/discover/sssp/                 nicola On 11/02/2021 10:34, SOUMYAKANTA PANDA via users wrote: Dear Hadibandhu Moharana First try to converge the ground state energy by relaxing your system by varying

Re: [QE-users] oxidation state of the Mn-atom

some references that might help https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.166403 https://journals.aps.org/prx/abstract/10.1103/PhysRevX.10.041031 https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00281 On 09/02/2021 19:59, Offermans Willem wrote: Hi Oukahou and Quantum

Re: [QE-users] "Re2: Convergence Issues?"

Dear Stefano, Lucas, this is one of the few areas where I disagree with Stefano - I think we should use the free energy (forces and stresses are the total derivative of the free energy, not the internal energy), and that level-crossing instabilities are exceedinfly difficult to cure with

Re: [QE-users] mechanical stability under pressure from phonons

I think what Grimvall is saying is that there has been no rigorous discussion before, but in their review they make this discussion, and show how the stability condition for phonons does not need any correction - the material collapses at the pressure where the phonon dispersions calculated

Re: [QE-users] Replace vacuum with virtual environment of different permittivity

Dear Rakesh, the ENVIRON libraray can do that: http://www.quantum-environ.org Note that interesting and important effects could come from the interface states of the perovskites, though, and so a continuum model might not be enough - it also depends if you care about the interface with a

Re: [QE-users] Segmentation fault when using ph.x, MacOSX

You could also try and run it from inside the Quantum Mobile - that's an ubuntu virtual machine that you can load on your Max: https://quantum-mobile.readthedocs.io/en/latest/index.html                 nicola On 13/12/2020 12:06, Paolo Giannozzi wrote: If it crashes when function "zdotc"

Re: [QE-users] convergence problem

This: https://www.materialscloud.org/work/tools/qeinputgenerator and reducing the mixing On 30/11/2020 21:42, Sohail Ahmad via users wrote: Dear QE users, Please have a look at the scf file and suggest measures so as it could get converge calculation = 'scf', restart_mode =

Re: [QE-users] Optimal QE setup for molecular crystals (pseudopotentials, k-space campling, performance) ..

Dear all, the comparisons that Andrii mentions are all done here below, and very comprehensively - so it's just a matter of studying those and understanding them (it's not rocket science, and most of you are rocket scientists): https://www.materialscloud.org/discover/sssp/ I'll keep

Re: [QE-users] Pw.x doesn't progress in supercell calculation

On 17/11/2020 09:37, Riki Suemasa wrote: Dear all, make a 1x1x1 cell. does it work? yes/no. 2x2x1? yes/no. 3x3x1? yes/no             nic I'm trying 4x4x1 supercell slab calculation using attached inputfile. Pw.x doesn't make errors but output file doesn't progerss. I think this is caused

Re: [QE-users] CASTEP to QE setup parameters conversions

On 15/11/2020 21:26, Paolo Giannozzi wrote: CASTEP uses norm-conserving pseudopotentials only, if I remember correctly, so the cutoff on the charge density (ecutrho) can be set to ecutrho=4*ecutwfc. Not very improtant for QE, but for the record they have ultrasoft - Chris Pickard coded

Re: [QE-users] CASTEP to QE setup parameters conversions

One possibility would be to upload your structure (or in principle even your CASTEP .cell file) here: https://www.materialscloud.org/work/tools/qeinputgenerator This will give you fairly reliable input parameters (cutoff, sampling, etc...) and pseudopotentials for a scf calculation, and

[QE-users] Tue Nov 17, 3pm CET: Prof. Stefano Baroni, MARVEL Distinguished Lecture

___ I list below also the two following forthcoming lectures, by Silvia Picozzi and Jens Norskov. Happy viewing, nicola marzari Prof. Silvia Picozzi

[QE-users] data/workflows positions at epfl

https://psi-k.net/jobs/two-4-year-postdoctoral-positions-marzariepfl-o/ -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http

Re: [QE-users] Query regarding k path selection, mismatching of band gap

of Physics Indian Institute of Technology Bombay Mumbai - 400076 India. On Tue, Oct 13, 2020 at 11:53 PM Nicola Marzari <mailto:nicola.marz...@epfl.ch>> wrote:  From the most to the less likely, it could be that your DOS has some broadening that masks the existence of a

Re: [QE-users] Query regarding k path selection, mismatching of band gap

-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre

Re: [QE-users] Problems with Fe ONCV pseudopotential

.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- ------ Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centr

Re: [QE-users] Problems with Fe ONCV pseudopotential

is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director

Re: [QE-users] About the Fermi level determination algorithm in q-e.

-- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project ___ Quantum ESPRESSO is supported by MaX

Re: [QE-users] How to determine degauss

so.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-mar

Re: [QE-users] Phonon Density of States by atomic type

users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR

Re: [QE-users] [QE-developers] Problem regarding installation

pers ___ developers mailing list develop...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/developers -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Mater

Re: [QE-users] Wrong position of fermi level in bulk Cr2O3

n someone please help? Regards Yuvam Bhateja IIEST Shibpur India ___ 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] Different kinds of pseudopotentials used in one calculation

://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http

Re: [QE-users] oscillating energy value during optimization

___ 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 -- -- Prof Nicola Marzari, Chair of Theory

Re: [QE-users] why scf calculation give : Error in routine cell_base_init (1): lattice parameter not specified

id=10001109108> <https://www.linkedin.com/in/ismail-benaicha-367782105/> . ___ 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] Wrong Fermi level with smearing compared to tetrahedra

mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence

Re: [QE-users] SCF calculations on WN supercell not converging

ESSO 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 -- -- Prof Nicola Marzari, Chair of Theory and Simul

[QE-users] CECAM Webinars - The importance of being H.P.C. Earnest

=-scLUoHmFo4 with the following program: 15:00   Welcome and Introduction, Ignacio Pagonabarraga (CECAM) 15:10   Nicola Marzari (EPFL): The great mysteries of computational science, and the marvelous opportunities 15:40   Claudia Filippi (University of Twente), Anthony Scemama (University

Re: [QE-users] Strong dependance of DFT+U on projector choice

ts.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact h

[QE-users] Newly-engineered Materials Cloud Archive unveiled

lable online from tomorrow (28th May) on the webpage of the event <http://www.max-centre.eu/webinar/managing-simplifying-and-disseminating-high-throughput-computational-materials-science-aiida>. With warmest regards, Giovanni Pizzi, Nicola Marzari, and the Materials Cloud team -

Re: [QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.

lman/listinfo/users -- ------ Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project ___ Quantum ES

Re: [QE-users] Charged Convergence Issues

/lists.quantum-espresso.org/mailman/listinfo/users -- ---------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epf

Re: [QE-users] error message: wrong offset

Ooops - you want SOC. Check carefully the cutoff, then - the non relativistic version needed 140 Ry. nicola On 12/05/2020 18:29, Nicola Marzari wrote: Dear all, I'm a bit tired of repeating this - but why would you want to use Eu from the PSLibrary

Re: [QE-users] error message: wrong offset

-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director

Re: [QE-users] Different implementations of the Hubbard 'U' between QE and VASP

is the USSP from the GBRV work of David Vanderbilt: https://www.materialscloud.org/discover/sssp/plot/precision/Cr nicola -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director

Re: [QE-users] Different implementations of the Hubbard 'U' between QE and VASP

the Chromium atom in my system) for both calculations. Regarding your final question, yes, I did not compute 'U' from first-principles. It was assumed after referring to various literature about the same material. Best, Shivesh -- ---------

Re: [QE-users] High symmetry path and k points

the standard k-point path. This is for 3D systems. nicola https://www.materialscloud.org/work/tools/seekpath -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director

Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

info/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/

Re: [QE-users] 3drism-enabled qe

nicola -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr

Re: [QE-users] Fireside chats for lockdown times: A gentle introduction to density-functional theory

Ooops - apologies for the reply to all. nicola -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http

Re: [QE-users] Fireside chats for lockdown times: A gentle introduction to density-functional theory

a combination of Facebook / Twitter because - I'm assured - students read that sort of thing. Occasionally, promotion this way seems to work, so would it be possible in this case? With thanks Ian Shuttleworth (Nottingham Trent University) On Tue, Apr 7, 2020 at 7:02 PM Nicola Marzari

[QE-users] Fireside chats for lockdown times: A gentle introduction to density-functional theory

l the team and partners of the Materials Cloud (https://www.materialscloud.org/team, https://www.materialscloud.org/home#partners). I'll conclude with our call for more virtual education and conferences: Less carbon, more silicon! nicola marzari Main webs

Re: [QE-users] epsilon.x

nicola On Tue, Apr 7, 2020 at 9:45 PM Fariba Islam <mailto:ezq...@gmail.com>> wrote:   I am sorry I misunderstood the error, I thought it said I need to use USPP. But it said otherwise. Thanks for your help. On Tue, Apr 7, 2020 at 9:38 PM Nicol

Re: [QE-users] epsilon.x

task #         0      from grid_build : error #         1      USPP are not implemented What is the problem, in your opinion? nicola -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials

Re: [QE-users] [QE users] pseudopotential hardness and transferability

he patch. That's what I could not test with ld1.x Bests, -- ------ Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl

Re: [QE-users] [QE users] pseudopotential hardness and transferability

with a pseudopotential is similar to the all electron calculations of the same solid. nic -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research

Re: [QE-users] [QE users] pseudopotential hardness and transferability

--- Thank you in advance, -- ---------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project ___

Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN

the time to write your reply. Thanks, Brad Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University ---- *From:* Nico

Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN

-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director

Re: [QE-users] how to study adsorption energy (Sydney Liu)

ers mailing list users@lists.quantum-espresso.org <mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users -- End of users Digest, Vol 152, Issue 2 * -- TOK TAIWAN CO.,LTD Sydney Liu E-mail : danosu...@gmail.c

[QE-users] Psi-k 2020 (EPFL, 14-17 Sep 2020)

, for a poster). All information – including registration, program, accommodation, and childcare - is available at https://www.psik2020.net <https://www.psik2020.net/>. Looking very much forward to a successful Psi-k 2020, and to seeing you all in Lausanne! Nicola Marzari Chair, Psi-k Charity and

Re: [QE-users] Issue on LDA+U test calculation on Gd

with the f explicitly included (5s2, 5p6, 4f7 5d1 6s2) (Z=28 would also have 4d10) nic -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence

Re: [QE-users] Convergence to an AFM ground state

to:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users ___ 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] AiiDA Hackathon: developing code plugins and robust scientific workflows @ Cineca, Bologna, Italy

Tseplyaev, Fabio Affinito. -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch

Re: [QE-users] convergence criterion?

/material/0/ Best Regards, Matic -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr

[QE-users] Two doctoral/postdoctoral positions, THEOS@EPFL

Dear QE users, two doctoral/postdoctoral positions are available in the Laboratory for Theory and Simulation of Materials (http://theossrv1.epfl.ch) at EPFL in Lausanne, Switzerland, under the supervision of Dr. Giovanni Pizzi and Prof. Nicola Marzari. Outstanding candidates are sought

Re: [QE-users] degauss and smearing

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 -- -- Prof Nicola Marzari, Chair of Theory

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