[Pw_forum] About the method to obtain the common tangent for determing the phase transition pressure.

to include your affiliation with your signature > > Best regards. > Hongsheng Zhao > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA

[Pw_forum] Happy New Year

Dear Quantum Espressionists, two lines just to wish all of you a successful and most happy New Year. May peace, freedom, and tolerance be with all of us! All the best to all Stefano B --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me

[Pw_forum] relaxation and TS

On Sep 30, 2010, at 3:49 PM, Masoud Nahali wrote: > > Dear Prof. Stefano Baroni and Vega Lew > > > ** shows the step in which the energy rises. I don't think that these points > indicate a TS or something like that since one may see such points through > any op

[Pw_forum] job vacancy

contact me at baroni at sissa.it (do NOT hit "reply" to the present message). Best wishes - Stefano B --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est

[Pw_forum] Fwd: job vacancy

Of course, the salary is 1800 ?/MONTH ... Begin forwarded message: > From: Stefano Baroni > Date: October 2, 2010 8:30:08 AM GMT+02:00 > To: PWSCF Forum > Subject: job vacancy > > A 2-years postdoctoral position is open at SISSA to work on the > Liouville-Lanczos appr

[Pw_forum] Displacements corresponding to -ve Phonon modes

27; Not so strange for zone-center acoustic modes (their frequency is zero exactly because they correspond to a rigid translation) > and there is no imaginary part of eigen vectors though the frequencies are > -ve. why should there be any? what do you mean by "-ve"? SB --

[Pw_forum] a questoin about pressure and bulk modulus of system

> of system.Is it correct for finite temratures,too? > > Best Regards > Meysam Pazoki > SUT > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA &a

[Pw_forum] a questoin about pressure and bulk modulus of system

nswer well posed questions. I think you should study some basic thermodynamics / statistical mechanics. Chandler's book is a very good starting point. Regards - SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406

[Pw_forum] a questoin about pressure and bulk modulus of system

On Oct 15, 2010, at 4:18 PM, Stefano Baroni wrote: > dered in their ground state. In the BO approximations, electrons are kind of > slaves who keep atoms together, but do participate in the (thermo) what I meant here, of course is that " ... electrons ... do NOT participate ...

[Pw_forum] a questoin about pressure and bulk modulus of system

conclude that I could have directed the recommendation to study more thermodynamics to myself in the first place ... In any event, I now know more than I did before, and so I hope will some of you. Thank you for making me (re-) learn something that I had long forgotten ... Stefano B --- Stef

[Pw_forum] electron-phonon interaction in semiconductor

yes - enjoy QE - SB On Oct 22, 2010, at 1:31 PM, Lihong shi wrote: > Dear all: > >I am a new user to qespresso. I wonder whether this software can calculate > the electron-phonon interaction coefficient in semiconductors. Because in the > manual, it is referred that it can calculate this

[Pw_forum] Coordinate Shifting

sure that the terminology is the universally adopted one, but it sounds clear enough to me ... SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de

[Pw_forum] Different optical mode frequency at the same q-vector

On Oct 10, 2012, at 5:13 PM, Lorenzo Paulatto wrote: > On 5 October 2012 00:33, dfsgdv dfsdf wrote: > Hi, > > Dear dfsgdv dfsdf. Mr/Mrs. Lapack! S. --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the D

[Pw_forum] Some questions about vibrational modes

n. Has it a larger frequency? Can you make a sense of it? > Thank you in advance for your help. Hope you had some ... Cheers - SB --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausan

[Pw_forum] (no subject)

On Oct 13, 2012, at 4:59 AM, somayeh fotohi wrote: > please read the attach file. why should we? no subject, no signature, a word file !?... > thanks. thanks for reposting the question in a more sensible form. SB --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on

[Pw_forum] pseudopotential

__ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (untill March 2013)

[Pw_forum] IFCs and Difference between unit cell and supercell

Eigenmode inspection ??? SB -- Stefano Baroni, Trieste -- swift message written and sent on the go On 20/ott/2012, at 20:03, karan deep wrote: > thanks for replies > > > 510.2 cm-1 > >this is the optical mode. All other zone-center modes of the sc lattice > >do not c

[Pw_forum] SCF convergence test - iteration

and it was "bash" ... SB - SISSA -- Stefano Baroni, Trieste -- swift message written and sent on the go On 22/ott/2012, at 12:11, Layla Martin-Samos wrote: > You miss a "done" after the last EOF for closing the for loop. > > cheers > > Layla > > 20

[Pw_forum] band structure in noncollinear calculation

The concept of "majority/minority" spin is ill defined in a non-collinear structure, because different spin components do not commute with each other. SB -- Stefano Baroni, Trieste -- swift message written and sent on the go On 22/ott/2012, at 18:18, Peng Chen wrote: > Dear Al

[Pw_forum] Projected DOS in noncollinear calculation

See the answer to a (almost) same question that you already asked ... SB - SISSA -- Stefano Baroni, Trieste -- swift message written and sent on the go On 23/ott/2012, at 04:42, Peng Chen wrote: > Dear All, > > In the noncollinear PDOS results, I guess the spin up/down refers to the

[Pw_forum] Landauer approach

pwcond or want ... SB -- Stefano Baroni, Trieste -- swift message written and sent on the go On 23/ott/2012, at 12:50, Amir hosseini wrote: > Dear Espresso team > > I have queston about Landauer approach. > > How to use Density-Functional Theory (ground-state) in the La

[Pw_forum] Question

Also keep an eye at the 2013 program of the ICTP. They are organizing a school on high-performance computing in late March that will be followed by a tutorial fir QE developers. Stay tuned on this mailing list ... SB - SISSA -- Stefano Baroni, Trieste -- swift message written and sent on the go

[Pw_forum] Questions regarding the K-points for an SCF calculation includes two different crystal structure

SB - SISSA -- Stefano Baroni, Trieste -- swift message written and sent on the go On 23/ott/2012, at 21:18, Tram Bui wrote: > Dear QE Users, > > I'm currently running into this issue and I wonder how the k-points can > be chosen for a simple total energy calculation of a syst

[Pw_forum] Questions regarding the K-points for an SCF calculation includes two different crystal structure

g to that super cell. Is > that correct? yes, as long as you know what you are doing SB --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (untill March 2013) La morale est une lo

[Pw_forum] Questions about the DFPT review paper

because \epsilon_v is (by definition) an eigenvalue of H_{SCF} SB --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (untill March 2013) La morale est une logique de l'action comme

[Pw_forum] Questions about the DFPT review paper

. Why the left side of Eq.25 has a null eigenvalue? > > Thank you! > > Andy > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - http://stefano.baroni

[Pw_forum] D3.x limited to Gamma point?

it to use ready-to-use complex computer codes may sometimes make it seem shorter ... As far as I understand, the "long way" is actually being walked by Francesco Mauri's group in Paris. Stefano --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of abse

[Pw_forum] Convergence of dos near band edge

rid? Thanks a lot! > > Please let me know if I need to attach the input files too. > > Bo > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype)

[Pw_forum] Difference in Total energies!

the reliable results from these two. > > Thanks > Bala > > -- > Balaji Ramanujam > Postdoctoral Research Fellow > Physics Department > Boise State University > Boise, Idaho > ___ > Pw_forum mailing list > Pw_foru

[Pw_forum] Best strategy to calculate band gap

lculate the band gap in my case? > > Sincerely, > Yura Vishnevskiy > Uni-Bielefeld, Germany > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - http://stefano.baroni.m

[Pw_forum] from read_namelists : error # 17

I've never seen hash keys used in namelists the way you do. What are they intended for? Regards, SB - SISSA, Trieste --- Stefano Baroni - swift message sent on the go: pardon my brevity On Dec 8, 2012 8:00 AM, "robinshy" wrote: > ** > ** > Dear PWscf professionals? &g

[Pw_forum] 回复: Re: from read_namelists : error # 17

> No.1239, Siping Road, Shanghai, China > 2012-12-08 > robinshy > Paolo Giannozzi > ?2012-12-08 16:15 > ???Re: [Pw_forum] from read_namelists : error # 17 > "PWSCF Forum" > ??? > > > On Dec 8, 2012, at 8:43 , Stefano Baroni wrote: &

[Pw_forum] r mesh for u(i,k,G)

Dear Fariba: pp.x does it http://www.democritos.it/pipermail/pw_forum/2008-February/008350.html If what is already implemented suits your needs, use it. If it doesn't just look into that code and see how it is done. HTH - SB - SISSA, Trieste --- Stefano Baroni - swift message sent on t

[Pw_forum] job announcement & season's greetings

this announcement to any potentially interested individual. Best wishes for a serene festive season and a happy and successful coming new year. Stefano --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials,

[Pw_forum] mode symmetry

tanyci > > nankai > university > >

[Pw_forum] Hybrid functionals for GIPAW calculations

n I find such pseudo potentials? >> >> thanks, Jarkko > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste,

[Pw_forum] Band gap

As usual, I would say: E(gap)=E(LUMO)-E(HOMO) SB --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (until March 2013) I believe in the despotism of human life and happiness agai

[Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus

tch, S. de Gironcoli, and S. Baroni, Elastic anisotropy and wave velocity of MgO at lower mantle conditions, Science, 286, 1705 (1999); erratum, ibid., 287, 43 (2000). SB --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at

[Pw_forum] Band gap

identify among the states which we > observe in gamma, those from gamma, X or L etc. --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (until March 2013) I believe in the despo

[Pw_forum] Pw_forum Digest, Vol 67, Issue 36

fiiiation is much appreciated on this forum. tsi-tsi - ZZZ --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (until March 2013) I believe in the despotism of human life and happines

[Pw_forum] charge transfer

;yes", How can calculate it? > > Thanks > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from

[Pw_forum] Technique for converging Ecut and K-points?

> converge first? > > Thanks > > Ben Palmer > Student @ University of Birmingham > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - http://stefano.baro

[Pw_forum] Technique for converging Ecut and K-points?

> converge first? > > Thanks > > Ben Palmer > Student @ University of Birmingham > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - http://stefano.baro

[Pw_forum] the Quantum ESPRESSO prize for quantum mechanical materials modeling

panel composed by Stefano Baroni (SISSA, Trieste), Giulia Galli (University of Chicago), Xingao Gong (Fudan University, Shanghai), Mark Hybertsen (Brookhaven National Laboratory, Upton, NY), and Michiel Sprik (University of Cambridge). Nominations and self-nominations are solicited for freshly

[Pw_forum] Composition can be replaced by a background charge?

___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni (skype) Le monde ne sera sauv?, s'il peut l'?tre, que par des insoumis [Andr?

[Pw_forum] the Quantum ESPRESSO prize for quantum mechanical materials modeling

panel composed by Stefano Baroni (SISSA, Trieste), Giulia Galli (University of Chicago), Xingao Gong (Fudan University, Shanghai), Mark Hybertsen (Brookhaven National Laboratory, Upton, NY), and Michiel Sprik (University of Cambridge). Nominations and self-nominations are solicited for freshly

[Pw_forum] the Quantum ESPRESSO prize for quantum mechanical materials modeling

panel composed by Stefano Baroni (SISSA, Trieste), Giulia Galli (University of Chicago), Xingao Gong (Fudan University, Shanghai), Mark Hybertsen (Brookhaven National Laboratory, Upton, NY), and Michiel Sprik (University of Cambridge). Nominations and self-nominations are solicited for freshly

[Pw_forum] time-dependent perturbation theory

.Pesic > Center for Solid State Physics and New Materials > Institute of Physics Belgrade > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA, Trieste - htt

[Pw_forum] D-band center calcaulation

eed to do. > > Adnan > doctoral student > UFJF, MG, Brazil > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaron

[Pw_forum] bulk modulus

> Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni (skype) Le monde ne sera sauv?, s'il peut l'?tre, que par des

[Pw_forum] the Quantum ESPRESSO prize for quantum mechanical materials modeling

panel composed by Stefano Baroni (SISSA, Trieste), Giulia Galli (University of Chicago), Xingao Gong (Fudan University, Shanghai), Mark Hybertsen (Brookhaven National Laboratory, Upton, NY), and Michiel Sprik (University of Cambridge). Nominations and self-nominations are solicited for freshly

[Pw_forum] job vacancy announcement

Up to three software development engineer positions will be available as of late Summer / early Fall 2015, to work in the Condensed-Matter Theory and Simulation group of SISSA, Trieste, under the joint supervision of Stefano Baroni and Paolo Giannozzi (University of Udine), to work on the

Re: [QE-users] ERROR(FoX) when executing crossing nodes

non possiamo risolvere con un check all’inizio e se il file sistema non è condiviso facciamo leggere tutto da un nodo? S. > On 12 Mar 2018, at 08:55, Pietro Delugas wrote: > > Dear Duc-Long > You are may be using a file system which is not shared between all nodes. > There in an issue in cu

Re: [QE-users] ERROR(FoX) when executing crossing nodes

read everything from a single node?" > > Maybe: there is a check I wrote some time that should report whether the > filesystem is visible to all processors or not. The check is however never > used and I am not sure how well it works. > > Paolo > > On Mon, Mar 12, 2018

Re: [QE-users] stress in electric fields

Hi Ron. Don’t know the answer to your question, but just be advised that the Quantum ESPRESSO Foundation (http://foundation.quantum-espresso.org ) offers a service of “implementation on demand”. If you want a quote, please send a request to foundat...@q

Re: [QE-users] Definition of phonon energies and band energies

See: http://dx.doi.org/10.1088/0953-8984/21/39/395502 http://dx.doi.org/10.1103/RevModPhys.73.515 http://dx.doi.org/10.1088/1361-648X/aa8f79 Better, if

Re: [QE-users] stresses and forces in applied electric fields

By the way, stress was coded long, long, ago by Stefano de Gironcoli in linear response: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.62.2853 The stress code has most likely gone lost, though Stefano may still have s

Re: [QE-users] Large difference between lattice structure simulated by pwscf code and cp.x code

not “unphysical” just inaccurate … SB > On 5 Apr 2018, at 19:39, Jie Peng wrote: > > Stefano: > > I think that is right on the spot! Let me do a calculation using Gamma point > only in pwscf and then compare again. > > So for cp.x, in order to get an accurate lattice structure, one would hav

Re: [QE-users] qexml

___ > users mailing list > users@lists.quantum-espresso.org <mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> > &g

Re: [QE-users] Error related to point group symmetry

try > > error then please help me to solve this difficulty.I will be waiting for > > the response. > > Thanks and regards, > > Anindya Bose > > Research Fellow, > > Indian Institute of Information Technology Allahabad. > > > > ___ > users m

Re: [QE-users] How to obtain fermi energy through pDOS calculation of quantum espresso?

ntum-espresso.org <mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> — Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni (Skype) If the prediction

Re: [QE-users] How to obtain fermi energy through pDOS calculation of quantum espresso?

for > semiconductor material if I use DOS calculations using 'gaussian smearing' > instead of 'occupations = fixed'? > > Thank you again. > > > Moon Taehwan, chung-ang university > 보낸 사람: Stefano Baroni mailto:bar...@sissa.it>> 대신 users > <

Re: [QE-users] Dielectric tensor

e: (919) 291-6597 > mcben...@ncsu.edu <mailto:mcben...@ncsu.edu> > > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me <http://

Re: [QE-users] Dielectric tensor

How about a good ol’ plot of the energy bands? SB > On 10 Aug 2018, at 16:44, Chandler Bennett wrote: > > Possibly it is being predicted as metallic, yes. What is the best/fastest > strategy to confirm this in QE? > > On Fri, Aug 10, 2018 at 10:41 AM Stefano Baroni <m

Re: [QE-users] HSE calculation for ZnO band structure converges slow

Which version of QE are you using? SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 15 Aug 2018, at 04:43, Tan Hengxin wrote: > > Dear Users, > > I am doing HSE calculations on wurtzite ZnO for the band structure. > However, the run converges slowly: > I us

Re: [QE-users] SCF convergeance without smearing when HO and LU are closed

for the scf calculation. > > Now I need to obtain the wfc and electronic states without smearing. > > What do you suggest to me? > > I already try all the possible combinations of the following parameters: > mixing_mode, mixing_beta, startingwfc. Why not doing a simple non

Re: [QE-users] Question on Initial and final energies in NEB

_ > users mailing list > users@lists.quantum-espresso.org <mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> — Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me

Re: [QE-users] Question on Initial and final energies in NEB

wrong way, I > will think about what you said. > > Thank again. > > Cheers. > > > > Martina Stella > Post-Doctoral researcher > Physics Department, King's College London > Strand,London WC2R 2LS UK > > From: users <mailto:users-boun...@lists

Re: [QE-users] Need example problem about silicon.

even more the learning! Stefano Baroni ___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 25 Aug 2018, at 21:05, Hao Chen wrote: > > Dear All > >I am a new user of quantum espresso. I plan to carry out some > simulations with simple cubic silicon structu

Re: [QE-users] How to carry out a series of simulations at the same time and output the stress and energy to one file?

https://www.dummies.com/DummiesTitle/UNIX-For-Dummies-5th-Edition.productCd-0764541471.html ___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 28 Aug 2018, at 02:01, Hao Chen wrote: > > Dear All > > I am a beginner of quantum espresso. I tried to run single sim

Re: [QE-users] Calculating Potential Energy Profile

fo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216

Re: [QE-users] Van der Waals with LDA functional

em? > My system is implantation of Sb in silicon. > > Thank you very much, > > Regards, > > Antoine Jay ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/lis

Re: [QE-users] Ecutwfc and ecutrho

The largest. SB -- Stefano Baroni, Trieste -- swift message written and sent on the go > On 11 Sep 2018, at 08:31, Carina Backtorp wrote: > > Hi, > > I have a question regarding how to choose ecutwfc and ecutrho. > When I check the pseudopotentials, there is a recommendatio

Re: [QE-users] symmetry error in phonon output file

, try harder. Then revert to us, if need be. SB -- Stefano Baroni, Trieste -- swift message written and sent on the go > On 11 Sep 2018, at 12:26, Anindya Bose wrote: > > Dear Sir, > You are absolutely correct,I am getting exactly these symmetries.But > transformation into D2h sy

Re: [QE-users] Primitive and conventional unit cell

charge density ir SCF potential). Other than this, as said, the two calculations, if properly done, are totally equivalent, but for the compute time that is larger for conventional cells. Why some insist in wasting their computer budget is a mystery for me as well. SB -- Stefano Baroni, Trieste

Re: [QE-users] What makes the "local ionic potential V_bare" local?

) if is usually regular down to r=0. > Will "plot_num = 11" actually give me the crystal electrostatic potential, > including the Hartree potential via FFT and ionic potential via Ewald sum? Probably so. Easy to check by yourself in some simple case if are in doubt …

Re: [QE-users] electric field

C 12.0 C.blyp-mt.UPF > ATOMIC_POSITIONS (crystal) > C0.0 0.0 0.572649573 > C1.0 0.0 0.572649573 > C0.0 0.0 0.427350427 > C 1.0 0.0 0.427350427 >

Re: [QE-users] electric field

that’s because macroscopic polarization is a property of insulators ... SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 16 Sep 2018, at 10:42, Sabike Ghasemi wrote: > > thank you for reply, > but when ocupation = smearing then i face wiht an error: > Berry

Re: [QE-users] K path of supercell

This being said, I doubt that the very concept if “energy bands” makes any sense in the presence of impurities... SB -- Stefano Baroni, Trieste -- swift message written and sent on the go > On 28 Sep 2018, at 10:46, Giuseppe Mattioli > wrote: > > > Dear Priya > > Goog

Re: [QE-users] vc-relax

649753 > C 0.00.00.427350427 > C 1.00.00.427350427 > K_POINTS automatic > 16 16 1 0 0 0 > > > best, > sabike > _______ > users ma

Re: [QE-users] molecular dynamics

w.x and cp.x? > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/> ___ users ma

Re: [QE-users] DFPT of thin metal layer: convergence has not been achieved

orea > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/> __

Re: [QE-users] DFPT of thin metal layer: convergence has not been achieved

t; Center for Quantum Nanoscience, Institute for Basic Science > Ewha Womans University, Seoul, South Korea > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Ba

Re: [QE-users] Unexpected adsorption energy

I know nothing about your system, but what you report simply seem the evidence of an endothermal adsorption, stabilized by a energy barrier. Have you got strong reasons to believe that this cannot be the case? Regards, Stefano B ___ Stefano Baroni, Trieste -- http://stefano.baroni.me > O

Re: [QE-users] QE. Planar and macroscopic potentials for heterojunction.

How could we? SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 5 Dec 2018, at 20:34, Nesrine Kouaydi wrote: > > Dear QE users > > I am trying to study the planar and macroscopic potentials for > heterojunction. I am using average.x but all the time there

Re: [QE-users] Installing on Mac

> > ___ > users mailing list > users@lists.quantum-espresso.org <mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.o

Re: [QE-users] Parallelizing SCF Calculation

I would be surprised if a 1000-atom supercell would require many more than 1 k point for any practical purpose ... SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 26 Dec 2018, at 20:23, Ankit Sharma wrote: > > Hi, > I am working on electron transport calculation i

Re: [QE-users] differently complied QE

stand, which is not so common). In case of need, revert to us. Good luck! Stefano Baroni > On 8 Jan 2019, at 00:49, Aleksandra Oranskaia > wrote: > > Thank you for the respond! > > I was confused with the difference, because if the 3rd digit is “arbitrary” > (depends on libr

Re: [QE-users] differently complied QE

lly a source of error in an equilibrium geometric > property. > > IUPUI > > On 1/7/19 10:54 PM, Stefano Baroni wrote: >> Aleksandra: >> >> you are very right and I commend you for your thoroughness. Only figures >> that can be reproduced should be report

Re: [QE-users] NEB calculation no symmetry found

e rotations (no fractional translations involved). Also, I have the impression that inversion symmetry does not help save any computer time, because in practice it has the same effects as time-reversal symmetry, which always holds. Just my worthless 5

Re: [QE-users] running error (cannot read atomic specie from: ATOMIC_POSITIONS angstrom)

“angstrom” should be enclosed in curly brackets, as in “{angstrom}” SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 14 Mar 2019, at 04:49, Haider Abbas wrote: > > Dear all, > Running quantum espresso with the input coordinates given below shows the > error >

Re: [QE-users] I need a suggestion

Who knows? SB -- Stefano Baroni, Trieste -- swift message written and sent on the go > On 21 Mar 2019, at 18:44, yasmin kani wrote: > > I am searching for Francium lattice constant for scf calculation and i could > not find it. Then I assumed Francium as a body centred cubic an

Re: [QE-users] dilectric constant

. SB -- Stefano Baroni, Trieste -- swift message written and sent on the go > On 1 Jun 2019, at 12:53, Sabike Ghasemi wrote: > > hi all, > i did PHONONIC calculation and DYNMAT calculation for calculating of > dielectric constant of a 2d material. my out file is: > > &g

Re: [QE-users] dilectric constant

... of course, I meant “one”, not “zero” ... SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 1 Jun 2019, at 13:17, Stefano Baroni wrote: > > Not sure what you want to compute, but the dielectric constant of a 2D > material is either zero or ill-defined, accordin

Re: [QE-users] Asking how to use VCA in semiconductor miscible alloy

ulation. > Is any references? > Many thanks and regards, > Tuoc Vu > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quant

Re: [QE-users] Electric Fields Calculation doesn't converge

If the number of elections per cell is odd, the system is metallic and its dielectric constant is infinite. SB -- Stefano Baroni, Trieste -- swift message written and sent on the go > On 7 Jul 2019, at 16:08, LEUNG Clarence wrote: > > Dear QE users, > > Recently, I want to

[QE-users] Two postdoctoral soon to be available in my group at SISSA

e with a quite decent living standard. — Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/> ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-

Re: [QE-users] Generate Pseudopotential

The atomic number of Carbon (Z) is alway 12 (otherwise it would be Nitrogen). If it is the atomic mass (A) that you are referring to, then it does not affect the pseudopotental, nor any electronic properties, for that matter, any way. SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me

Re: [QE-users] Generate Pseudopotential

Of course, I was meaning Z=6 for Carbon. 12 is indeed the atomic mass of the abundant isotope of carbon. Sorry for the confusion. Hope what I meant is clear nevertheless … SB > On 12 Sep 2019, at 08:07, Stefano Baroni wrote: > > The atomic number of Carbon (Z) is alway 12 (otherwise

Re: [QE-users] CFP :International Journal of Recent advances in Physics (IJRAP) November 2019, Volume 8, Number 4

Not sure this is the right place to place commercial ads. Please, refrain from doing this again. Thank you for your understanding. SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 23 Oct 2019, at 19:48, jin soo wrote: > >  > Hi There, > > International

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