[Pw_forum] relativitic pseudopotential for Bi, PZ approximation

gt; --- >> PH.D. candidate Peng Tao >> Magnetism and Magnetic Materials Division >> National Laboratory for Material Science >> Institute of Metal Research, Chinese Academy of Sciences >> Phone +86-024-83978751 >> ----------- >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] Query on band crossing

rum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ------ Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] Is it possible for all-electron calculation on anions with ld1.x?

ential for an anion - the neutral is transferable enough, and studyin anions with LDA/PBE/PW91 is in any case a losing proposition. nicola -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] Is it possible for all-electron calculation on anions with ld1.x?

--- > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] Tow question about band gap and occupations= 'smearing or fixed

g list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ---------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] Consideration of Temperature in equilibrium system(T=0, P=0)

at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ---------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] pseudopotentials for C, H, O and Cl (Giuseppe Mattioli)

_ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] minimizing traffic on the pw_forum list

, but well... Can the reply_to field go directly to the poster, so that we force someone to include pw_forum explicitly if they wish to do so? nicola -- Prof Nicola Marzari, Chair of Theory and Simulation

[Pw_forum] query on fermi energy

rum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] Al pseudopotential and elastic properties

1 by the second derivative the Energy fitting > quadratic function which gave me C11=75.6GPa but this would assume that > the elastic constant is constant over the strain range(which could be > showed that's not the case for small strains(<0.01) using the > numerical second derivative). > > > -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] DC & BEC

NTS {automatic} > 8 8 8 1 1 1 > > Thanking you, > Yours sincerely, > Suza W > PhD Student > Department of Materials Science > Bangalore > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] Problem With Total-Energy Convergence vs. ecutwfc

gt; O -2.106270809 3.733135519 -10.9917052420 0 0 > H -0.038874881 3.812689877 -11.4532701530 0 0 > H -2.968874621 3.812689805 -11.4532700090 0 0 > > K_POINTS automatic > 6 6 1 0 0 0 > > As always, thanks in advance for wh

[Pw_forum] crash in pslibrary.0.2.2

gt; > Ti.pbe-nc.in <http://Ti.pbe-nc.in> > > from run_pseudo : error # 1 > Errors in PS-KS equation > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_

[Pw_forum] jellium background

ent using IMP, the Internet Messaging Program. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ------ Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

[Pw_forum] Elastic Constants

reported: http://cst-www.nrl.navy.mil/bind/static/example15/index.html that links to this paper: http://cst-www.nrl.navy.mil/users/mehl/papers/cij452.ps.gz nicola -- ---------- Prof Nicola Marzari, Chair of

[Pw_forum] Example07

tries), but not not even 24x24x24 was enough to get a good convergence of T_c (i.e. changes in broadening would affect Tc very significantly, and we didn't have enough cpu to find the sweet spot of k-points/broadening ). nicola -------

[Pw_forum] Thermal conductivity and Gruneisen parameters

know a good document about them? > > Best regards,Payam Norouzzadeh -- ---------- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modellin

[Pw_forum] WAN90_example failed in library mode

nnier90.x with -D__WANLIB and libwannier.a. > How can I solve this proplem? > 2011-08-12 > ---- > lilonghua -- -- Prof Nicola MarzariDepartment of MaterialsUniver

[Pw_forum] how to calculate elastic constants

nicola -- ---------- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM

[Pw_forum] Pw_forum Digest, Vol 48, Issue 71

> O.cpi.UPF (10.d). > > Best > Deyu -- ------ Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM

[Pw_forum] oxygen pseudopotential in tio2

> constant by 1%. > > Best > Deyu Lu > > > Deyu Lu > Assistant Physicist, Theory& Computation Group > the Center for Functional Nanomaterials > Building 735, Brookhaven National Lab > Upton, NY, 11973 > ***

[Pw_forum] Convergence of imaginary modes

a smearing scheme (or way too small a smearing). nicola -- ---------- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Model

[Pw_forum] Help for a NC PS for Zn

gram fhi2upf. nicola -- -- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac

[Pw_forum] CP simulation with ensemble-dft algorithm

c velocities, not manageable >> with the given time-step. >> Please, tell me (us) if this won't happen. >> >>Giovanni La Penna >> >> > > * > * Anglais > * Fran?ais > > * Anglais > * Fran?ais > > <javascript:void(0);> > ___

[Pw_forum] where can I find the training courses for QE?

summer training courses and I am > eager to get enrolled. But I don't know where to. Can you provide me > some information? Thank you very much. > Best regards. > > Chengyu Yang > UCF > > > -- ----------

[Pw_forum] Possible little mistake in W90 users guide

entsatuaren Fisika Saila > Zientzia eta Teknologia Fakultatea > Euskal Herriko Unibertsitatea > 644 Posta Kutxatila, 48080 Bilbo, Spain > > Telefonoa: +34 946015326 > Mail: jibanez008 at ikasle.ehu.es <mailto:jibanez008 at ikasle.ehu.es> > =====

[Pw_forum] Car-Parrinello of metal surface

> Can Anybody confirm what I have just affirmed? > Could Anybody suggest me how to perform a CP molecular dynamics of metal > surface? > > Best regards, > > Sara Furlan > > Department of Physics, University of Trieste (Italy) -- --------

[Pw_forum] FFT grid and cutoff energy.

ll described in Pasquarello 1993 PRB). nicola ------ Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.ma

[Pw_forum] Generating the Cs ultrasoft PP

P for cesium? > > Regards, > > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu <mailto:trambui at u.boisestate.edu> > -- ---------- Prof Nicola MarzariDepartment of

[Pw_forum] Ultrasoft Pseudopotential of Eu

re. This is part of a project developing and testing lanthanides pseudos, to be released later on, but if you want to give them a try, I can send them to you (would be great to have some test feedback). nicola -- ----

[Pw_forum] phonon dispersion

> Tanyci > Nankai university , tianjin > china Der Tanyci, all the answers to your questions are on the website, including e.g. extensive video lectures and tutorials: www.quantum-espresso.org nicola -- -------

[Pw_forum] Problem with pseudopotential

amson > Research Assistant > Physics Department > Boise State University -- ------ Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM

[Pw_forum] Valence state identification for BaTiO3

ader of that pseudopotential file. nicola -- ---------- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk

[Pw_forum] Problem with newly implemented LDA -1/2 in atomic code (ld1)

> uses LDA pseudo, and run_example ==> uses LDA - 1/2 > pseudo. > I shall appreciate any suggestion. > > Thanks, and regards, > > Rajan > -- -- Prof Nicola MarzariDepartment of MaterialsUniversity

[Pw_forum] Problem with pseudopotential

t; Thank you. > > -- > Izaak Williamson > Research Assistant > Physics Department > Boise State University > -- -- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair

[Pw_forum] moving to Lausanne

://mml.materials.ox.ac.uk/Main/Theos Many thanks, nicola -- -- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari

[Pw_forum] graphite cell optimization failed

red with semiempirical vdW scheme? In additional, is it applicable for all elements? I think so, but do not have extensive data. yes, it depends on the charge density, not on the elements. nicola --------

[Pw_forum] graphite cell optimization failed

ticle on one of the author's website if you google based > on the title. > > Best regards, > > Derek -- -- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM

[Pw_forum] For help about Quantum Espresso

750 0.500 0.125 > > O 0.750 0.500 0.375 > > O 0.750 0.500 0.625 > > O 0.750 0.500 0.875 > > O 0.500 0.250 0.125 > > O 0.500 0.250 0.375 > > O 0.500 0.250 0.625 > > O 0.500 0.250 0.875 > > O 0.500 0.750 0.125 > > O 0.500 0.750 0.375 > > O 0.

[Pw_forum] norm conserving Ti pseudopotential

On 3/16/11 6:15 PM, Paolo Giannozzi wrote: > > On Mar 16, 2011, at 19:01 , Nicola Marzari wrote: > >> Worse case scenario: download/compile the fritz-haber pseudopotential >> code, generate the troullier-martins Ti there, and convert it to UPF >> with the fhi2upf too

[Pw_forum] norm conserving Ti pseudopotential

nicola -- -- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM

[Pw_forum] A small bug of QE when nat >= 100, and the solution

> --- > > write (iudyn, '(2i5)') na, nb > > I tried it, but it doesn't work when nat>= 1 . What shall I do? Please help. nicola -- ---------- Prof Nicola MarzariDepartment of M

[Pw_forum] nstep for CPMD average physical quantities

ideos, and notes) on Car-Parrinello and Born-Oppenheimer: http://www.mcc.uiuc.edu/summerschool/2006/ nicola -- ------ Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Mater

[Pw_forum] Lattice constant for copper

009) Preprint: arXiv:0903.4551 M. Ceriotti, G. Bussi and M. Parrinello, Colored-Noise Thermostats ? la Carte, J. Chem. Theory Comput. 6, 1170 (2010) -- ---------- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair

[Pw_forum] Lattice constant for copper

iven temperature as a function of celldm(1:6). Plenty of literature on the topic. nicola -- ---------- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling

[Pw_forum] Bravais lattices & matrix of cell parameters

ease tell me where I can get it or explain to me how to derive > them? > Thanks in advance, > > Eric. ???PW? Doc/INPUT_PW.txt? ??? ?namelist SYSTEM ??? ??? -- ------ Prof Nicola MarzariDepartm

[Pw_forum] Semicore states and Spin-orbit coupling

use for both the minimum value that is sufficient. A good check can be optical phonons - do them with energy cutoffs of 10-12-14-38-40 Ry, using a rhocutoff of 4, 6, 8, 12 times , and compare these curves. nicola > Best wishes > > Paul > > > -- --

[Pw_forum] [Pw_Forum] specific heat

f the unit cell, and by the elastic constants of the material (that you can take from experiments or calculate with finite strains). nicola ------ Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Cha

[Pw_forum] momentum matrix element calculation in PWSCF

__ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- -- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM

[Pw_forum] Need Pseudo potentials

_ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ---------- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxfor

[Pw_forum] RE : RE : A question on atomic magnetic moments

0 4.00 > 12 6.88 > 14 6.49 > 16 6.49 > 18 6.49 > 20 6.49 > 22 6.88 > 24 6.88 > 26 6.49 > 28 6.49 > -- ---------- Prof Nicola MarzariDepartment of MaterialsUnive

[Pw_forum] Basic question on Band structure

ndamentals of band structure calculation . > > Regards > > Rose Mary > > University of Kent > > Brussel -- ---------- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Material

[Pw_forum] RE : A question on atomic magnetic moments

he spurious effect of broadening becomes negligible. > > With regards, > > Prasenjit > -- ---------- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials

[Pw_forum] atomic orbitals

nicola -- ------ Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM

[Pw_forum] Specific Heat

Dear Wilfredo, if you google specific heat quantum espresso , you get everything you could possibly want, including QHA in the QE-Forge, and http://www.fisica.uniud.it/~giannozz/Papers/QHA.pdf nicola ------

[Pw_forum] gibbs free energy

th solid-solid transformations. A brief tutorial on quasiharmonic is also in our PRB 71, 205214 (2005) Best, nicola -- ---------- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of

[Pw_forum] big calculations II

to decrease the thickness of your slab - (111) surfaces could be ok with as little as 3 layers, or maybe even 2 (maybe you could put a few more atoms in the 3rd layer below the cobalt). nicola -- ----------

[Pw_forum] big calculations

Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- -- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM

[Pw_forum] wannier function

e only need all the 4 bands > to make a sp3 projection on Si atom. > > Why we need different number of bands to form sp3 projection for these > two material? > > Thanks for any idea. > > Min Wu > 2010-12-9 > -- -------

[Pw_forum] Oxygen molecule binding energy

> energy. > > > Thanks very much for your time, and all best for all! > > Fabio Negreiros > IPCF - CNR, Pisa - Italia -- ------ Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chai

[Pw_forum] wannier function

Wannier90. Nicola - Original message - > Dear All QE user, > > I want to plot the localized wannier function of SiO2. In the QE user's > guide, there are three wannier-related utilities. 1. "poor man wannier" > code pmw.x. Is this only used in LDA+U calculation ? Besides, there > isn't

[Pw_forum] LDA+DMFT (Eyvaz Isaev)

ls and video. This is a good starting point for anyone wanting to learn how to use different features of Q-E. nicola -- -- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materia

[Pw_forum] Constrained occupation

o extend to more k points. > > Jie > -- ---------- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM

[Pw_forum] Constrained occupation

On 11/6/10 9:05 PM, Paolo Giannozzi wrote: > > On Nov 6, 2010, at 13:50 , Nicola Marzari wrote: > >> with Patrick Sit and Matteo Cococcioni we did implement constrained DFT >> in the cp code a few years ago - Patrick (cc'd here, now in Princeton) >> has a

[Pw_forum] Constrained occupation

solvated ferrous and ferric ions" Journal of Electroanalytical Chemistry 607, 107-112, (2007) -- ------ Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Mod

[Pw_forum] distributed computing

Dear all, a bit of hubris today - I got QE running on my cell phone... http://mml.materials.ox.ac.uk/Main/QEN900 nicola -- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair

[Pw_forum] 'Tetrahedra' and 'scf'

nicola :-) -- ----- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] anything wrong with my wannier calculation?

artment of Physics, National University of Singapore, Singapore > chan.mithra at gmail.com <mailto:chan.mithra at gmail.com> -- --------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massac

[Pw_forum] RE : positive Fermi energy

-Miller et al Phys. Rev. B 80, 235407 (2009), while the issues related to electrostatics in periodic-boundary conditions are discussed in Dabo et al Phys. Rev. B 77 115139 (2008). nicola ? -- - Prof Nicola Marzari Department

[Pw_forum] LDA+U calculation, difference in U values of one sort of atom.

linear response is very different from your ballpark. We have written a few things on this with Heather Kulik (PRL and JCP). nicola --------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 M

[Pw_forum] Request about the "real" total energy

k limit > at least) total energy for the other atoms? > > Sincerely Yours, > On behalf of the > Groupe de Structure et Dynamique des Atomes et Molecules > Laboratoire de Physique Fondamentale > D?partement de Physique > Universit? de Douala. > --

[Pw_forum] no. of nbnd

l fermi-dirac statistics). nicola -- --------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] [Wannier] working in IBZ only

m-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > -- --------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] Is the Graphite surface flat ?

ar, answer. Change the pseudopotential, and repeat the calculations. Compare yourself e.g. with Mounet et al, Phys Rev B (2005) - use the same pseudo, and see if you get *exactly* the same results. nicola -- ----- P

[Pw_forum] ultrasoft Cs pseudopotential

atabase has non-linear core corrections, so it should be quite good. Other option for you is to learn on how to generate pseudos - there is a tutorial by Andrea Dal Corso on the quantum=espresso page (Santa Barbara school). nicola -- ------

[Pw_forum] ultrasoft Cs pseudopotential

> Suza W. > Ph. D. student > RRI, India > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- --------- Prof Nicol

[Pw_forum] carbon nanotube & copper chain

nts. > Because it will cost a lot of time to calculate, I want to make it > as correct as possible. Would you plz have a look at my script and > give some suggestions?Thank you. > As following: > -- ------

[Pw_forum] strange behaviour in LDA+U calculations

I suspect it isn't... Is it foolish to > perform MD calculation in such framework? Could you lend me a heavy hammer to > persuade PW open shell calculations into convergence...? > > Thank you in advance for suggestions > > Giuseppe > > -- --

[Pw_forum] About F_QHA.x

i/Pavone/Baroni PRB 1991 ? nicola -- --------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] band jagged

doing the calculation using option "atomic+random" as a start point for the wavefunction, and report back to us (do you still get the jagged behavior, or not). Thanks, nicola -- --------- Prof Nicola Marz

[Pw_forum] Re : Occupations

uthor) cited in there. nicola -- ----- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] a question about the name ESPRESSO

nicola -- --------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] Occupations

powerful SPAM protection. Sign > up now. <https://signup.live.com/signup.aspx?id=60969> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ---

[Pw_forum] band calculation:chosing a specific band

://arxiv.org/abs/0910.1748 from the SIESTA group. nicola -- --------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] w90: existing...non symmetric k points neighbours

persion in that direction for an isolated system. nicola -- --------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] Tight binding model for graphene

for graphene. You can have a look at our 2005 PRL (Y-S Lee et al) and 2009 Nanoletters (G. Cantele et al) on the matter. nicola -- --------- Prof Nicola Marzari Department of Materials Scie

[Pw_forum] can someone help!

largest beta you might not converge at all. Let us know what you find, as well ! nicola -- ----- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge M

[Pw_forum] What happens at REALLY large ectuwfc?

ES > Si 28.086 Si.pz-vbc.UPF > ATOMIC_POSITIONS crystal > Si -0.12500 -0.12500 -0.12500 > Si 0.12500 0.12500 0.12500 > K_POINTS automatic > 1 1 1 0 0 0 > > > > ______

[Pw_forum] nondegenerate electrons in DFT.

l would be temperature-dependent, but you would use a 0 temperature one. There might be early work (Singwi ?) on the matter. nicola -- --------- Prof Nicola Marzari Department of Materials Science and Engineering 1

[Pw_forum] (no subject)

nd structures. Might be worth studying the media.quantum-espresso.org lectures. nicola -- --------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridg

[Pw_forum] Charge ordering with QE

> Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- - Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] PPs of Aluminum using ld1 code(including 11 valenceelectrons)

I will send you separately the input files for Vanderbilt's pseudopotential code. The pseudo had 2 projectors for s and p, and one for d, so you should be ok. nicola -- --------- Prof Nicola Marzari Department of Materials

[Pw_forum] PPs of Aluminum using ld1 code(including 11 valence electrons)

e energy of e.g. the 2s and 3s are very different. nicola -- --------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522

[Pw_forum] calculating equilibrium lattice constant

he program 'xmgrace', and have a close look at all examples in media.quantum-espresso.org and ocw.mit.edu/OcwWeb/Materials-Science-and-Engineering/3-320Spring-2005/CourseHome/ (before posting again). Best luck ! nicola -- -------

[Pw_forum] gap in the phonon DOS

rges to zero in the gamma file). nicola -- ----- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 258

[Pw_forum] problems calculating large numbers of empty states

ozen Hamiltonian, and all bands filled. Then, a damped dynamics or conjugate gradients should converge all those 500 filled bands, in the frozen/correct Hamiltonian, to the ground state ? nicola -- ---

[Pw_forum] Everything you always wanted to know about QE,

, Gabriele Sclauzero (SISSA and Democritos) and Paolo Umari (Democritos) for recording the lectures, and Alberto Campagnari (Democritos) for preparing them online. Enjoy ! nicola -- - Prof Nicola Marzari Department

[Pw_forum] Six-Core AMD Opteron™ Processor V.S. Intel XEON 5500 series

small) purchase, especially for large memory jobs - so if anyone had any information on perfromance, or scalability with Infiniband, that would be greatly appreciated. nicola -- --------- Prof Nicola Marzari Department of Materia

[Pw_forum] isolated atom

-------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] O.pw91-van_ak.UPF oxygen pseudopotential

rtrand SITAMTZE > PhD Student > Department of physics > University of Yaound? I-Cameroon > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum &g

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