[Pw_forum] non-academic institutions using QE

Dear all, does anybody knows some industries, corporates or non-academic institutions using QE? Anybody has in mind some names/links? Thanks for your help, Regards Andrea -- Dr Andrea Floris Associate Researcher C/Albert Einstein, 48 01510 Miñano (Alava) Spain Email an.flo

Re: [Pw_forum] access forum from China

Jun 9, 2015 at 12:36 AM, Andrea Floris wrote: > Dear all, > > I am supervising two Chinese MSc students, using QE. > They work at the Wuhan University, China. > > From their location, they are unable to access the forum > at the site > > http://www.mail-archive.com

[Pw_forum] access forum from China

the forum, I 'd like to ask if there is an alternative possibility to access this forum and other QE documents from China and in particular from the Wuhan region. Thanks for your help. Kind Regards Andrea Floris -- Dr Andrea Floris Associate Researcher C/Albert Einstein, 48 01510 Miñan

Re: [Pw_forum] rVV10 calculations in espresso 5.1

thout any effect. (see > > attachments) > > > > > > For the more complex surface+molecules system, the behaviour is > > similar. > > > > > > For the graphite with some smearing, the eigenvectors of the > > Hamiltonian fail to converge in the dia

[Pw_forum] rVV10 calculations in espresso 5.1

th insulators? 3. is there a (different) issue with rVV10 and smearing? I am aware that water calculations with rVV10 have been successfully performed, so I would appreciate very much your suggestions. Thanks Best, Andrea -- Dr Andrea Floris Research Associate King's College London St

[Pw_forum] Question about GGA+U in DFPT

Whatever Suza says, the code will be public in a couple of months. It includes also the J0 term in the phonons. Best, Andrea On Fri, Apr 11, 2014 at 9:41 AM, Andrea Floris wrote: > Dear Jiawei, > The DFPT+U implementation is not yet public. I have recently ported the > code in the las

[Pw_forum] Question about GGA+U in DFPT

Dear Jiawei, The DFPT+U implementation is not yet public. I have recently ported the code in the last version, I am optimizing a couple of routines to calculate the second derivatives of the occupation matrices, which is a rather heavy calculation when using ultrasoft pseudos. In a couple of mon

[Pw_forum] DFPT+U

ome version in the future, I guess P. -- Paolo Giannozzi, Democritos and University of Udine, Italy -- ?Dr Andrea Floris ?Research Associate ?King's College London ?Strand, London WC2R 2LS ?United Kingdom ?Phone: +44 (0) 207 848 2064 ?Fax? ? : +44 (0) 207 848 2420 ?Room: 7.33 Strand Building

[Pw_forum] electron-phonon and nspin=2

phq_readin.f90? Or is it just because k-summed quantities like total \lambda or the linewiths will not be printed in a spin resolved way? Thank for your answer, Andrea --- Dr. Andrea Floris Institut fuer Theoretische Physik Freie Universitaet Berlin Arnimallee 14 D-14195 B

[Pw_forum] LDA+U & Phonons

several materials. After, I hope-guess that the LDA+U in the linear response will be available, cheers, Andrea --- Dr. Andrea Floris Institut fuer Theoretische Physik Freie Universitaet Berlin Arnimallee 14 D-14195 Berlin Germany Tel +49-30-838-53029 Fax +49-30-838

[Pw_forum] spin in solve_e

stopping? thanks, Andrea --- Dr. Andrea Floris Institut f"ur Theoretische Physik Freie Universit"at Berlin Arnimallee 14 D-14195 Berlin Germany Tel +49-30-838-53029 Fax +49-30-838-55258 e-mail: andrea.floris at fu-berlin.de

[Pw_forum] phonon elph espresso 3.2

27;s why the option ldisp=.false. can be useful also in the contest of an a2F calculation, in which by definition one needs the q's in BZ. Many thanks for your answer. Andrea -- Andrea Floris Institut f"ur Theoretische Physik Freie Universit"at Berlin Arnimallee 14 D-1419

[Pw_forum] forces in parallel espresso 3.0

Dear users, I am running in parallel a scf calculation, with the setup: pwscf version: 3.0 compiler: pgi 5.2-4 mpi: mpich2 system: cluster OPTERON 64-bit I want to report that within my setup, pw.x crashes when it calculates the forces, (i.e. when including tprnfor = .true. in the namelist &cont

[Pw_forum] band calculation in parallel

Dear users, I run in parallel a band structure calculation for MgB2, i.e. giving the explicit path of k-points in a nscf calculation, after a scf calculation. With versions 2.1.5 and 3.0 I have noticed that the nscf calculation does not produce any output, and it is basically stacked (whereas, with