Re: [Pw_forum] Quantum ESPRESSO v.6.2

Thank you Paolo, for this good news. No news yet for DFPT+U? A long delay, indeed! On Tue, Oct 24, 2017 at 8:16 PM, Paolo Giannozzi wrote: > Quantum ESPRESSO v.6.2 is available for download on qe-forge.org. A list > of main differences with respect to the previous version

Re: [Pw_forum] Confusion about silicon phonon dispersion along K-X path

Hi Nicola, Thanks for SeeK-path that is extremely helpful. Are you aware of any such code which also can provide us phonon symmetry labels such as R_4+, M_3+ and X_5-? QE prints such labels but hardly matches with the labels available already in the literature. Sincerely, Suza

Re: [Pw_forum] Quantum ESPRESSO @ Exabyte.io

Very good news! thanks a lot Timur. Science must be enjoyed by all and should not be limited only within the rich and big groups, who have money, power and control to buy large supercomputers. The exabyte platform would presumably help talented but unfortunate small groups. Is there anyone in

[Pw_forum] ATOM-RESOLVED

Hi, Is it possible to obtain atom-resolved vibrational density of states using QE? Thanks, > Suza > > > PhD, Research Fellow, > > Department of Physics and Materials Science, > > City University of Hong Kong > > Tel: +852 3442 4000 > > Fax:+852 3442 0538 >

[Pw_forum] plotband.f90

? Thanks and regards, Suza W. R & D Assistant Kakatiya University ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Phonon of single layer MoS2

quite off-topic for this forum. With best regards, Suza W. Assistant Professor, Kakatiya University. On Tue, Jul 14, 2015 at 10:07 AM, Nicola Marzari <nicola.marz...@epfl.ch> wrote: > > > Dear Jie Peng, > > > a public reply: > > 1) please use some amount of pol

[Pw_forum] LDA+U

Hello All, Umat.out file provides U0 and U values. Is this U the effective Hubbard U ? What is J value then ? Is the difference (U-U0) related to J value ? Thanks in advance. Yours sincerely, Suza W. R Assistant, Kakatiya University, India

[Pw_forum] character-wise

r both has been used. If colors are not chosen character-wise, then based on which parameter the colors are chosen here? Thanks in advance, Suza W. Department of Physics, Kakatiya University. siband.pdf Description: Adobe PDF document ___ P

[Pw_forum] Thermo

Hallo All, Can anyone of you (most likely Prof. Dal Corso) please tell me what is the difference between "output_anhar.dat.aux" and "output_anhar.dat.aux_ph" in THERMO.PW ? Thanks in advance, Yours sincerely, Suza W. Department of Physics,

Re: [Pw_forum] Thermo for ibrav=6 (tetragonal cell)

as not been written yet. > It will require a substantial amount of work, so do not expect it soon. > > Andrea > > > > On Wed, 2015-01-07 at 13:33 +0100, Suza W wrote: > > Dear Prof. Giannozzi, > > > > grep noncubic -B1 thermo_readin.f90 > > > >

Re: [Pw_forum] Thermo for ibrav=6 (tetragonal cell)

t;paolo.gianno...@uniud.it> wrote: > On Wed, 2014-12-24 at 15:07 +0100, Suza W wrote: > > > Error in routine thermo_pw (1): > > option not available for noncubic systems > > $ grep thermo_pw */*.f90 */*/*.f90 > > nothing found > > -- > Paolo Giannozzi

[Pw_forum] Thermo for ibrav=6 (tetragonal cell)

%% stopping ... Thanks in advance, Yours sincerely, Suza W. Department of Physics, Kakatiya University. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] ATOM MASS

please say to me where I can overwrite this default mass value and put an artificial mass value as I wish. Thanks in advance, Yours sincerely, Suza W. Department of Physics, Kakatiya University. ___ Pw_forum mailing list Pw_forum@pwscf.org http

[Pw_forum] wigner seitz radius

in advance. Yours sincerely, Suza W Research Associate, DMS, Bangalore. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140926/f62c2c15/attachment.html

[Pw_forum] Non-orthogonal modes with dynmat.x at gamma point

toms, if one prints "fldisp" too, which would be for the output file for phonon eigenvectors which are both normalized and orthogonal, i.e. orthonormal ? Sorry, for this quick question. I hope, here, I am not missing something. Yours sincerely, Suza W. -

[Pw_forum] Fwd: Full LDA+U calculation on orbitals with different orbital angular momentum l

Dear All, Yes, WEIN2k allows using U for d and f simultaneously. It would, however, be nice to cross-check the results with Quantum Espresso. The articles in literature with other codes are very confusing. For example, see PHYSICAL REVIEW B 77, 205202
2008, which says (at page 3) : "By

[Pw_forum] QE 5.1 version

Dear Paolo, Thank you so much for the good news about Version 5.1 of the Quantum ESPRESSO distribution . Any new news regarding "GNU public license" of DFPT+U implementation that Axel Kohlmeyer and Andrea Floris were discussing about a couple of months ago ? Kind Regards, Suza On Fri, May

[Pw_forum] Thermo

Hi, Two questions : (1) CVS gets stuck at thermo_pw/src/write_read_energy.f90 . Any suggestion ? (2) The new release notes say : dynmat.x can calculate phonon contribution to dielectric tensor . Any input tag (or file) for calculating so? Best, Suza. -- next part

[Pw_forum] Thermo

.fr> wrote: > > On 04/15/2014 02:10 PM, Suza W wrote: > > Hi, > > not working for me. > getting this error : > cvs [login aborted]: connect to qeforge.qe-forge.org:2401 failed: > Connection timed out > > > > maybe the port is blocked on your network >

[Pw_forum] Thermo

Hi, not working for me. getting this error : cvs [login aborted]: connect to qeforge.qe-forge.org:2401 failed: Connection timed out Thanks, Suza -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] Thermo

Hi, cvs -d :pserver:anonymous at qeforge.qe-forge.org:/cvsroot/thermo_pw login not working, any suggestion? Best, Suza. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140415/076ed14c/attachment.html

[Pw_forum] Question about GGA+U in DFPT

Dear Jiawei, Unfortunately, DFPT+U is not in public domain since 2009. You may try ABINIT for DFPT+U, if you like. Best, Suza On Fri, Apr 11, 2014 at 10:41 AM, Andrea Floris wrote: > Dear Jiawei, > The DFPT+U implementation is not yet public. I have recently ported the > code in the last

[Pw_forum] ask for a tsmd code

Dear All, tsmd = A classical molecular dynamics code using polarizable force fields and including tools for generating ab-initio parametrized force fields and for trajectories analysis. regards, Suza On Thu, Feb 6, 2014 at 10:02 PM, Paolo Giannozzi wrote: > On Thu, 2014-02-06 at 13:53 +0100,

[Pw_forum] the difference between the low- and high-frequency dielectric constants

Here, I can not obtain the "Square_of_Frequency" for MgO in atomic unit. Am I missing something here? Thanks in advance for your time and reply. Regards, Suza W. Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chine

[Pw_forum] PAW

Thanks Arles, for your reply. The PAW kept there are based on Kresse-Joubert formulation. Does QuantumEspresso have any repository where I can get ATOMPAW for Pb, Ti and Ba in UPF form ? Best, Suza On Wed, May 8, 2013 at 9:19 PM, Arles V. Gil Rebaza wrote: > Dear Suza, try to search in this

[Pw_forum] PAW

Dear All, Is there any repository of QuantumEspresso where I can get PAW in UPF for Pb, Ti and Ba ? Thanks and regards, Yours sincerely, Suza W R Associate RRI 560080

[Pw_forum] DFT+U

Hi Emine, Thanks a ton for your kind reply. For lead (Pb), if one gives Hubbard_5d = y eV, is this enough ? Or, one also has to have a Pb pseudopotential where 10 electrons of 5d-state must be treated as valence states ? I mean, is this acceptable, if one has a Pb pseudo with 6s2 6p2 (only

[Pw_forum] DFT+U

state is not in valence ? Thanks in advance for your helpful comments. Yours sincerely, Suza W. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130427/e27b8260/attachment.html

[Pw_forum] PAW or USPP

Hi Robert Hembree, Thank you very much for your kind reply. Unfortunately, none of the pseudopotentials that you mentioned will meet my need. I need a pseudopotential file with Z-valence 20 when the files you mentioned do have only 10 electrons in valence. Probably, someone from the group

[Pw_forum] PAW or USPP

Hi Dr. Yun Wang, Thank you very much for your kind reply. I need a Barium GGA-PBE (& LDA) pseudopotential with 20 (including 4d10) electrons in valence. Could anyone of you kindly email me the above pseudo? Ciao, Suza. On Tue, Apr 23, 2013 at 12:11 AM, Yun Wang wrote: > Hi Suza, > > You

[Pw_forum] PAW or USPP

Dear All, Could you anyone please send me the following pseudopotentials (USPP or PAW or NC) ? (a) LDA for Barium(Ba) with 6s-5p-5s-4d (total 20 electrons) in valence; and (b) LDA-USPP for Zinc (Zn) with 4s2 (only 2 electrons) in valence. Thanks and regards, Suza -- next part

[Pw_forum] negative frequency in high q-mesh

Dear Dr. Wei-Bing Zhang, The curves show unstable phonon at and near q = 0.19 . You can compute phonon explicitly at q = 0.19 using QE by giving one q point specifically instead of computing nq = NxNxN . This will avoid any artifact which may arise from the interpolation method used. After all

[Pw_forum] negative frequency in high q-mesh

Dear Dr. Wei-Bing Zhang, Do you get the same sort of problem for both low-buckled (LB), and high-buckled (HB) structure ? How look the curves for q-mesh (8, 8, 1) and (12, 12, 1) ? One needs to be sure that the kinks in the dispersion curves are not artifact. I would like to see the curves for

[Pw_forum] DFPT+U

On Thu, Jul 15, 2010 at 12:14 PM, Andrea Floris wrote: > Dear Ali, > > The DFPT+U has been recently implemented, and I am doing some > calculations on test materials, to see > how it performs. It will be public in the future, both in > norm-conserving and ultrasoft pseudopotentials. > > Regards,

[Pw_forum] DFPT+U

On Thu, Jul 15, 2010 at 12:14 PM, Andrea Floris wrote: > Dear Ali, > > The DFPT+U has been recently implemented, and I am doing some > calculations on test materials, to see > how it performs. It will be public in the future, both in > norm-conserving and ultrasoft pseudopotentials. > > Regards,

[Pw_forum] USPP fully relativistic

Dear qe users, Does anyone have fully relativistic (RRKJ-US) pseudopotential for Ti, and Co ? Thanks and regards, Suza W Department of Materials Science Bangalore -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments

[Pw_forum] PBESOL

Hello All, Does any of you have a PBESOL USPP for Zr ? Thanks and Regards, Suza W

[Pw_forum] DC & BEC

ed a great help if there is a remedy similar to startingwfc also in VASP. I look forward to a helpful answer. Thanks and Regards, Suza W PhD Student Department of Materials Science Bangalore On Thu, Dec 1, 2011 at 9:37 AM, Nicola Marzari wrote: > > slightly puzzling - on

[Pw_forum] orthogonality of phonon eigenvectors?

> > if you have degenerate eigenvalues, any linear combination of > eigenvectors > > in the degenerate subspace is a solution. What you get from numerical > > diagonalization depends upon the phase of the moon. > >Yes Prof. Giannozzi, in principle, it is true. Nevertheless, in practice,

[Pw_forum] orthogonality of phonon eigenvectors?

Dear All , > > >> > IIRC the phonon code, and all other auxiliary codes, always print >> > displacement patterns, not phonon eigenvectors >> >> Not always. In case of a homo-atomic system, the phonon eigen-vectots > (v) > can directly be presented as atomic displacements (u) . However,

[Pw_forum] orthogonality of phonon eigenvectors?

Dear All , > > IIRC the phonon code, and all other auxiliary codes, always print > > displacement patterns, not phonon eigenvectors > > Not always, perhaps. In case of a homo-atomic system, the phonon eigen-vectots (v) can directly be presented as atomic displacements (u) . However, for a

[Pw_forum] orthogonality of phonon eigenvectors?

Hello All, Since eigen displacements are more useful than phonon eigenvectors, it would be better if QE rather prints eigen-displacements as ABINIT does. Yours sincerely, Suza W Research Associate, RRI, India On Fri, Dec 30, 2011 at 9:35 AM, Stefano Baroni wrote: > Phonon eigenvect

[Pw_forum] DC & BEC

Dear Paolo & Nicola, Thanks a lot, startignwfc="atomic+random" rocks. Yours sincerely, Suza W. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111201/9cf31100/attachment.htm

[Pw_forum] DC & BEC

0.5 0.5 0.0 K_POINTS {automatic} 8 8 8 1 1 1 Thanking you, Yours sincerely, Suza W PhD Student Department of Materials Science Bangalore -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2030/1f8990f5

[Pw_forum] SVN versus CVS

? Simple "./configure" and "make all" do not work directly as before. Could any one please explain me the way to install the latest version ? Thank you, Suza W -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/

[Pw_forum] SD PSP

Hello All, Have spin-dependent pesudopotentials (as discussed in Phys. Rev. B 69, 052404, 2004) been incorporated in Quantum Espresso ? Is it at all justifiable to use a spin-neutral pseudopotential for the magnetic system ? Yours sincerely, Suza W. Ph. D. student Institute of Raman Research

[Pw_forum] ultrasoft Cs pseudopotential

rons in valence, from your USPP collection? Yours sincerely, Suza On Thu, Jul 1, 2010 at 4:25 PM, Nicola Marzari wrote: > > > Dear Suza W, > > There is a norm-conserving PBE pseudo on the website, with all the > details needed to > generate again using LDA. > > Alkali metals

[Pw_forum] ultrasoft Cs pseudopotential

.it/%7Egiannozz/public/Cs.tar.gz> but not able to open this. It seems that the above link is dead. Any help in this regard will be highly appreciated. Yours sincerely, Suza W. Ph. D. student RRI, India -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] ultrasoft Cs pseudopotential

.it/%7Egiannozz/public/Cs.tar.gz> but not able to open this. It seems that the above link is dead. Any help in this regard will be highly appreciated. Yours sincerely, Suza W. Ph. D. student Institute of Raman Research, India -- next part -- An HTML atta

[Pw_forum] Pseudo Ba

Dear all, On QE website, only following two GGA pseudos are available for Ba: Ba.pbe-nsp-van.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Ba.pbe-nsp-van.UPF> Ba.pw91-nsp-van.UPF > > Does anyone have a PZ LDA ultrasoft pseudo potential for Ba ? > > Thanking you all,

[Pw_forum] Pseudo Sr

Sr.pbe-sp-van.UPF > > Does anyone have a PZ LDA ultrasoft pseudo potential for Sr ? > > Thanking you all, > > Suza W > PhD > RRI, Bangalore > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100606/69369b41/attachment.htm

[Pw_forum] Orthorhombic

or hexagonal do not encounter the above error. Any suggestions? Thanking you, Suza W. Student RRI Bangalore -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100529/ce3db4ab/attachment.htm

[Pw_forum] pseudo

Dear all, Does anyone have a PZ LDA ultrasoft pseudo potential for Strontium ? Thanking you all, Suza W PhD RRI, Bangalore -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100521/4bc49398/attachment.htm