Re: [QE-users] Probable bug in additional_kpoints.f90 subroutine

; Sorbonne Université > phone: +33 (0)1 442 79822 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ > 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 > On Feb 15 2022, at 7:29 am, Prasenjit Ghosh > wrote: > > Dear Lorenzo and others, > >

[QE-users] Probable bug in additional_kpoints.f90 subroutine

right after line 98 by adding the following line: wk(iq)=0.0d0 The modified subroutine is attached. With regards, Prasenjit With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790

Re: [QE-users] Convergence and restart of hp.x

> Swiss Federal Institute of Technology Lausanne (EPFL) > CH-1015 Lausanne, Switzerland > +41 21 69 34 881 > http://people.epfl.ch/265334 > -- > *From:* users on behalf of > Prasenjit Ghosh > *Sent:* Monday, August 17, 2020 10:57:41 AM

Re: [QE-users] Convergence and restart of hp.x

)=0.2 / With regards, Prasenjit On Mon, 17 Aug 2020 at 13:58, Timrov Iurii wrote: > Dear Prasenjit Ghosh, > > > > Can someone please indicate other input parameters that can be tuned to > reach convergence? > > You can check the HP documentation, but there are not that ma

[QE-users] Convergence and restart of hp.x

parameter. Can someone please indicate other input parameters that can be tuned to reach convergence? Also is there a way to restart the hp.x calculations? With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590

Re: [QE-users] Convergence of dexx using hybrid functionals

I tried with disabling the adaptive_threshold. I don't see any changes. With regards, Prasenjit On Fri, 5 Apr, 2019, 12:55 Lorenzo Paulatto, wrote: > The only thing I can think of is disabling adaptive_threshold, or > changing its parameters > > hth > > On 04/04/2019 12:1

Re: [QE-users] Convergence of dexx using hybrid functionals

I realized that the cell parameters are missing. Here they are: CELL_PARAMETERS bohr 5.55357915495 0.0 0.0 -2.776789577475 4.80954063011441531183 0.0 0.0 0.0 34.117402123 On Thu, 4 Apr 2019 at 13:12, Prasenjit Ghosh wrote

Re: [QE-users] Convergence of dexx using hybrid functionals

These are norm-conserving pseudopotentials from pseudo-dojo. With regards, Prasenjit On Thu, 4 Apr 2019 at 13:17, Paolo Giannozzi wrote: > Which pseudopotentials are you using? ultrasoft or norm-conserving? > > Paolo > > On Thu, Apr 4, 2019 at 8:37 AM Prasenjit Ghosh > wrote

[QE-users] Convergence of dexx using hybrid functionals

33 0.7 0.568980897 Ti2 0.3 0.7 0.431019103 C -0.0 -0.0 0.5 K_POINTS {automatic} 15 15 1 0 0 0 With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +9

Re: [QE-users] [SUSPICIOUS MESSAGE] neb convergence failure?

>) = 3.912397 eV > c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.951635 eV > c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.986159 eV > c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.018418 eV > c7-s3a-s3b3a_4-7.out: activation energy (-

[Pw_forum] Advt: Postdoc position in the area of Computational Heterogeneous Catalysis

There is an opening for a Post-doc position in the group of Dr. Prasenjit Ghosh at IISER Pune, India in the area of Computational Heterogeneous Catalysis. Initially the position is for a period of one year and might be extended by two more years. The details of the advertisement is given

Re: [Pw_forum] negatice dexx error in scf calculation with hybrid functional GAUPBE by incorporating SOC

hu, Sep 28, 2017 at 2:53 PM, Prasenjit Ghosh <prasenjit@gmail.com> > wrote: > >> Dear Paolo, >> Thanks for your reply. >> Has it been fixed in the svn version of the code or are there any patches >> available? >> >> With regards, >> Pra

Re: [Pw_forum] negatice dexx error in scf calculation with hybrid functional GAUPBE by incorporating SOC

Dear Paolo, Thanks for your reply. Has it been fixed in the svn version of the code or are there any patches available? With regards, Prasenjit On Sep 28, 2017 4:21 PM, "Paolo Giannozzi" wrote: > There was a bug in exact exchange calculations with spin-orbit: > > * EXX

Re: [Pw_forum] vc-relax analysis doubt

___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Ricardo Afonso > Student of Magnetism and Superconductivity Group > Federal University of Sao Carlos > > ___

Re: [Pw_forum] problem in vc-relax convergence

set 15 > Angstrom distance between subsequent layers in z-direction, I expect > that the z-components of atomic positions do not change during relation > process. But after a couple of relation steps this happens. To me it > doesn't seem normal > > regards, > Leila Eslami >

Re: [Pw_forum] Difference in total energies (serial vs parallel) for calculations with hybrid functional using norm conserving pseudopotential: Possible bug

ints. Thank you for reporting this > > Paolo > > On Mon, Aug 28, 2017 at 8:33 AM, Prasenjit Ghosh <prasenjit@gmail.com> > wrote: > >> Dear all, >> >> We are doing calculations for my system (PbI2) with hybrid functionals >> (using the ACE algorithm) and n

[Pw_forum] Difference in total energies (serial vs parallel) for calculations with hybrid functional using norm conserving pseudopotential: Possible bug

, Prasenjit. -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] How to get the usual ~2.4 eV band gap of ZnO with HSE06?

partment of Physics > Tsinghua University. > -- > > Tan Hengxin > Department of physics, THU. > Beijing 100084, China > Office: B403,New Science Building > E-mail:t <e-mail%3ath...@mails.tsinghua.edu.cn>anh...@gmail.com > > > __

Re: [Pw_forum] ELF plotting problem

t; Rita >>> NISER, BHUBANESWAR >>> INDIA >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >

Re: [Pw_forum] missing tutorials

enefit from watching videos and > tutorials that were available on this link. Can we find it somewhere > else? > > Best regards, > > J.Pesic > Institute of Physics Belgrade > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > h

Re: [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3

H university > > Dep. Materials Science and Engineering > > Chung-am ro 77 > > Pohang, Gyungbuk > > Republic of Korea > > > 30POSTECH > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mail

[Pw_forum] non-local vdW functionals and Spin orbit coupling

Dear all, I was wondering whether the non-local vdW functionals implemented in QE work with spin orbit coupling. With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790

Re: [Pw_forum] Possible bug in PHonon 5.4.0

Sorry, forgot to attach the make.sys file. Prasenjit On 6 May 2016 at 11:37, Prasenjit Ghosh <prasenjit@gmail.com> wrote: > Dear Iurii, > > Thank you for your reply. I did not do any modification of the code. > > As per your suggestion, I commented out lines 65 and

[Pw_forum] Possible bug in PHonon 5.4.0

the file in the distribution. However, in version 5.3.0, there is a file "dv_of_drho.f90" in the PH directory. With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20)

Re: [Pw_forum] Spin orbit coupling with hybrid functional

Thanks Lorenzo. Prasenjit On 5 December 2015 at 01:08, Lorenzo Paulatto < lorenzo.paula...@impmc.upmc.fr> wrote: > On Friday, December 04, 2015 05:44:59 PM Prasenjit Ghosh wrote: > > Dear all, > > > > Is it possible to do spin-orbit calculations with

[Pw_forum] Spin orbit coupling with hybrid functional

Dear all, Is it possible to do spin-orbit calculations with hybrid functionals in QE? With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790

[Pw_forum] Probable bug in dynmat.f90 in versions 5.1, 5.1.2 and 5.2.1

sults. With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Q2R code and phonon at gamma

nly for grid of q-points. > Should I use phcg.x instead of ph.x for gamma point? > Any guide will be appreciated. > > > > Regards > > David Foster > > Ph.D. Student of Chemistry > ___ > Pw_forum mailing list > Pw_fo

Re: [Pw_forum] Problem with determination of U using linear response

to the magnetic structure? What is the correct approach and/or practical to determine U in this case? With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91

[Pw_forum] Problem with determination of U using linear response

0 2.746908521 0.0 0.0 0.0 1.023657125 EOF With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 ___

Re: [Pw_forum] Phonon calculation using vdw-DF van der waals's correction

_ >> Pw_forum mailing >> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> _______ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listi

[Pw_forum] Regarding consistency of DFT in psuedopotentials and in pw input file for van der Waals correction

"PBE" and use that to do a calculation where in the input file I use input_dft="rVV10". I was wondering whether this is the correct way to do it? In principle one should generate the pseudopotential also with DFT="rVV10". With regards, Prasenjit PRASENJIT GHOSH

Re: [Pw_forum] about GGA+U calculation

ssociate, > Institute of Physics (IOP), > Bhubaneswar- 751 005 > Orissa > India > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, Indi

[Pw_forum] Post doc position at Indian Institute of Science Education and Research, Pune, India

://www.iiserpune.ac.in/opportunities/postdoctoral-research-associate The application deadline is January 1, 2015. Please feel free to write to me in case of any queries. With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20

Re: [Pw_forum] Relativistic ultrasoft pseudopotential for Co

signature along with the mail. For some strange reason it did not happen in my last mail. With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 On 31 October 2014 16:31, BARRETEAU Cyrille

[Pw_forum] Relativistic ultrasoft pseudopotential for Co

Dear all, I was wondering if any one has full relativistic ultrasoft pseudopotential with PBE exchange correlation functional for Co and if so he/she can share it with me. With regards, Prasenjit ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] negative phonon frequencies for 1-D polymer chain

as some modes have negative frequencies. Is there a way to do > ecutwfc convergence for phonon modes without calculating phonon frequencies? > > I am atatching my pw.in, ph.in pw.out and ph.out files (which I forgot to > attch in my original mail) here. > > Thanks, > ANkit Jain > &

[Pw_forum] negative phonon frequencies for 1-D polymer chain

______ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790

[Pw_forum] MASTANI Summer School (June 30 - July 12, 2014, IISER Pune, India)

the details at the link given below: http://www.iiserpune.ac.in/~smr2626/ With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -- next part -- An HTML

[Pw_forum] Calculation of U for Fe co-existing in two different oxidation state

421 Washington Av. SE > Minneapolis, MN 55455 > Tel. +1 612 624 9056Fax +1 612 626 7246 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune,

[Pw_forum] Calculation of U for Fe co-existing in two different oxidation state

Dear all, I am trying to do some calculations for iron oxide, in which the Fe is present in both the oxidation states, +2 and +3. Can any one suggest how to determine the value of U for such cases? With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity

[Pw_forum] bader analysis

cle 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > > > Giuse

[Pw_forum] Random phase approximation

Dear developers, I would like to know if Random Phase approximation has been implemented in Quantum Espresso and if so whether there are any examples. With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan

[Pw_forum] Van Voorhis spin polarized van der Waals functional

Hello, Is there any implementation of the spin polarized van der Waals functional proposed by T. Van Voorhis and co workers [PRL, 103, 063004 (2009)] in QE, if not are there any plans for its implementation? -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building

[Pw_forum] Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

;> >> >> >> With Thanks & Regards >> Nis >> >> >> >> >> "Apologizing does not mean that you are wrong and the other one is >> right... >> It simply means that you value the relationship much more than your ego.." >> >> _

[Pw_forum] gamma_only problem with bands.x

gt; > So, I want to know whether the above trick has some unintended effect on > results. > > Thanks > Surender > IIT Bombay, India > > _______ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listin

[Pw_forum] Question about charged supercell

> Email: mpayami at aeoi.org.ir > Phone: +98 (0) 21 82064393 > Fax: +98 (0) 21 88221105 > - > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/lis

[Pw_forum] alignment of computed NMR spectra wrt the experimental one

Dear Davide, Thanks a lot for the clarification. With regards, Prasenjit On 29 January 2013 18:34, Davide Ceresoli wrote: > Dear Prasenjit, > you can do in both ways! > > Best wishes, > Davide > > > On 01/29/2013 01:01 PM, Prasenjit Ghosh wrote: > > D

[Pw_forum] alignment of computed NMR spectra wrt the experimental one

reference molecule and calculate the shift wrt. to that reference value. With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790

[Pw_forum] model solvent effects in QE

? With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -- next part -- An HTML attachment was scrubbed... URL

[Pw_forum] GPU-QE

it is the best place > to talk and discuss about QE-GPU! > > Cheers, > Filippo > > On Jan 23, 2013, at 3:09 AM, Prasenjit Ghosh > wrote: > > Hello, > > Is there any documentation available regarding which features of QE-5.0.2 > is GPU enabled? > If so can anyone p

[Pw_forum] GPU-QE

//qe-forge.org/mailman/listinfo/q-e-gpgpu ) > > > Regards, > > Ivan > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, First floor, Centr

[Pw_forum] GPU-QE

Hello, Is there any documentation available regarding which features of QE-5.0.2 is GPU enabled? If so can anyone provide me with a link. With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune

[Pw_forum] set_hubbard_l.f90

Thanks a lot Burak. With regards, Prasenjit On 7 December 2012 21:11, Burak Himmetoglu wrote: > Dear Prasenjit, > > You can find set_hubbard_l.f90 in the folder flib. > > Best, > Burak > > On Fri, Dec 7, 2012 at 2:00 PM, Prasenjit Ghosh gmail.com>

[Pw_forum] set_hubbard_l.f90

, Prasenjit -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -- next part -- An HTML attachment was scrubbed... URL: http

[Pw_forum] PBE-US-pseudopotential

w_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -- next part -

[Pw_forum] Raman spectra

-- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail

[Pw_forum] Raman spectra with GGA

Hi, Has the Raman spectra with GGA been implemented in QE 5.0.1? How can one calculate Raman spectra for systems with zero band gap? With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra

[Pw_forum] NMR calculation of CDCl3

euterium NMR is exactly the same as H NMR, except > that experimentally the D signal is weak, noisy and broad. In > practice, D substitution is used to suppress selected H resonances. > > Best wishes, > Davide > > > > On 09/21/2012 02:44 PM, Prasenjit Ghosh wrote: &g

[Pw_forum] NMR calculation of CDCl3

Dear all, I want to calculate the 13C NMR spectra of CDCl3, where D is the deuterium..How do I incorporate the fact that D has one extra neutron in it? Or since we are interested in the C NMR spectra, it will not effect the calculation? With regards, Prasenjit -- PRASENJIT GHOSH, IISER

[Pw_forum] GIPAW problems

Sclauzero wrote: > > Hello, > > Il giorno 06/set/2012, alle ore 10.51, Prasenjit Ghosh ha scritto: > > Dear Zibi, > > I am not sure about that. I checked the documentation of QE 5.0 > (INPUT_PW.txt).it says that now one can perform calculations with > occupations='fi

[Pw_forum] GIPAW problems

ould appreciate clarification of this aspect. > > best regards, > Zibi > > *-- Original Message ---* > From: Prasenjit Ghosh > To: PWSCF Forum > Sent: Thu, 6 Sep 2012 08:32:45 +0530 > Subject: Re: [Pw_forum] GIPAW problems > > > In addition to

[Pw_forum] restart flag for nmr calculation using gipaw

the nmr calculation using gipaw.x. If so how? With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -- next part

[Pw_forum] GIPAW for metallic system

? > > Davide > > > > On 07/12/2012 02:52 PM, Prasenjit Ghosh wrote: > > Dear Davide, > > > > Thanks a lot. > > > > Do you have any suggestion then on how to do nmr calculations for > magnetic systems? > > Actually I want to calculate the C nmr of Pd

[Pw_forum] GIPAW for metallic system

with occupations smearing has been implemented or not. With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -- next part

[Pw_forum] Regarding calculation of nmr spectra using gipaw.x

Thanks a lot Lorenzo. Prasenjit On 18 June 2012 14:02, Lorenzo Paulatto wrote: > On Mon, Jun 18, 2012 at 10:18 AM, Prasenjit Ghosh > wrote: > >> Another question, do we need to relax the geometries again with the PAW >> pseudopotential before doing the spectra calculation

[Pw_forum] Regarding calculation of nmr spectra using gipaw.x

functional is sufficient? With regards, Prasenjit On 18 June 2012 12:20, Lorenzo Paulatto wrote: > On Sat, Jun 16, 2012 at 8:00 AM, Prasenjit Ghosh gmail.com>wrote: > >> while calculating the nmr spectra using gipaw, is it necessary to use the >> paw pseudopotent

[Pw_forum] Regarding calculation of nmr spectra using gipaw.x

Dear all, while calculating the nmr spectra using gipaw, is it necessary to use the paw pseudopotential for all the atoms or is it sufficient if we use the paw pseudopotential for the element for which we want to calculate the spectra? With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune

[Pw_forum] neb calculation

CELL_PARAMETERS {cubic} 4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 7.77682129982394366197 K_POINTS {automatic} 2 2 1 1 1 1 END_ENGINE_INPUT END With regards, Prasenjit PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune

[Pw_forum] Convergence of Phonon with K points

ible, don't??send me MS Word or PowerPoint attachments > Why? See:??http://www.gnu.org/philosophy/no-word-attachments.html > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790

[Pw_forum] Convergence of Phonon with K points

point while rest is converged. is it because >>> of not taking in to account the magnetic part or something else. >>> >>> >>> > > -- > Mayank > > BHABHA ATOMIC RESEARCH CENTER > MUMBAI, INDIA > Office: ?022-25595606 > Home: 992039743

[Pw_forum] Plotting KS wavefunctions in real space

g > http://www.democritos.it/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790

[Pw_forum] Estimation of cpu time required without actually doing the calculation

are not matching..I am getting an abnormally high estimate of the CPU time requiredmost probably I am doing something wrong. By the way, in what units will I get the time by using the procedure mentioned in the manual? With regards, Prasenjit -- PRASENJIT GHOSH, Assistant Professor, IISER

[Pw_forum] Suitable pseudopotentials for LiH..H2O

proach does > > not suit systems of this kind? > > > > Thanks in advance and best regards, > > > > Savita Pundlik > > Computational Materials Applied Research Group > > Computational Research Laboratories Ltd., > > Taco House, Damle Path, Off Law College R

[Pw_forum] Suitable pseudopotentials for LiH..H2O

gt; Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India P

[Pw_forum] Three questions about phonon calculation

order to know how to do it you can refer to the following link: http://www.xcrysden.org/doc/vectorField.html In place of Fx, Fy and Fz, you need to put in the eigen vectors. > Thanks a lot. > > > You are welcome. Also please remember to provide your affiliation. Prasenjit -- PRASENJ

[Pw_forum] NEB calculation

cond image, both the CO & O are getting detached from the surface..So I would suggest that you mention the starting path explicitly. You can refer to the following paper to get an idea of the reaction pathwayPhys. Rev. Lett. 80, 3650?3653 (1998) Hope this helps Prasenjit -- P

[Pw_forum] NEB calculation

une - 411004, India. >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > ___ > Pw_forum mai

[Pw_forum] Interpretation of NEB output (Prasenjit Ghosh)

ce? > > Yes, the default value is 0.05 eV/A. When the force on each image is less than the default value, the calculation is said to be converged. Prasenjit -- PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan P

[Pw_forum] Interpretation of NEB output

> 5 -391.57359552.666114T > > > These are the perpendicular (to the path) component of the forces acting on the image. With regards, Prasenjit -- PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware C

[Pw_forum] RE : A question on atomic magnetic moments

>> ? ? ? ?> My question: shouldn't those numbers be integers? >> >> >> ? ? ? ?only in finite systems, if you neglect spin-orbit. >> >> ? ? ? ?P. >> ? ? ? ?--- >> ? ? ? ?Paolo Giannozzi, Dept of Chemistry, >> ? ? ? ?Univ. Udine, via delle Sci

[Pw_forum] atomic displacement when calculating phonon freq

Dear Lorenzo, > Keep in > mind that if 2 modes are degenerate the code's choice of eigenvector is > not necessarily the most human-friendly one. > What do you mean by that? Prasenjit -- PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Buil

[Pw_forum] Happy New Year

ens?e - Jean Piaget > Please, if possible, don't??send me MS Word or PowerPoint attachments > Why? See:??http://www.gnu.org/philosophy/no-word-attachments.html > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://ww

[Pw_forum] About the difference between the energy obtained from geometry optimization and single energy calculation.

_ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790

[Pw_forum] Photoemission Spectra

Hi, I think it is possible to calculate the photo-emission spectra using QE (Phys. Rev. B 77, 195116 (2008)). Is it available publicly in the current distribution.if so can somebody point me to some examples or some documentation as to how to do it? With regards, Prasenjit -- PRASENJIT

[Pw_forum] distributed computing

_ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790

[Pw_forum] odd # of electrons in primitive cell => metal ?

in DFT usually band gaps are notoriously underestimated.so you may not get close to the experimental valuehowever it should in principle predict the correct trends With regards, Prasenjit -- PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Building

[Pw_forum] enthalpy of adsorbtion of o2 molecule on a ZnO supercell

-- > Regards, > MOHNISH, > - > Mohnish Pandey > Y6927262,5th Year dual degree student, > Department of Chemical Engineering, > IIT KANPUR, UP, INDIA > ----

[Pw_forum] matdyn.x

m mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11, TRIESTE, 34104, ITALY PHONE: +39 040 2240 369 (O) +39 3807528672 (M) URL: http://p

[Pw_forum] negative frequency

Any one can please help me. > Thanks in advance. > P. S. Ghosh > B.A.R.C. > INDIA > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PRASENJIT GHOSH, POS

[Pw_forum] passivation

ments you should use the same exchange correlation functional..u can mix ultrasoft PP with a norm conserving one. With regards, Prasenjit. -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11, TRIESTE, 34104, ITALY PHONE: +39 040 2240 369 (O)

[Pw_forum] Re. pseudopotential for K

2010/3/23 shoutian sun : > Hi PRASENJIT GHOSH, > > You can generate your own pp with the code of uspp736. > This code can be download freely from the fallowing site: > http://www.physics.rutgers.edu/~dhv/uspp/ > > The pp generation input files for K is not so good, howe

[Pw_forum] pseudopotential for K

Hi everybody, Does any one have a working ultrasoft pseudopotential for K with PBE exchange correlation functional? If so I will be grateful if he/she can send it to me. With regards, Prasenjit. -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11

[Pw_forum] pseudopotential for K

Hi everybody, Does any one have a working ultrasoft pseudopotential for K with PBE exchange correlation functional? If so I will be grateful if he/she can send it to me. With regards, Prasenjit. -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11

[Pw_forum] pseudopotential for K

Hi everybody, Does any one have a working ultrasoft pseudopotential for K with PBE exchange correlation functional? If so I will be grateful if he/she can send it to me. With regards, Prasenjit. -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11

[Pw_forum] plane averaged local potential

erage of charge density, you need to multiply it with the area of the xy plane, assuming you want to plot along the z-direction. Also I think (I'm not sure) it works only if the z- is perpendicular to the xy-plane. With regards, Prasenjit. -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECT

[Pw_forum] "cannot open xml_recover file for writing"

also getting input output errors there and I think many other people are also getting it. Prasenjit -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11, TRIESTE, 34104, ITALY PHONE: +39 040 2240 369 (O) +39 3807528672 (M) --

[Pw_forum] write occupancy

sics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mai

[Pw_forum] input file for isolated atom

; > convergence has been achieved in 34 iterations > > > On Fri, Sep 11, 2009 at 2:06 PM, Prasenjit Ghosh gmail.com>wrote: > >> Dear Udayagiri, >> >> First of all it's not clear whether you have any question other than >> whether your input file is cor

[Pw_forum] problem with charge density with xcrysden

| >> | c/o: SISSA & CNR-INFM Democritos, | >> |via Beirut 2-4, 34014 Trieste (Italy) | >> | email: sclauzer at sissa.it | >> | phone: +39 040 3787 511 | >> | skype: gurlonotturn

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