[Pw_forum] Application of LDA+U in phonon calculations.

. The phonon calculation terminates with an error message 'LDA+U is not implemented in phonon'. Is there any other way to go about with this calculation in the existing QE versions? Thanking you in advance and awaiting a reply eagerly, Saswata Halder. Senior Research Fellow Bose Institute

[Pw_forum] Fwd: Enquiry about phonon calculation

-- Forwarded message -- From: saswata halder <sank...@gmail.com> Date: Fri, Jul 17, 2015 at 1:00 AM Subject: Fwd: Enquiry about phonon calculation To: PWSCF Forum <pw_forum@pwscf.org> Dear all, I am trying to perform a phonon calculation of Sr2MgWO6 double perovskite

[Pw_forum] Fwd: Enquiry about phonon calculation

t it means and how can i converge this? Thanking you, Saswata Halder. Bose Institute. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Enquiry about phonon calculation

t it means and how can i converge this? Thanking you, Saswata Halder. Bose Institute. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Fwd: Error during vc-relax process

7 1 1 1 It would be helpful if you can please explain what the error means and suggest how I can fix it so that I may carry out the phonon calculations. Thanking you in advance, Saswata Halder. Senior Research Fellow, Bose Institute. Kolkata. ___ Pw_for

[Pw_forum] Error during vc-relax process

7 1 1 1 It would be helpful if you can please explain what the error means and suggest how I can fix it so that I may carry out the phonon calculations. Thanking you in advance, Saswata Halder. Senior Research Fellow, Bose Institute. Kolkata. ___ Pw_for

Re: [Pw_forum] Problem in carrying out Phonon calculations

On Wed, May 13, 2015 at 11:55 PM, saswata halder <sank...@gmail.com> wrote: > Dear All, > > I am a beginner in quantum espresso. I am trying to perform phonon > calculation for SrTiO3. I am able to perform the calculations but I am > not able to reproduce the results for SrT

[Pw_forum] Problem in carrying out Phonon calculations

ent results in the phonon mode calculations. Both the results are not matching with reported results for SrTiO3. Could you please suggest as to which of the methods is applicable to SrTiO3 system so as to provide me with more accurate results. Thanking you,

Re: [Pw_forum] (no subject)

g you, With Regards. Saswata Halder. On Mon, May 11, 2015 at 2:36 PM, saswata halder <sank...@gmail.com> wrote: > Thank you sir, > > I'll try and do it as soon as possible > > On Mon, May 11, 2015 at 2:31 PM, George Amolo <georgeamolo...@gmail.com> &

Re: [Pw_forum] (no subject)

> University of Eldoret, Kenya > > On Mon, May 11, 2015 at 11:39 AM, saswata halder <sank...@gmail.com> wrote: >> >> Dear Users, >> >> I am sort of a beginner in quantum espresso and i am working with a >> perovskite system. I have tried both scf and relax

[Pw_forum] (no subject)

to please help me on this matter. I apologize if my question is ill-framed. Thanking you, Saswata Halder. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum