Re: [Pw_forum] DFT+U calculations

Dear Eleftheria, the standard DFT+U implementation has always been available for GGA pseudopotentials (even when it was called with its historical name, LDA+U), because it does not depend, in fact, on the functional you are correcting. The extra piece in the Hamiltonian only needs atomic

Re: [Pw_forum] DFT+U calculations

Dear Eleftheria Definitely yes, and since many years! This is likely the main reason for the name update from LDA+U to DFT+U, AFAIK. HTH Giuseppe Quoting Eleftheria Gkogkosi : > Hello, > > Is DFT+U (formerly known as LDA+U) now expanded to apply to GGA >

[Pw_forum] DFT+U calculations

Hello, Is DFT+U (formerly known as LDA+U) now expanded to apply to GGA pseudopotentials? I have tried this flag with PBE functionals and it helps convergence. But is this combination acceptable? -- Eleftheria Gkogkosi Applied Mathematics & Physics Dept. National Technical University of Athens

Re: [Pw_forum] Applying sawtooth filed parallel to a system

Respected Sir, Thank you for the detailed information. I will go through those papers. Regards, Ghadiyali Mohammed Kader, Research Scholar, Dept. of Physics, University of Mumbai. From: Thomas Brumme Sent: Monday, January

Re: [Pw_forum] Applying sawtooth filed parallel to a system

Dear Ghadiyali Mohammed Kader, the paper by Meyer and Vanderbilt does include a discussion about the "dipole correction". The whole story (why a dipole correction is needed) is actually a little bit more involved and not so important - you just need to know, that if you want to simulate a

Re: [Pw_forum] Applying sawtooth filed parallel to a system

Respected Sir, Thank you for the inputs. Can you suggest any paper/s where the dipole interaction is explained? The paper by Meyer and Vanderbilt do not cover it. Regards, Ghadiyali Mohammed Kader, Research Scholar, Dept. of Physics, University of Mumbai.

Re: [Pw_forum] Could not find the mode symmetry after phonon frequency calculation of gamma point

Dear Dr. Paolo, Just to check, these are the two results done on a same structure (ibrav 4) and level of convergence but with different pseudos. One with PW91 and the other with PBE. PW91 seems to offer correct results on mode symmetry analysis. The optical frequency values are however

Re: [Pw_forum] Applying sawtooth filed parallel to a system

Dear Ghadiyali Mohammed Kader, the paper by Meyer and Vanderbilt is fine - no use to read the one by Bengtsson. In general, you can apply an electric field using the sawtooth potential in every system with at least one non-periodic direction. Note that you need to place the potential jump

Re: [Pw_forum] Applying sawtooth filed parallel to a system

Respected Sir, Thanks for the information. Actually, I had checked this paper: Meyer and Vanderbilt, PRB 63, 205426 (2001) And was not able to find any details regarding the parallel field, I would read the other paper as well, thanks for the reference. I do have an additional question, is

Re: [Pw_forum] Applying sawtooth filed parallel to a system

Dear Ghadiyali Mohammed Kader, there was no input file attached to your mail. Anyway... The electric field via "tefield" can only be used in systems where you have a vacuum region in which you can place the potential jump. Maybe you should have a look at, e.g., L. Bengtsson, Phys. Rev. B 59,

Re: [Pw_forum] Applying sawtooth filed parallel to a system

Respected Sir, Thanks for the input. But, if one is dealing with a bulk system with no vacuum then the potential jump would be in the system? Regards, Ghadiyali Mohammed Kader, Research Scholar, Dept. of Physics, University of Mumbai. From: Thomas Brumme

Re: [Pw_forum] Applying sawtooth filed parallel to a system

Dear Ghadiyali Mohammed Kader, applying the electric field parallel to the system, thus placing the potential jump "into" the system makes no sense and is wrong. Yet, if you provide more details on what you actually want to do, someone might be able to help. Regards Thomas On 08.01.2018

Re: [Pw_forum] Error in UPF.F90 in Modules

It's a compiler problem. I think that in the development version there is a workaround, but I am not sure Paolo On Wed, Dec 27, 2017 at 5:54 PM, David Foster wrote: > Dear Users, > Compiling 6.2.1 version with intel cluster studio 2015 I get following > error: >

Re: [Pw_forum] Could not find the mode symmetry after phonon frequency calculation of gamma point

Pseudopotentials do not affect symmetry. I would try to reduce the convergence threshold for both the scf and the phonon calculation On Mon, Jan 8, 2018 at 5:16 AM, Sitangshu Bhattacharya < sitang...@iiita.ac.in> wrote: > Dear Zhishuo, > > Check your scf report file. This same mode symmetry

[Pw_forum] error while running lambda.x

Dear all I am getting below mentioned error while running lambda.x to calculate Tc. I am using 6.1 version "forrtl: severe (64): input conversion error, unit 4, file /group1/qurat/q-e_schrodinger-6.1-2017-3/working/try/try/ zrh6_try/elph_dir/elph.inp_lambda.1 Image PC

[Pw_forum] Applying sawtooth filed parallel to a system

Dear All, Is it possible to use the sawtooth method as I require smearing for applying electric field parallel to a system? I do understand the parameter edir can be used to specify the direction, but it also specifies the direction of vacuum. I mean, I have a vacuum along the z-direction

[Pw_forum] Fwd: Elastic constant calculations

-- Forwarded message -- From: Sudha Priyanka Date: Thu, Jan 4, 2018 at 12:24 PM Subject: Elastic constant calculations To: PWSCF Forum Dear Experts, Can anyone tell me how to interface elastic with qe? Please guide me step by