Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 13

il_medium=signature_campaign=signaturevirality> Thanks and Regards Dr. Anuja Chanana Research Associate Materials Theory Lab - Prof. Umesh Waghmare Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur Bangalore-560064 an...@jncasr.ac.in https://www.researchgate

Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 13

Thanks. Is it possible to read merged two output files in Xcrysden? Looking forward to a reply. Thanks and Regards Dr. Anuja Chanana Research Associate Materials Theory Lab - Prof. Umesh Waghmare Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur

Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 14

Hi, The message was posted after trying. Thanks and Regards Dr. Anuja Chanana Research Associate Materials Theory Lab - Prof. Umesh Waghmare Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur Bangalore-560064 an...@jncasr.ac.in https

[Pw_forum] Plot

Dear all, I am trying to plot the figure 3 in the manuscript PRL 112, 157601 (2014) It involves the coefficients outlined in equation 1. How are the coefficients calculated using QE? Looking forward to a reply. Thanks and Regards Anuja Chanana

[Pw_forum] Error while installing

Dear QE users, I get the following error while installing QE 6 Warning: Missing actual argument for argument ‘l_freq’ at (1) and Warning: Type mismatch in argument ‘state1’ at (1); passed COMPLEX(8) to REAL(4) What does this imply and how can it be rectified? Looking forward to a reply.

[Pw_forum] Merging output files

Dear QE, Is there a way to merge various output files in espresso and observe the results of the merged output file in Xcrysden? Looking forward to a reply. Thanks and Regards Dr. Anuja Chanana Research Associate Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur Bangalore-560064

[QE-users] Convergence in Hexagonal Systems

files for both the systems. Thanks and Regards Dr. Anuja Chanana [image: Mailtrack] <https://mailtrack.io?utm_source=gmail_medium=signature_campaign=signaturevirality5;> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail_medium=signature_campaign=signaturevirality5;&

[QE-users] Calculation of epsilon.x

Dear all, I am trying to run epsilon.x by reading the following tutorial https://www.paradim.org/sites/default/files/2019-05/Band_Structure_and_UV-VIS_Spectra.pdf The manual says that for the calculation of epsilon, a finer-k mesh is required like 30x30x30. I have a triclinic system where a =

Re: [QE-users] users Digest, Vol 144, Issue 3

fficient to run the iterative diagonalization for one k point, you can > divide your 20 MPI processes in 5 pools each diagonalizing and assigned > subset of the total k points. To do this you just have to run your pw.x > command as: > > mpirun -np 20 pw.x -nk 5 -i input_nscf &g

[QE-users] Projected Bands

Dear all, Do we have the feature of projected bands in Quantum Espresso? Thanks and Regards, Anuja Chanana [image: Mailtrack] <https://mailtrack.io?utm_source=gmail_medium=signature_campaign=signaturevirality5;> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gma

[QE-users] Magnetic Field

Dear all, Is there a good methodology to apply an external magnetic field on a slab using Quantum Espresso? Thanks and Regards Anuja Chanana JNCASR [image: Mailtrack] <https://mailtrack.io?utm_source=gmail_medium=signature_campaign=signaturevirality5;> Sender notified by Mailtrack

[QE-users] Relaxation of Fe2O3

the structure before and faced a similar situation? What is the best possible solution if the system doesn't show a smooth convergence. Looking forward to a reply. Thanks and Regards Anuja Chanana [image: Mailtrack] <https://mailtrack.io?utm_source=gmail_medium=signature_campaign=signaturevirality5;>

[QE-users] MPI python

Dear QE, Do we an active python module for QE? And can we use it with MPI python? Looking forward to hearing from you. Thanks and regards, Anuja Chanana ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list