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
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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
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0.3554337433d0
Fe4 0.8555627065d0 0.8555656499d0 0.8555656499d0
K_POINTS {automatic}
8 8 8 0 0 0
Has anyone ever tried relaxing the structure before and faced a similar
situation?
What is the best possible solution if the system doesn't show a smooth
convergence.
Looking forwa
hem are
> sufficient 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 -
Dear all,
Do we have the feature of projected bands in Quantum Espresso?
Thanks and Regards,
Anuja Chanana
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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 = 6.3
input files for both the systems.
Thanks and Regards
Dr. Anuja Chanana
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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
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
ium=signature&utm_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.rese
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
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.
___
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
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