Re: [QE-users] Question regarding mixing of PBE and PBESOL PP

[Nicola Marzari]

On 04/05/2019 20:35, Yeon, Jejoon wrote:

Thank you so much for answers and link for PPs!!



Dear All,


please also note that all the SSSP collection (efficiency,
and accuracy) has also been re-generated with PBEsol. It's not
been tested, but the pseudo parameters are the same of the
original pseudopotentials tested for the SSSP PBE libraries.

Here is the library:
https://www.materialscloud.org/sssp
(PBEsol is listed between "Acknowledgements" and "Old versions"
and here is a direct link:
https://www.materialscloud.org/discover/data/discover/sssp/downloads/tarball_PBEsol_1.1/SSSP_PBEsol_pseudos.tar.gz

nicola



--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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Re: [QE-users] Three-dimensional plot of a band structure

[elchatz]

Lorenzo Paulatto,


Thank you so much. Using k-points from matplotlib instead of those  
from the Wannier90 tool I was using worked perfect.


Regards,

Eleni



Quoting elch...@auth.gr:


Hello everyone,

Do you have an example with a grid used for 2D surface plot in  
bands.x? I am getting some really strange output.


Regards,

Eleni





Quoting Lorenzo Paulatto :

Any advice how to create 3D plot of a band structure in QE? It  
means, for example, axis x == kx,  y = ky and z = E ?


Dear Arena,
there are two problems here:
1. compute the bands in a list of k-points that form a 2D surface
2. plot these points

1. Can be done by hand, by generating the list of k-points with  
mathlab or similar software, or it can be done marginally easier by  
using the "tpiba_c" option in the KPOINTS card. Check the  
INPUT_PW.html manual that you can find in PW/Doc or online.
Of course, this list of k-points must be computed with pw.x as a non  
self-consistent BANDS calculation, starting from a well converged  
total energy calculation.


2. You can extract the list of points and energies using bands.x, be  
sure to use the plot_2d=.true. option to get a file suitable for the  
kind of plot you need. Then you should be able to plot it with gnuplot

  plot "file.dat" using 1:2:3 with image
or any other plotting software

hth


--
Lorenzo Paulatto - Paris
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--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

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