Re: [QE-users] Three-dimensional plot of a band structure
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 ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elch...@auth.gr - tel:+30 2310 998109 ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Three-dimensional plot of a band structure
Dear Arena, If you have already have the outputs you can easily plot band structure using "gnuplot". Reza On Sat, May 4, 2019 at 12:48 PM Lorenzo Paulatto wrote: > > 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 > ___ > Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Three-dimensional plot of a band structure
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 ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Three-dimensional plot of a band structure
Hi all, 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 ? Thank you in advance -- with regards Arena Konta The Institute of Thermophysics in Novosibirsk Scientific Center ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
