Category Archives: software

GW correction on an arbitrary point of the Brillouin zone with Yambo

Here I show how to calculate GW correction for a generic k-point not included in the original grid used to perform a GW calculations using Yambo 4.2. This method allows to obtain the GW correction without the need of recalculate the full dielectric constant used in the initial calculation. As example I will take 2-dimensional… Read More

Speed up dielectric constant calculations using the double-grid method with Yambo

Convergence of dielectric constant with respect the number of k-points can be very slow in many systems. For this reason in Yambo it is implemented a double-grid technique that speeds up convergence versus k-points with a computational cost comparable to the standard calculations. The method is described in the paper: Speeding up the solution of… Read More

Spin-orbit coupling, polarised light and real-time BSE in Lumen

A new version of the Lumen code is available online. It includes spin-orbit coupling, the possibility to use polarised light and the real-time Bethe-Salpeter equation (RT-BSE). Notice that the RT-BSE is limited to small systems or a small number of G-vectors in the screened-exchange due to its computational time. New tutorials on spin-orbit coupling and… Read More

DFT and QuantumEspresso at CINaM

At CINaM together with Andres Saul and Rajarshi Sinha Roy we are organizing a series of lectures on DFT and the Quantum Espresso code. The course will cover standard DFT, functionals, psedo-potentials, surfaces, STM images, structure optimization,  etc.. Teaching material and lecture notes can be downloaded here: DFT and Quantum Espresso 1 DFT and Quantum Espresso… Read More

RPA calculations with Yambo for large systems

Performing RPA calculations with yambo in large systems can be a problem due to the memory requirement. In fact the code does not distribute the dielectric constant at the different frequencies among the processors. The solution is to run different calculations for each frequency of the dielectric constant and then joind the outputs. Here my… Read More

Yambo input file for GW calculations explained

Example of a yambo input file for GW calculation in a solid. In order to generate the following input file you can use the command “yambo -g n -p p -V par” with yambo 4.0.2 (and with yambo 3.4.2  “yambo -g n -p p”).   gw0 # [R GW] GoWo Quasiparticle energy levels ppa #… Read More

Reasonable parameters for Yambo calculations

Here I report some advices to choose reasonable parameters in order to converge different kind of calculations with the Yambo code. The following parameters are a reasonable recommendation. However you have to remember that convergence can be different from system to system, so you should check your calculations and not use the following parameters blindly…. Read More

Quantum Espresso and Yambo input files

This is my small collection of Quantum Espresso (PWSCF) and Yambo input files that I used in my papers or for different testing purposes. I cannot give any warranty whatsoever these files are correct and fit your actual needs. Carbon nanotubes: 7×7, 4×2, 10×10, 1×10 Carbon nanoribbons: ANGR7 Diamond Donor Acceptor Complexes from ref. Appl. Phys. Lett…. Read More

How to plot the Dipole Moment calculated by NWCHEM with XCrysDen

Dipole moment of molecules is an interesting physical quantity that can be directly measured in experiments and easily calculated by means of Density Functional Theory. Moreover the size of dipole moment is related to many other properties as for instance light emission in polar liquid, packing of molecules in solid phase. With NWChem it can… Read More