This is the second part of the notes on my class Digital-age tools for research. The first part covers some basic on linux and operating system in general. You can read it Here. Connection to a remote Server Linux is the most used operating system in the world. Despite the fact that it is likely to find other operating systems for computers and mobiles, Linux is by far the most used operating system for super-computers (also called High Performance Computing). [Read More]

This post contains some notes for my class Digital-age tools for research. It is more a guide line for beginners. It has been divided in two parts. The first one covers some basic knowledge about Linux and operating systems. The second is available here and it is about the use of Linux and bash. This is supposed to be a starting point for people who are approaching the use of Linux and HPC for scientific purposes. [Read More]

Full geometry optimization Performing a volume optimization (e.g. ISIF = 3 ) in VASP requires to reset the Wavefunction. This is to control the Pulay Stress. To avoid such issue you can run consecutive geometry optimizations (cancelling the WAVECAR and copying CONTCAR in POSCAR) until the Pulay stress is minimized and the calculation converges in few (i.e. <7) steps. In my experience this method allows to find a good (i.e. low in energy) minima of the structures you consider, but it comes to the price of considerable distortions. [Read More]

Almost done

Today last lecture of the year fo Digital tools class, we finally start to build our website! Just for Christmas.

I got the opportunity to catch up with Marco Arrigoni in TU Wien, where he works in the group Prof. Georg K. H. Madsen.

I got a nice discussion with extremely prepared scientist about NMR, magnetic properties simulated with DFT methods.

Now I look forward for Marco to visit me in Prague.!

MC14 is my third ‘MC’ conference I attend. I am pretty sure MC12 (Warwick) was the first real large conference which I have attended and MC13(York) was one of the largest room where I gave a talk. Besides Science these have been great occasion to know the community, to get inspiration from other people work, and to finally associate faces and voices to papers-names. This is the first time I attend as foreign and it will be definitelly an interesting experince reppresenting the work done in Czechia. [Read More]

Between the 18-20th June I attended the First multidisciplinary conference of Italian researcher in Czechia. I presented a broad overview about Computational Material Science and future evolution of computers. If you are curious about my talk you can get my slides HERE - SlideShare or HERE - SpeakerDeck. The talk provides an overview on the status of computational materials science, and the implications of computer power on the way we run research. [Read More]

Digital-age tools for research I finally got the time to clean up my notes on the class I gave last year. They are far to be perfect, and I hope I removed most typos. They are meant to be used as a starting point to gather more information on how to work with computer. The text is created with Typora with its specific MarkDown flavour. PDF exports are also available. [Read More]