Day 10 First Principles Crystal

CRYSTAL web site - http://www.crystal.unito.it

Basic jobs with a few atoms can be run on Mira. Larger ones should use SCARF

Crystal tutorials - http://tutorials.crystalsolutions.eu/

  • Introductions to SCF: Basic tutorial, single point (extra information in getting acquainted geometry, basis sets, and SCF)

  • 1 Electron Properties tutorial: Band structures, Density of States and charge density

  • Can try others, such as geometry optimisation, depending on what else you need to learn.

(Not all have been re-written to refer to CRYSTAL17 so runcry06/runcry09/runcry14 -> runcry17 etc references to maps06 etc???)

Properties display with DLV or CRYSPLOT - http://crysplot.crystalsolutions.eu/

DLV - http://www.cse.scitech.ac.uk/cmg/DLV/v3/doc/tutorials/tutorials.html

SCARF jobs

cp /work3/training/ccp5/crystal.slurm ~/
# edit the script to specify input files
sbatch crystal.slurm

Test your knowledge

Can you run a SrTiO3 calculation with POB-TZVP basis set? You should be able to specify the accuracy to which you have converged the total energy. Can you also plot the density of states?

If you plan to return to your home institution and run first principles calculations you should be able to do this. You may ask for details of the geometry of SrTiO3.

UK academics who need access to crystal structures should register for the EPSRC funded free chemical database service - https://www.psds.ac.uk/