Tips & Tricks
K-Points
The Brillouin zone is a very important concept in solid state physics; it plays a major role in the theoretical understanding of the elementary ideas of electronic energy bands. The first Brillouin zone is defined as the Wigner–Seitz primitive cell of the reciprocal lattice.
Several points of high symmetry are of special interest which are called as critical points.For all crystal symmetry systems can be found below;
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Torque/Moab and Slurm Environment Variables
An HPC cluster with a job manager such as SLURM or Torque/Moab are a great way to do this! In this tutorial, we will walk through a very simple method to do this. Example;
sinfo: show the overall status of each partition, like how many nodes are idle per partition.
squeue: display all jobs currently running, per given condition.
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What is vi?
The default editor that comes with the UNIX operating system is called vi (visual editor). [Alternate editors; nano or pico] The UNIX vi editor is a full screen editor and has two modes of operation: Command mode commands which cause action to be taken on the file, and insert mode in which entered text is inserted into the file.
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QuantumVITAS
QuantumVITAS (Quantum Visualization Interacting Toolkit for Ab-initio Simulations) is a software aiming at bringing user friendly graphical user interface to quantum chemistry software. In the current stage Quantum ESPRESSO is the calculation engine.
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Phonopy
Phonopy is an open source phonon analyzer licensed under the LGPL. In principle any code that can calculate forces on atoms can be used with phonopy, but it has a built in interface to VASP.
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Uspex
The USPEX code (Universal Structure Prediction: Evolutionary Xtallography) can be used to predict stable crystal structures at given P-T conditions, knowing only the chemical composition (or to predict both the stable compositions and structures, given the element types). USPEX can also be used for finding low-energy metastable phases, as well as stable structures of nanoparticles, surface reconstructions, molecular packings in organic crystals, and for searching for materials with desired physical (mechanical, electronic) properties.
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