keeeto / vasp-pv Goto Github PK
View Code? Open in Web Editor NEWA shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation
A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation
This script and its contents are not associated with the VASP code in any way. Use them at your own risk and reward. The basic flow of the script is this: 1) Geometry optimisation 1a) Optimise coordinates 1b) Optimise the cell 1c) Optimise everything together 2) Calculate the polarisation of the cell - if non-centrosymmetric, uisng a Berry phase approach 3) Calculate the band structure 3a) Get the self-consistent charge distribution uisng the standard k-points 3b) Set up the special k-point mesh and calculate the band-structure non-self-consistently 4) Calculate the optical properties and high-frequency dielectric constant ---------------------------------------- What you need to set: All INCARs : set NPAR/KPAR to best work with your system, Peter Larsen has an excellent blog on this (https://www.nsc.liu.se/~pla/) KPOINTS for optimisations/charge calculation should be specicied in the usual way KPOINTS for band structure - these must be set up in an individual file called KPOINTS.band. This file contains only the special points with their weighting eg. 0.0000 0.50000 0.00000 0.00 if you use ASE I have written a script to generate these 'automatically' (https://github.com/keeeto/kpoints-brillouin/blob/master/kpoints-bz-vasp.py) KPOINTS for the optics, this should be denser than the regular KPOINTS, if possible POTCAR containing the pseudopotentials
A declarative, efficient, and flexible JavaScript library for building user interfaces.
๐ Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. ๐๐๐
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google โค๏ธ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.