GPAW
Features and algorithms
Installation
Documentation
Tutorials and exercises
Atomic PAW Setups
Release notes
Contact
Frequently Asked Questions
Development
Summer schools
CAMd Summer School 2022
Summer school exercises in Jupyter notebooks
The computer system
Instructions
Projects
Projects
Instructions for instructors
CAMd Summer School 2018
CAMd Summer School 2016
CAMd Summer School 2014
CAMd Summer school 2012
CAMd Summer school 2010
CAMd Summer school 2008
MobaXTerm for Windows users
Workshops
Bugs!
GPAW
index
|
modules
|
gitlab
|
page source
Projects
ΒΆ
Introduction to Python and Jupyter notebooks
Catalysis
Part 1: N
2
adsorption on a flat Ru surface
Part 2: Splitting N
2
: initial and final geometry
Part 3: Learning about Nudged Elastic Band
Part 4: Run a parallel NEB calculation
Extra exercise: Vibrational energy
Extra material: Convergence test
Magnetism in 2D
Part 1: Critical temperature of CrI
3
Part 2: Noncollinear magnetism in VI
2
Part 3: Find new ferromagnetic monolayers with high critical temperatures
Machine Learning
Part 1: Inspection of database
Part 2: Machine Learning
Part 3: Test and Evaluate the Model
Photovoltaics
Part 1: Setup of the structure and bandstructure calculations
Part 2: Absorption spectrum
Part 3: Discussion
Batteries
Part 1: Li intercalation energy in graphite
Part 2: Equilibrium potential of a LiFePO
4
/C battery
Part 3: Transport barriers and voltage profile
Workflows with Atomic Simulation Recipes
Part 1: Create a repository and define a workflow
Part 2: Add ground state and band structure tasks
Part 3: Run workflow on multiple materials