Home Docs FAQ Official SIESTA docs ↗Open Studio

Sign in to use the assistant

Getting Started

What is SiestaStudio
Create an account
Your first calculation
Studio tour
FAQ

Tutorials

Your first calculation: MgO
Bands, DOS and PDOS: the electronic structure of MgO
Relaxing a structure with a defect: a vacancy in silicon
Molecular dynamics: a water molecule
Charge density and potential grids: looking inside MgO
Surfaces and the work function: MgO(001)
Magnetism (and DFT+U): ferromagnetic iron
Phonons: the vibrations of silicon
Pictures of the charge and wave functions: MgO
Orbital projections: fat bands and bonding in MgO
Workflows at scale: many steps, many structures, convergence
Running on a cluster
Projects and collaboration
When a run fails
Building structures

Building Inputs

Structure builder
Import and export structures
Pseudopotentials
Basis sets
Presets and templates
Validation and FDF preview

Projects & Collaboration

Projects
Calculations
Sheets
Collaboration
Saved analyses

Running on HPC clusters

Connecting a cluster
The terminal
Run on cluster
Pulling results
Job watching and auto-import

Analysis tools

Analysis tools overview
Potential profile
DOS and band structure
Projected DOS (PDOS)
Structure visualizer
Subprogram outputs

Account & data

Profile and preferences
Notifications
Data export and deletion
HPC credential security

Reference

Project Setup
Atomic Structure
Spin & Magnetism
Real-Space Grid
Molecular Dynamics & Relaxation
K-Point Sampling
Exchange-Correlation Functional
Self-Consistent Field (SCF)
Charge, Dipole & Electric Fields
Basis Set Generation (PAO)
Hamiltonian & Overlap
Van der Waals Corrections (DFT-D3)
DFT+U Correction
Chemical Analysis
Density of States & Band Structure
Optical Properties
Wannier90 Interface
Efficiency & Timing
External Control & Scripting
Grid & Output Files
NetCDF Options
RT-TDDFT

SiestaStudio documentation

Guides for building, running, and analyzing SIESTA calculations.

What is SiestaStudio
Create an account
Your first calculation
Studio tour
FAQ
Your first calculation: MgO
Bands, DOS and PDOS: the electronic structure of MgO
Relaxing a structure with a defect: a vacancy in silicon