OpenQristal

OpenQristal Electronic Structure Calculations

— Materials

— Structure Types

0 Calculations

Quick Start

Click a material to begin a calculation immediately

Your Calculations

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Material Database

OpenQristal Tool initialized.
Ready. Click "New Calculation" to begin.

Structure Generator (StructGen)

Define crystal structures via presets, manual input, space group, or CIF import.

Case Name Name your structure freely. Used across all sections.

Load Preset Select a preset to load, or use Custom / CIF tabs to define a custom structure.

Space Group Select a space group to use Wyckoff sites, or "None" for direct atom input.

Lattice Type All 14 Bravais lattice types. Lattice parameters auto-constrain based on selection.

a (Å)

b (Å)

c (Å)

α (°)

β (°)

γ (°)

Atoms

Elem	x	y	z	RMT

Wyckoff Positions

Build a crystal to view 3D structure

Bonds Unit Cell 2x2x2

init_lapw - Initialization

OpenQristal initialization wizard: NN check, symmetry, atomic spheres, k-mesh generation.

Material

SGROUP

SYMMETRY

LSTART

KGEN

DSTART

XC Functional

Core/Valence separation (Ry) -6.0

K-points (total)

RKmax 7.0

Select a material and run the initialization wizard

Band Structure Calculator

Calculate electronic band structures along high-symmetry k-paths in the Brillouin zone.

Material

K-Path

Number of k-points 200

Energy range (eV)

Show Fat Bands (orbital character)

Spin-orbit coupling

Scissor operator (eV)

Reference to Fermi level

Select a material and run the calculation to see band structure

Density of States

Compute total and partial electronic density of states.

Material

Broadening σ (eV) 0.10

K-mesh density

Energy range (eV)

Show Partial DOS (s, p, d)

Integration method

Energy points 300

Spin-resolved

Select a material and run the calculation to see density of states

run_lapw - SCF Cycle

Run self-consistent field calculations with OpenQristal-style convergence monitoring.

Calculation Method

Material

XC Functional

Mixing Method

Mixing parameter 0.30

Max iterations

Convergence criterion

Spin-polarized

Compute forces

Configure parameters and run an SCF calculation

Equation of State / Volume Optimization

Fit energy-volume curves with the Birch-Murnaghan equation of state. Supports volume, c/a ratio, and 2D optimization.

Material

Optimization Type

Volume range (±%) 10%

Number of points 11

Select a material and fit the equation of state

Optical Properties

Compute dielectric function, absorption, reflectivity and refractive index.

Material

Energy range (eV)

Broadening (eV) 0.15

Polarization direction

Scissors correction (eV)

Energy points 500

Contribution

K-mesh density

Select a material and compute optical properties

Phonon Dispersion

Compute phonon dispersion relations and phonon density of states.

Material

Q-Points

Acoustic sum rule

Temperature (K)

DOS broadening (THz) 0.30

Select a material and compute phonon dispersion

Elastic Properties

Compute elastic constants and derived mechanical properties.

Material

Strain amplitude 0.015

Strain points 5

K-mesh density

Select a material and compute elastic properties

Transport Properties

Compute thermoelectric transport coefficients using Boltzmann transport theory.

Material

Temperature (K)

Doping Type

Carrier Concentration (cm−3)

Select a material and compute transport properties

Magnetic Properties

Compute magnetic moments, exchange splitting, and spin-polarized density of states.

Material

K-mesh density

DOS broadening (eV) 0.15

DOS energy points 500

Initial moment (μ_B)

Hubbard U (eV)

Select a material and compute magnetic properties

Database Browser

Search and fetch crystal structures from Materials Project and Crystallography Open Database.

Search Materials

Fetch by ID

Search for materials or fetch by database ID

Material Comparison

Compare properties across multiple materials side-by-side.

Select Materials

Property

Select materials and a property to compare

Atomic DFT Solver

Solve the radial Kohn-Sham equations for isolated atoms.

Element

XC Functional

Max iterations

Grid points 400

Convergence tolerance

Relativistic corrections

Select an element and run the atomic DFT calculation

Formation Energy

Compute formation enthalpy, cohesive energy, and thermodynamic stability.

Material

Reference State

Include zero-point energy

Temperature (K)

Select a material and compute formation energy

Tolerance Factor

Compute Goldschmidt tolerance factor and octahedral factor for perovskite stability analysis.

Compound

Coordination A

Coordination B

Oxidation state overrides

Enter a perovskite compound and compute tolerance factor

Hydrogen Storage

Evaluate hydrogen storage capacity, absorption energetics, and thermodynamic properties.

Material

T min (K)

T max (K)

Pressure min (bar)

Pressure max (bar)

Select a material and evaluate hydrogen storage properties

Thermodynamic Properties

Compute heat capacity, entropy, and free energy as a function of temperature.

Material

T min (K)

T max (K)

Model

Manual Debye temperature (K)

Grüneisen parameter

Select a material and compute thermodynamic properties

Mechanical Properties

Derive bulk modulus, shear modulus, Young's modulus, Poisson's ratio, hardness, and anisotropy indices.

Material

Density override (g/cm³)

Hardness model

Select a material and compute mechanical properties

X-Ray Diffraction

Simulate powder X-ray diffraction patterns with peak indexing and structure factor analysis.

Material

Radiation Source

Custom wavelength (Å)

2θ min (°)

2θ max (°)

Peak broadening 0.2

Lorentz-polarization factor

Select a material and simulate X-ray diffraction pattern

Charge Analysis

Analyze atomic charges, bond populations, and charge transfer using various partitioning schemes.

Material

Method

Overlap scaling factor 1.0

Select a material and compute charge analysis

Photocatalytic Analysis

Evaluate band edge alignment for water splitting and photocatalytic activity prediction.

Material

pH 7

Reference electrode

Include exciton binding

Select a material and evaluate photocatalytic properties

Effective Mass

Compute electron and hole effective masses from band structure curvature.

Material

K-points for fitting 200

Select a material and compute effective masses

Dielectric Properties

Compute dielectric tensor, Born effective charges, and frequency-dependent response.

Material

E min (eV)

E max (eV)

Select a material and compute dielectric properties

Surface Properties

Compute surface energy and work function for crystal surfaces.

Material

Miller Index (h k l)

Number of Layers

Vacuum Thickness (Å)

Select a material and compute surface properties

OpenQristal

Quick Start

Your Calculations

Material Database

Structure Generator (StructGen)

Nearest Neighbors

Structure Information

init_lapw - Initialization

Nearest Neighbors (nn)

Space Group (sgroup)

Atomic Spheres (lstart)

K-Mesh (kgen)

Density Start (dstart)

Initialization Log

Band Structure Calculator

Band Gap

Effective Masses

Density of States

run_lapw - SCF Cycle

Converged Results

SCF Log (OpenQristal Style)

Equation of State / Volume Optimization

Birch-Murnaghan Fit Results

Optical Properties

Phonon Dispersion

Phonon Information

Elastic Properties

Elastic Constants

Transport Properties

Transport Coefficients

Magnetic Properties

Magnetic Properties

Database Browser

Material Comparison

Atomic DFT Solver

Atomic Results

Orbital Energies

Formation Energy

Formation Energy Results

Tolerance Factor

Tolerance Factor Results

Hydrogen Storage

Hydrogen Storage Results

Thermodynamic Properties

Thermodynamic Results

Mechanical Properties

Mechanical Properties

X-Ray Diffraction

Diffraction Peaks

Charge Analysis

Charge Analysis Results

Atomic Charges

Bond Populations

Photocatalytic Analysis

Photocatalytic Results

Effective Mass

Effective Masses

Dielectric Properties

Dielectric Results

Born Effective Charges

Surface Properties

Surface Results