A project is the container for a material study. It connects structures, calculation setups, execution records, numerical datasets, and reusable figures. Start with the physical question, then choose the calculations and comparisons that answer it.
Sign in. You arrive at Workspace, where recent projects and the DFT Lab and Figure Lab tools are available. Returning to the homepage while signed in opens Workspace again.
In Workspace, choose New project and enter a meaningful name such as Silicon convergence or MoS2 strain study. Open the project to continue in DFT Lab.
Add a structure by importing a file, building a cell, or using Materials Project. Check units, lattice vectors, species, and atom count before calculating.
Inspect the real-space structure. Choose periodic directions for the physical model; add vacuum explicitly where an isolated slab, wire, or molecule needs it.
Open Calculate and add a Total energy or Structural relaxation setup. Review the generated inputs, occupation policy, pseudopotentials, cutoffs, and k-point mesh.
Choose the compute destination. Phynite Cloud lets early-access accounts choose paid Quanta or an admin pilot grant, then CPU and usable RAM. Your computer requires the private worker described in this guide.
Run the setup and follow its execution log. A completed process is not automatically a converged or scientifically adequate result: inspect energy, convergence, forces, and messages.
Add band structure, DOS, phonon, or transport calculations as required. Use a completed compatible relaxation as a structure source when appropriate.
Choose Open in Figure Lab on a completed plottable run. Its existing figure reopens, or its numerical data creates a new figure automatically.
Compose comparisons, set scientific alignment, tune physical dimensions and typography, then export the figure and a Source package. Wait for Saved to cloud before relying on another device to reopen the latest edit.
A useful division of work
Place
What belongs here
Workspace
Choose a study, find recent projects, compare plans, open tools.
DFT Lab / Project
Organize projects and structures.
DFT Lab / Inspect
Prepare geometry and check the physical system.
DFT Lab / Calculate
Configure calculations, select dependencies, run, and inspect execution.
Figure Lab
Reuse numerical data, compare results, style and export publication figures.
Account
Profile, storage, compute accounting, plan, and personal worker connection.
Before calling a result final
Record the source structure and computational cell used by every run.
Converge the quantities you will report against relevant cutoffs, k/q meshes, vacuum, smearing, and solver thresholds.
Check energy units and references before overlaying results.
Keep the exact inputs and numerical source package alongside the exported figure.
Describe the method, pseudopotential family, exchange-correlation functional, spin treatment, and normalization in the paper.