Matgen also provides a module to run and analyze Density Functional Theory (DFT) calculations. It relies on Tianhe-2 computing cluster to run simulation jobs, so users need to log in with their starlight account, associate system account and make sure they have bought computing resources on Tianhe-2c WORK cluster before running DFT calculations through Matgen. Currently, Matgen only supports DFT calculations which run with Vienna Ab initio Simulation Package (VASP), so to use this module, users must have a valid VASP license.

This module mainly supports workflow design, workflow submission and workflow status monitoring, analyzed data visualization and workflow cancellation.

Choose System for DFT calculations

To run a DFT simulation for a particular system, you can enter this module through the “Inorganic Crystal Materials” module on the main page, then search and choose the material for your DFT calculations.

Pic 1 Enter “Inorganic Crystal Materials” module

Pic 2 Search the target material and enter material detail page

Pic 3 Enter DFT calculation page: click “RERUN

Workflow Design

Matgen provides a whole workflow which includes Magnetic Testing, Geometry Optimization, Static Calculation, Band Structure Calculation, Density of States Calculation, and Magnetic Calculation. Users can choose any calculation to run and modify Input Files for each calculation.

Calculation Process Design

If you don't need to run all of the calculations, you can choose parts of properties for simulation by clicking the name of calculations you don’t need and delete it.

Pic 4 Delete “Magnetic Testing”: click “Magnetic Testing”; click “delete”

Input Parameter Setting

The VASP has four kinds of input files, INCAR, KPOINTS, POSCAR, and POTCAR. For INCAR, KPOINTS, and POSCAR, the Matgen platform provides default content so that the VASP calculation result can be more physically meaningful. You can adjust file content directly by choosing calculation, clicking the file name you want to edit, and modifying content on the right side. For POTCAR, because the POTCAR file can generate by combining each element of other POTCAR files in the system, you can modify the pseudopotential of each element instead of editing the whole POTCAR file.

Pic 5 Edit “Geometry Optimization” input files: click “Geometry Optimization”; click “Settings”; click the file to modify; modify directly

Calculation Configuration Setting

For high-throughput jobs, you need to set calculation configurations manually to run the VASP better. The main configuration is the node number. In the Matgen platform, you can choose node numbers less than 4 for each calculation except Band Structure Calculation.

Pic 6 Set node number for each calculation: click “submit” button after editing input files; click “submit”; choose node number for each calculation; click submit to submit workflow

Workflow Status Monitoring

After workflow submission, you will enter the job list page, and you can check the workflow status and the status of each step.

Pic 7 Get status of each calculation in a workflow: click “refresh” button; click “W” button; click “check” button

Pic 8 Status of each calculation in a workflow

Data Visualization

Once each calculation in a workflow is finished and there is no error in calculation, users can see results that have been processed after calculation.

Pic 9 Get data after workflow calculation: click “view” button in job lists

Workflow Cancellation

To cancel a running workflow, users can select this workflow from the job list, and then cancel it.

Pic 10 Cancel workflow: select from job list; click “X” button