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DFT-FE Open Source Code

Vikram Gavini's picture

Dear Colleagues,

I am writing to bring to your attention the open source beta release of DFT-FE. DFT-FE is a real-space DFT code based on adaptive finite-element basis for ground-state pseudopotential and all-electron calculations (including geometry relaxation). The code can handle non-periodic, semi-periodic and periodic geometries. For pseudopotential calculations, the code works with norm-conserving ONCV and Troullier-Martins (Kleinman-Bylander form) pseudopotentials. We anticipate 50,000-100,000 electron pseudopotential DFT calculations are accessible using this code (at accuracy levels of ~1meV/atom in energies and ~1meV/Bohr in forces). The scalability of the code has been tested on Stampede (up to 128,000 cores), Comet and Cori computing clusters.  

The website for DFT-FE code is: http://sites.google.com/umich.edu/dftfe/home

The GitHub repository for the DFT-FE code is: https://github.com/dftfeDevelopers/dftfe

While we have conducted extensive testing of the code, there may be issues we did not catch. Please let us know of any issues you face by emailing us at: dftfe-user-group@googlegroups.com

In closing, I would like to emphasize that DFT-FE is an open source effort, and we welcome contributions from the community in developing the code. We will very much appreciate your feedback and comments, and bug reports of any bugs you find.

 

Sincerely,

Vikram Gavini (on behalf of DFT-FE authors)  

 

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