LDA(GGA)-1/2 program for Siesta

   

 Strip -

e	Power index

Scan cutoff radii from

bohr   to

bohr

XC

Upload *.ion file and start the run:

Click here to download the user manual ... Please cite the following references: [1] Luiz G. Ferreira, Marcelo Marques, and Lara K. Teles, "Approximation to density functional theory for the calculation of band gaps of semiconductors", Physical Review B 78, 125116 (2008). [2] Jun-Hui Yuan, Qi Chen, Leonardo R. C. Fonseca, Ming Xu, Kan-Hao Xue and Xiang-Shui Miao, "GGA-1/2 self-energy correction for accurate band structure calculations: the case of resistive switching oxides", Journal of Physics Communications 2, 105005 (2018). For information and references for the SIESTA code, please visit: https://departments.icmab.es/leem/siesta/ The self-energy potentials were generated by atom/ion calculations using ATOM, a program for DFT calculations in atoms and pseudopotential generation, maintained by Alberto Garcia.

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LDA(GGA)-1/2 program for Siesta

*Please use Siesta 2.0.2 to generate *.ion file, in order to avoid charge divergence. Yet, the new *.ion files with self-energy correction can be used for Siesta 3.* and 4.* calculations.

Element:

 

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