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shLDA(shGGA)-1/2 program for VASP [Scan outer cutoff radius while fixing inner cutoff radius]

 Element:    Strip - e  Power index
 Fix inner cutoff radius to be  bohr
 Scan outer cutoff radius from  bohr   to  bohr
 XC
 Upload POTCAR file and start the run:

 

 *You can upload a composite POTCAR file including several elements (e.g., Ti and O), but the program will only correct the specified element


Click here to download the user manual ...

Please cite the following references:

[1] Kan-Hao Xue, Jun-Hui Yuan, Leonardo R.C. Fonseca, and Xiang-Shui Miao, "Improved LDA-1/2 method for band structure calculations in covalent semiconductors", Computational Materials Science 153, 493 (2018).

[2] 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).

[3] 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 VASP code, please visit: http://www.vasp.at

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.