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

 Element:    Strip - e  Power index
 Fix outer cutoff radius to be  bohr
 Scan inner cutoff radius from bohr   to bohr
 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] Ge-Qi Mao, Zhao-Yi Yan, Kan-Hao Xue, Zhengwei Ai, Shengxin Yang, Hanli Cui, Jun-Hui Yuan, Tian-Ling Ren, and Xiangshui Miao, "DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity", Journal of Physics: Condensed Matter 34, 403001 (2022).

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.