Home >> shDFT-1/2 for ABINIT

shLDA(shGGA)-1/2 program for ABINIT [Scan outer cutoff radius while fixing inner cutoff radius]
For norm-conserving pseudopotentials (ONCVPSP-PBE) only

 Element:    Strip - e  Power index
 Fix inner cutoff radius to be  bohr
 Scan outer cutoff radius from bohr   to bohr
 Upload *.psp8 pseudopotential file and start the run:


 The corrected pseudopotential file has inner and outer cutoff radii infomation.

*For instance, N-0-2.5.psp8 means this nitrogen pseudopotential has been corrected by a self-energy potential with zero inner cutoff radius and 2.5 bohr outer cutoff radius.

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 ABINIT code, please visit: https://www.abinit.org

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.