Thank you Camps. Yes, the webpage works for any version of siesta since it only requires de .ion file, which is the same for all versions, to generate a new self-energy corrected .ion file.
Em qui, 20 de set de 2018 às 17:00, I. Camps <[email protected]> escreveu: > That's so a great news! > > Congratulations. > > Just one question: it will work with any Siesta version? > > Regards, > > Camps > > Em qua, 19 de set de 2018 17:09, Leonardo Fonseca <[email protected]> > escreveu: > >> Dear Siesta users, >> >> It is our pleasure to inform the creation of a new online tool for >> generating modified .ion files for DFT05 calculations based on the original >> paper of Guimaraes et al. (PRB 78, 125116 (2008)). DFT05 is an efficient >> and accurate technique for the correction of band gaps of semiconductors >> and insulators, ideal for calculations of large systems where other >> techniques are numerically impractical. The new tool includes not only the >> original LDA-1/2 and GGA-1/2, but also shLDA-1/2, shGGA-1/2 and shLDA-x-y >> (Xue et al., CMS 153, 493 (2018)): >> >> http://www.eedevice.com/dft-half >> >> To use it the user provides the original .ion file and the desired range >> of cutoff radii, and obtains in return a set of modified .ion files, one >> for each cutoff radius. The modified .ion files can be used in simple bulk >> calculations to quickly identify the optimal cutoff radius, i.e., the one >> that maximizes the band gap, which is then transferred to the system of >> interest. The online tool can assist both Siesta and Vasp users. >> >> We will be happy to to answer any questions that may arise. >> >> Best regards, >> >> Kan-Hao Xue >> Huazhong University of Science and Technology, China >> [email protected] >> >> Leonardo R. C. Fonseca >> Universidade Federal de Minas Gerais, Brazil >> [email protected] >> >
