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] >
