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]
