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Information × Registration Number 0211U006360, 0110U003684 , R & D reports Title Grig-technology application for first principle calculations of the electronic structure of condensed matter. popup.stage_title Head Pashkevich Yurii Georgievich, Доктор фізико-математичних наук Registration Date 16-03-2011 Organization Donetsk Institute of Physics @ Engineering named after O.O.Galkin NAS of Ukraine popup.description2 Using ab initio calculation by grid cluster DonFTI NASU it was first established that increase of nitrogen concentration lead to substantial nanotube structure deformation. Anomalous behavior of exchange integrals were revealed in Cr2As during crystal lattice compression. Essential dependence of phonon frequencies in FeTe on iron spin state was founded. The lattice dynamics calculation of multiferroic crystal Cu2OSeO3 with a large number of ions in unit cell was carried out with two grid-clusters: DonFTI and FTINT NASU with manual distribution of tasks. The possibility of phonon frequencies calculation on grid-environment was established for two software package: Quantum Espresso and ELK. The equipping of grid access platform of DonFTI NASU were performed. As a result, the number of nodes has been increase from four to six and RAM size up to 4 Gb per core at all nodes of cluster. The cluster operational system has been upgraded up to version Scientific Linux 5.5. The new cluster servers were added in resource management software Sun Grid Engine and were connected to cluster load monitoring system (package Ganglia). As a result, the power of first grid access platform in south-eastern region of Ukrainian Academician Grid was enhanced almost twice. Product Description popup.authors Головчан О. В. Гусєв О. А. Шевцова Т. М. popup.nrat_date 2020-04-02 Close