The laboratory has modern equipment that includesHPC computer center that uses Linux operating system, and also has the most recent software for theoretical research of materials. For example, ab initio calculations are performed using LCAO programs (CRYSTAL14) and PW programs (QUANTUM ESPRESSO), while MD simulations are performed using DL_POLY and LAMMPS programs. In addition to this software, L-TIM also has a large number of specialized programs used in computational materials science, such as programs from structure prediction, crystallographic analysis, visualization, etc., and one of the goals of the laboratory is the improvement of existing and finding new softwares for theoretical investigation of materials in extreme conditions.

Methods and software development in the theoretical investigations of materials

The investigation of energy landscapes and crystal structure prediction requires efficient simulation strategies. Furthermore, this research includes multi-scale modeling; from the atomic and molecular level to nano-particles and single crystals, applying the empirical, semi-empirical and pseudopotentials, which impose different challenges to computer simulation. Therefore, one of our main research focuses is development of specific methods and software solutions in the theoretical investigations of materials.



These theoretical investigations are closely connected with the software and database development performed within our department. Here, we would especially like to thank Prof. Dr. R. Hundt, University of Bonn, Bonn, Germany and Prof. Dr. J. C. Schön, Max-Planck Institute for Solid State Research, Stuttgart, Germany, to highlight our collaboration and work on further development on the KPLOT program.

The program KPLOT is written by Prof. Dr. Rudolf Hundt, Institute for Inorganic Chemistry, University of Bonn, Bonn, Germany. It is designed to draw, construct and analyze crystal structures.
Starting from the first version in 1979 the software has been continuously improved and
updated. It provides:
• Various strategies for step-wise construction of crystal structure models
• Facility to work with two crystal structures at the same time
• Tools for the comparison of two crystal structures
• Plotting of ball-and-stick models, thermal ellipsoids and coordination polyhedra
• Symmetry analysis and transformation, space group determination
• Calculation of interatomic distances, angles and torsion angles
• Easy usability in script environments for automated analysis and visualization
KPLOT is written in Fortran and has been implemented under the Linux and Windows operating systems. It is available free-of-charge and can be downloaded from the link below:

Operating System File name Size Vers. Date
Windows 2.9 MBytes 9.6.15 June 23, 2012
Linux (for QT library version 2.2.1 or higher) kplot.tar.gz 1.6 MBytes 9.6.15 June 23, 2012

Considering the long life of the KPLOT program and the many new capabilities that have been added during the last four decades, a large documentation regarding the KPLOT program has evolved. Beside the complete KPLOT manual, a KPLOT tutorial has been published. Both books are available free-of-charge and can be downloaded in .pdf format from one of the following links:
KPLOT manual

Furthermore,  Laboratory for Theoretical Investigations of Materials (L-TIM) together with the Center for Synthesis, Processing and Characterization of Materials for Application at Extreme Conditions (CEXTREME LAB), Institute of Nuclear Sciences “Vinča”, and University  of Belgrade would like to thank Prof. Dr. R. Dovesi, University of Torino, Torino, Italy, Prof. Dr. K. DollUniversity of Stuttgart, Stuttgart, Germany, and Crystal Solutions, Torino, Italy for collaboration and providing CRYSTAL software package.

Finally, we would like to thank FIZ Karlsruhe – Leibniz Institute for Information Infrastructure, Karlsruhe, Germany, for providing ICSD database and scientific collaboration.