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Codes and Utilities

Abderrahmane REGGAD 7:41 AM

 

Classical MD Coldes

Empirical TB MD Codes

Ab-initio Codes

 Molecule Viewers
  • DMTB

 

Codes available at SMS Lab.

 

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  • KIST-XMD : KIST-XMD code is based on XMD-2.5.34 version and developed by KIST-SMS lab. Brenner potential and Hybrid potential (Tersoff for Si-C, Si and Brenner for C-C) has been implemented.

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  • ASW : (Augmented Spherical Wave)
                   An ab initio Electronic Structure Program
                   by professor Volker Eyert at Univ. Augsburg
    • Source : ASW ver 2.2 This is not a free software. One should buy it from prof. Eyert
    • Documents : [Manual(PDF)][Review Article]
    • Links : Institute of Physics, University of Augsburg          
    • Features: LMTO, all-electron method, COOP (Crystal Orbital Overlap Population) and COHP (Crystal Orbital Hamiltonian Population) for analyzing bonding and antibonding interaction in extended systems are possible.
      A person who is familiar with Sttutgart TB-LMTO code easily use this code.

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  • LAMMPS: Parallel MD program using EAM potential written by C++ code. Basic idea is the same  with the Dynamo code (based on DYNAMO code)
                        Developed by Steve Plimpton at Sandia National Lab.

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  • KIST-LAMMPS: KIST-LAMMPS code is based on Jun-05-2006 version of LAMMPS and developed by KIST-SMS lab.Crystal Builder was implemented to generate various crystal structures besides SC, BCC, FCC, SQ, SQ2, HEX which have been provided by the original LAMMPS. Tersoff potential was also implemented to describe Si, Ge and their alloys.
                       

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  • VASP : Vienna Ab-initio Simulation Package developed by G. Kresse. Planewave Pseudopotential              Method. Current Version is 4.6.21
    • Source : This is not free software. One should get a licence from Prof. J. Hafner
    • Documents: [User's Manual ]
    • Links: Hafner group
    • Local Manual : compiled and installed @ //grand.kist.re.kr
    • Related Sites: VASP support site maintained by Vienna University, VASP tips by Naval Research Lab. 
    • Utilities Developed by Our Group: Under Construction.

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  • WIEN2k : Full Potential Linearized Augmented Plane Wave electronic structure calculation code,                  which has been developed by P. Blaha. We are using this code when we need to get an                  accurate result.
    • Source : This is not free software. One should get a licence from Prof. K. Schwarz
    • Documents: [User's Manual ]
    • Links: Schwarz group
    • Local Manual : compiled and installed @ //grand.kist.re.kr

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  • XCrysDen : A crystalline- and molecular structure visualization program developed by A. Kokalj. This program can display isosurfaces and contours, which can be superimposed on crystalline structures ans interactively rotated and manipulated.This code can display results from CRYSTAL, PWscf, and WIEN2k. This code also support its own xsf (XCrysDen Structure File) format.

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  • AtomEye2 : Atomistic configuration viewer developed by J. Li. This program is mainly used for MD results. Since this code uses dynamic memory allocation, million-atom-visualization is possible. Our group usually uses this program to make a movie file. Since making execution file from source is not easy, we are using a precompiled binary file
    • Source : [Download Site]
    • Documents: [Onlie Documentaion]
    • Links: AtomEye2 homepage
    • Local Manual :Binary and Source code can be downloaded
    • Related Sites: AtomEye2 group is developing parallel version, AtomEye3. Current status of AtomEye3 is beta version and not stable. One should be careful when using AtomEye3. If parallel version is stable, the code is useful for us!!

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Last update :November 13, 2007

 

 

https://diamond.kist.re.kr/CSC/code/index.html 

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