First-Principles PseudoPotential
Electronic Structure Calculations
"OSAKA2000"

Updated on 16 Jul 2011

Osaka2k code

このパッケージはこれから第一原理計算をしようとする理論家のみならず、自分の出した実験結果の解釈に役立てたいと思っている実験家にも使ってもらうことを念頭に作りました。

This program package is intented to use for theoretical study of solids.
But, use by experimentalists who want to interpret their results is particularly encouraged.
The package includes the basic electronic calculation of the ground state of solids, band-structure calculation, phonon calculation, molecular-dynamical simulation, etc.
A detailed user's manual over 100 pages helps you to work on this package, and furthermore to get suitable interpretations from the output.

Features of 2002_nano

• Completely new f90 codes
  Completely written by f90 from the beginning.
  f90による完全に新たな書き直し。
  
  This means
  
  • Discard include files, which are troublesome for beginners.
    You don't to need to know the size of array variables.
    もう煩わしいparameter設定のためのincludeファイルとはおさらば。
    
    
  • Minimum input parameters. However, it does not imply that what you can do is least. Other hardly used parameters are hidden as options. Many advanced calaculations are possible, when you manege these options.
    最小限の入力。しかし必要とあらば拡張性も。
    
    
  • Truely integrated package. Newly design to integrate similar codes, such as band and DOS calculations.
    真なる統合。
    
  
  
• Anisotropic mesh
  Complete treatment of strongly anisotropic crystals, such as superlattices...
  
  
• Treating of metals
  Including 3d and 4f metals treated by Kleinman-Bylander potentials.
  
  
• nonlinear core correction
  Including nonlinear core correction, which makes calculation for some class of materials more accurate.
  
  
• spin freedom
  Including spin freedom, resulting in applicabiliy to ferromagnetic materials
  
  
• GGA correction
  Including GGA using PBE96
  
  
• Relativistic effects
  relativistic treatment including spin-orbital interactions
  
  
• Decomposition of wavefunctions to atomic orbitals
  Easy in interpreting obtained wavefunctions
  
  
• Fully use of symmetry properties
  This has been accompished by combining with a space-group package TSPACE created by A. Yanase. TSPACE Page. Thanks of TSPACE, drawing of band diagrams of high quality is possible. The benefits are not limited this. A sophisticated drawing of Fermi surfaces is also available. See TPERSP page
  
  
• Handling of constant-temperature and -pressure ensembles in MDS
  This includes Nose algorithm.
  
  
• Implementation of Metadynamics, Force invertion technique,...
  These techniques are useful for finding the saddle point in the reaction path or migration path.
  

Where you can get the source codes and documents

• Get the sources version 2002_nano
  
  WARNING
  Somebody wrote random or irresponsible data for the e-mail address to get quick start. Mechanically speaking, our system allows one to do in that way, because we don't like to remember another meaningless words. But, don't forget that that way is not only unethical, but is almost a criminal. We don't like for those people to use this code.
  ソースコードを入手するのに、いい加減なe-mailアドレスを書いて逃れる人は御遠慮願いたい。そのような人はルールを守らない自分本位な人です。
  
  このソフトウェアの配付は、吉田研の研究成果の社会還元活動の一環として行われております。個人の研究目的で使用するのは自由であるが、商用に利するには著者らの承認を得なければならない。
  
  This distribution is done as a part of our (CMP theoretical group) contributions to the society. In this way, we acknowledge many social bodies and private companies which support our research projects.
  
  Special thanks are paid to ACT-JST (http://act.jst.go.jp) for supporting us.
  科学技術振興事業団「計算科学技術活用型特定研究開発推進事業（ACT-JST）」プロジェクトの支援を受けた。
  In case in which you intend to use this software for any commercial purpose, you are requested to contact with the authors.
  
  Although we have done our best to remove errors from this program package, we neither guarantee that the package is error free, nor that the programs meet your special needs.
  
  
  

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  Envisaged plans
  

  • 並列化、マルチプロセッサー対応。
    Parallel processing
    
    
  • 線形応答理論への応用
    Linear response theory
    
    
  • 励起状態の取り扱い
    Extend to excited states
    
    
  • 輸送現象の取り扱い
    Handling transport phenomena. Espacially, those in nanostructures.
    
    
  
  
  

  ---

  Old version (version 2)
  
  

  　今回の2002_nanoのリリースにより、基本的には古いバージョン２は不必要となるのだが、まだ完全に置き換えられるほどには達していないため、当分古いバージョン２のサイトも残しておく。
  
  On release of 2002_nano, the old version (ver. 2) is supposed to be discarded. However, this new version has not yet covered fully what the old version does. Therefore, we will leave it until complete replacement is achieved.
  
  

  ---

  Version 1
  

  古いバージョン。
  もうサポートしませんが、ともかくも掲示し続けます。
  古いバージョンを得るにはパスワードは必要なく、ここからそのままダウンロードできます。
  
  The following early version has been obsolesent. However, for user convenience, we continue to post that.
  
  Note
  Anyone who want to use this package is supposed to possess "Numeric Recipes (FORTRAN version)", because some routines of Numeric Recipes are used. If you do not possess it, purchase! It is not expensive.
  Installation of these subroutines is described in "ReadMe" file in the package.
  
  Distribution materials

  • User Manual (Sorry, Japanese only) (119p, 1.9MB)
    Even if the file name you get has a suffix "bin", you could read it by drag and drop it to Adobe Acrobat application.
  • Source codes (1.4MB)
    Even if Mathematica notebooks you have gotten appear as plain document, you may see by dragging and dropping it to Mathematica application.
  
  This distribution is done as a part of our (CMP theoretical group) contributions to the society. In this way, we acknowledge many social bodies and private companies which support our research projects.
  
  Although we have done our best to remove errors from this program package, we neither guarantee that the package is error free, nor that the programs meet your special needs.
  

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