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Contents（目次）
List of Tables（表目次）
1 Outline of the calculation procedure and the package（計算手順とパッケージの概要）
1.1 Outline of the calculation procedures（計算手順の概要）
1.2 Directory Structure（ディレクトリ構造）
1.3 Outline and usage of default script files（デフォルトスクリプトの概要と使用法）
1.4 The method of setting up input data（入力データの設定法）
2 Calculation control parameter(計算制御パラメータ)
2.1 cpv05.in
2.2 Function of NBEG(NBEGの機能)
2.3 Funtion of IPRINT(IPRINTの機能)
2.4 Funtion of TORTHO(TORTHOの機能)
2.5 Function of JORTHO(JORTHOの機能)
2.6 Function of TRANE and TRANP(TRANEおよびTRANPの機能)
2.7 Function of TFOR(TFORの機能)
2.8 Function of TNOSSE and TNOSEEP(TNOSEEおよびTNOSEEPの機能)
2.9 Function of TNOSEMOL(TNOSEMOLの機能)
2.10 Function of TMETAL(TNOSEMOLの機能)
2.11 Function of TEPRT(TEPRTの機能)
2.12 Function of TTIMELM(TTIMELMの機能)
2.13 Function of TACCELE(TACCELEの機能)
2.14 Function of TSPNSET(TSPNSETの機能)
2.15 Function of TSPNROT(TSPNROTの機能)
2.16 Function of TCOMSET(TCOMSETの機能)
2.17 Function of TSPPT(TSPPTの機能)
2.18 Function of TWFSYM(TWFSYMの機能)
2.19 Function of TETOTI(TETOTIの機能)
3 The parameter of calculation objective(計算対象パラメータ)
3.1 Input of lattice constant(格子(セル)定数の入力)
3.2 The input of plane-wave cutoff energy
3.3 The number of types of atoms,the magnetic state, the real wave function,k-sampling,Option of constrained spin(原子の種類の数、磁性状態、実波動関数、kサンプリング、スピン拘束の指定)
3.4 An automatic seup of the number of orbitals and an occupation number, and specificaion of ionization calculation(軌道数および占有数の自動設定とイオン化計算の指定)
3.5 The input of an orbital inital occupation number(軌道の初期占有数の入力)
3.6 A short-range force cutoff radius, real lattice sum,inter atomic distance(短距離力カットオフ半径、実格子和、近接原子間距離)
3.7 Density functional、Relativistic calculation(密度汎関数、相対論計算)
3.8 Input of data format etc.(データ形式などの入力)
3.9 Specifying of PP and Input of Initial Atomic Positions(PPの指定と原子初期位置の入力)
4 Input-Output Files(入出力ファイル)
4.1 List of Input-Output Files(入出力ファイル一覧)
5 Performance of Calculation(計算実行)
5.1 Convergence of Electron System(電子系の収束)
5.2 Performance of Car-Parrinello(CP) Molecular Dynamics(MD)(カー・パリネロ分子動力学の実行)
5.3 Analysis of the Electron State(電子状態の解析)
5.4 Procedure for Calculating Ionized and Isolated System(イオン化した孤立系を計算するための手順)
6 Execution result(実行結果)
6.1 Important output files of default script file(デフォルトスクリプトの重要な出力ファイル)
6.2 Explanation of outline of screen file
6.3 Brief of prjao File
6.4 Maintenance of Calculation Data
7 Difference of Computation Environment(計算機環境の違いについて)
7.1 SR8000 (Institute for Solid State Physics of the University of Tokyo : 東京大学物性研究所 )
7.2 SR11000 (Institute for Solid State Physics of the University of Tokyo : 東京大学物性研究所)
7.3 Altix3700 (Institute for Solid State Physics of the University of Tokyo : 東京大学物性研究所)
7.4 SX7 (Research Center for Computational Science, National Institute of Natural Sciences : 分子研)
7.5 Altix4700 (Research Center for Computational Science, National Institute of Natural Sciences : 分子研)
7.6 Primequest (Research Center for Computational Science, National Institute of Natural Sciences : 分子研)
7.7 mic3 (Kanazawa University(金沢大学), R-Cluster)
7.8 mic (Kanazawa University(金沢大学), MIC-Cluster)
8 Analysis Routine(解析ルーチンについて)
8.1 Projection on Atomic Orbital Function(原子軌道関数への射影)PRJAO
9 Calculation of S0(r)(S0(r)の計算について)
10 Computational Strategy(計算戦略)
10.1 Electronic State After Structure Optimization of Atomic Positions(原子位置構造最適化後の電子状態)
10.2 Structure Optimizarion under Constant Pressure(圧力一定のもとでの構造最適化)
10.3 Calculation of Magnetic Anisotropy Energy (MAE)(磁気異方性エネルギーの計算)
10.4 Electronic State Calculation of the Surface where Heavy Metals are Laid on Si(111)(シリコン(111)表面 重元素積層表面の電子状態計算)
10.5 Projection Area of Solid Band
11 Sample Calculation
11.1 si.k.1spin(Crystalline Nonmagnetism：結晶非磁性)
11.2 si.k.2spin(Crystalline Magnetism：結晶磁性)
11.3 si.k.4spin(Crystalline Noncollinear Magnetism：結晶ノンコリニア磁性)
11.4 graphite(Crystalline Nonmagnetism：結晶非磁性)
11.5 ti.hcp(Crystalline Nonmagnetism：結晶非磁性)
11.6 co.fcc(Crystalline Magnetism：結晶磁性)
11.7 co.hcp(Crystalline Magnetism：結晶磁性)
11.8 fe.bcc(Crystalline Magnetism：結晶磁性)
11.9 o2-d.c-base(Crystalline Magnetism：結晶磁性)
11.10 au.fcc.so(Crystalline Noncollinear Magnetism：結晶ノンコリニア磁性)
11.11 pb.fcc.so(Crystalline Noncollinear Magnetism：結晶ノンコリニア磁性)
11.12 pt.fcc.so(Crystalline Noncollinear Magnetism：結晶ノンコリニア磁性)
11.13 si.diamond.so(Crystalline Noncollinear Magnetism：結晶ノンコリニア磁性)
11.14 tl.hcp.so(Crystalline Noncollinear Magnetism：結晶ノンコリニア磁性)
11.15 copt.bct(Crystalline Noncollinear Magnetism：結晶ノンコリニア磁性)
11.16 femn(Crystalline Noncollinear Magnetism)
11.17 fept.bct(Crystalline Noncollinear Magnetism：結晶ノンコリニア磁性)
11.18 pb.s001.ml04(Surface Nonmagnetism：表面非磁性)
11.19 pb.s001.ml04.so(Surface Noncollinear Magnetism：表面ノンコリニア磁性)
11.20 pb.s110.ml03(Surface Nonmagnetism：表面非磁性)
11.21 pb.s111.ml03(Surface Nonmagnetism：表面非磁性)
11.22 pt.s111.ml03.esm(Surface Nonmagnetism：表面非磁性)
11.23 c.nt.0404(One-Dimensional System Nonmagnetism：１次元系非磁性)
11.24 c.nt.0700(One-Dimensional Nonmagnetism：１次元系非磁性)
11.25 c.nt.0707(One-Dimensional Nonmagnetism：１次元系非磁性)
11.26 n2.cluster.esm(Cluster Nonmagnetism：クラスタ非磁性)
11.27 o2.cluster(Cluster Magnetism：クラスタ磁性)
11.28 fe5.cluster(Cluster Noncollinear Magnetism：クラスタノンコリニア磁性)
12 Update Summary of Calculation Package
12.1 ver.27.01 13th January 2007
文献目録
Index（索引）
Next:
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Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)
