Table of Contents

準備

以下のソフトを事前にインストールしてください。

必須

できれば必要

tcshなどはaptで手に入ります。

$ sudo apt install tcsh gnuplot xcrysden octave python-is-python3

手順

有料ソフトなので、当然ですが事前に購入する必要があります。

商用だと50万円くらいしますが、アカデミック版は5万円くらいで買えます。

コンパイル(Ubuntu22.04 + WIEN2k_23.2 + Intel OneAPI 2023.1)

配布されているプログラムをコンパイルします。 WIEN2k-Registered Users

  1. Specify a system
    1. [Selection:] LI
    2. Specify compiler and linker options
      1. [Your compiler:] ifort
      2. [Your compiler:] cc (Intelコンパイラは非推奨)
      3. Specify LIBXC settings
        1. [Would you like to use LIBXC (usually not needed, ONLY for experts who want to play with different DFT options. It must have been installed before)? (y,N):] n
          • 通常はWIEN2kに実装されている交換相関汎関数で十分だが、いろいろ変えて遊びたいのであればyを指定して次のようにする(Libxcをインストールしていること)
            1. [Do you want to automatically search for LIBXC installations? (Y,n):] y
            2. [Please specify a comma separated list of directories to search! (If no list is entered, /usr/lib64, /usr/local and /opt will be searched as default):] Enter
            3. [Is this the correct directory? (Y,n):] (正しければ)y
      4. Specify FFTW settings
        1. [Do you want to automatically search for FFTW installations? (Y,n):] y
        2. [Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default):] なにも入力せずにEnter
        3. [Do you want to use a FFTW version from the list above? (Y,n):] (正しく見つかれば)y
        4. [Please enter the line number of the chosen version or enter 0 to manually specify your choice!:] Enter
        5. [Please specify the target achitecture of your FFTW library (e.g. lib64) or accept present choice (enter):] lib
        6. [Please specify the name of your FFTW library or accept present choice (enter):] Enter
        7. [Is this correct? (Y,n):] y
        8. [Selection:] s
  2. Configure parallel execution
    1. [Shared Memory Architecture? (y/N):] y
    2. [(like taskset -c). Enter N / your_specific_command:] n
    3. [Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and intend to run finegrained parallel? … (y/N)] y
    4. [Your compiler:] mpiifort
    5. Specify ScaLAPACK settings
      1. [Do you want to use a present ScaLAPACK installation? (Y,n):] y
      2. [Do you want to use the MKL version of ScaLAPACK? (Y,n):] y
      3. [Do you use Intel MPI? (Y,n):] y
      4. [Is this correct? (Y,n):] y
    6. Specify ELPA settings
      1. [Do you want to use ELPA? (y,N):] n
    7. Configure parallel execution
      1. [Please specify your parallel compiler options or accept the recommendations (Enter - default)!:] Enter
      2. [Please specify your parallel OMP_SWITCH (type “del” to blank it) or accept the recommendations (Enter - default)!:] Enter
      3. [Please specify your MPIRUN command or accept the recommendations (Enter - default)!:] Enter
      4. [Selection:] S
  3. (Re-)Dimension parameters
    1. [Selection:] Q
  4. Compile/Recompile programs
    1. [Selection:] A
      • 時間がかかります。コンピュータの性能にもよりますが一時間弱は見ておきましょう。
  5. Perl Path
    1. [Please enter the full path of the perl program:] /usr/bin/perl
  6. Temp Path
    1. [Please enter the full path to your temporary directory:] /tmp

ユーザーごとの設定

$ cd /path/to/WIEN2k/
$ ./userconfig_lapw
  1. editor shall be: vim
  2. Set editor to vim (Y/n): y
  3. DATA directory: /home/username/WIEN2kdata
  4. Set DATA directory to /home/username/WIEN2kdata (Y/n): y
  5. scratch directory: Enter
  6. Set scratch directory to working directory: y
  7. Specify your program to read pdf files (default is acroread) (on some Linux systems use xpdf): evince
  8. Set PDFREADER to evince (Y/n): y
  9. How many cores do you want to use by default (4): (パソコンのコア数を入力)
  10. Set OMP_NUM_THREADS to コア数 (Y/n): y
  11. Do you want to continue (Y/n)?: y
  12. Edit .rhosts file now? (y/N): n