Differences

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--- wien2k:インストール [2019/01/25 18:08] – [条件] koudai
+++ wien2k:インストール [2021/06/27 22:04] (current) – external edit 127.0.0.1
@@ Line 6: / Line 6: @@
   * XCrySDen
   * FFTW3（MPI版）
-  * LibXC
+  * Libxc
   * C/C++とFortranのコンパイラ。Intel Parallel Studio XE 推奨
@@ Line 15: / Line 15: @@
 ====== 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。
+  * http://susi.theochem.tuwien.ac.at/order/
+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（Ubuntu18.04 + WIEN2k_17.1 + Intel Parallel Studio XE 2018） =====
@@ Line 42: / Line 47: @@
     - [Your compiler:] ifort
     - [Your compiler:] （GNUコンパイラを使う場合）cc　(Intelコンパイラを使う場合) icc
-    - （Libxcがインストールされている場合）[Would you like to use LIBXC (that you have installed)? (y,N):] y
+    - [Would you like to use LIBXC (that you have installed)? (y,N):] y
         - [Do you want to automatically search for LIBXC installations? (Y,n):] Y
         - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default):] /opt/
@@ Line 79: / Line 84: @@
     - [Please enter the full path to your temporary directory:] /tmp
-===== 参考 =====
+==== 参考 ====
   * [[http://hmli.ustc.edu.cn/doc/app/wien2k17u1.htm]]
+===== ユーザーごとの設定 =====
+  $ cd /path/to/WIEN2k/
+  $ ./userconfig_lapw
+  - editor shall be: vim
+  - Set editor to  vim (Y/n): y
+  - DATA directory: /home/username/WIEN2kdata
+  - Set DATA directory to  /home/username/WIEN2kdata (Y/n): y
+  - scratch directory: Enter
+  - Set scratch directory to working directory: y
+  - Specify your program to read pdf files (default is acroread) (on some Linux systems use xpdf): evince
+  - Set PDFREADER to  evince (Y/n): y
+  - Do you want to continue (Y/n)?: y
+  - Edit .rhosts file now? (y/N): n