wien2k:インストール_21.1
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wien2k:インストール_21.1 [2021/04/28 05:04] koudai [コンパイル（Ubuntu20.04 + WIEN2k_21.1 + Intel OneAPI 2021.1）] |
wien2k:インストール_21.1 [2021/06/27 22:04] 127.0.0.1 external edit |
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| Line 5: | Line 5: | ||
| * tcsh | * tcsh | ||
| * XCrySDen | * XCrySDen | ||
| - | * MPIでコンパイルしたFFTW3 | + | * MPIでコンパイルした[[数値計算ライブラリ: |
| * FFTWをビルドする際に< | * FFTWをビルドする際に< | ||
| * C/ | * C/ | ||
| Line 46: | Line 46: | ||
| - Specify LIBXC settings | - Specify LIBXC settings | ||
| - [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 | - [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） | ||
| + | - [Do you want to automatically search for LIBXC installations? | ||
| + | - [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 | ||
| + | - [Is this the correct directory? (Y,n):] （正しければ）y | ||
| - Specify FFTW settings | - Specify FFTW settings | ||
| - [Do you want to automatically search for FFTW installations? | - [Do you want to automatically search for FFTW installations? | ||
| - | - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default): | + | - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default): |
| - [Do you want to use a FFTW version from the list above? (Y,n):] y | - [Do you want to use a FFTW version from the list above? (Y,n):] y | ||
| - [Please enter the line number of the chosen version or enter 0 to manually specify your choice!:] Enter | - [Please enter the line number of the chosen version or enter 0 to manually specify your choice!:] Enter | ||
wien2k/インストール_21.1.txt · Last modified: 2022/11/30 17:53 by koudai
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