[Wien] WIEN2k installation

[EGUCHI Gaku]

Dear All,

Finally I could come to the phase that my SCF-run converged at 14th cycle.
I would upload a report for my installation process, hoping that it'd help
someone else who struggle with the installation.
It still have some trouble with plotting DOS and so on, but this is probably
due to my forgetting the installation of gnuplot.
Note that, this is the installation process not for parallel 
calculation, but for
single computer, BY one of a beginner of Linux.

I appreciate the all who give me a lot of advices, including the people 
in the mailing list up to date.

Here is the setting:
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CPU: 2.2 GHz Intel Core i7
Memory: 8 GB 1333 MHz DDR3
OS: Ubuntu 11.04, 64bit (installed on Mac OS X Lion10.7.2 via Parallel 
Desktop 7)
----------------------------
Installation process:
0. Install Ubuntu 11.04, and did an update which was launched automatically.
(Internet connection is done automatically, or execute `pppoeconf' in a 
terminal.)

1. Install sun-java-JDK and JRE.
1-1. sudo add-apt-repository ppa: ferramroberto/java
1-2. sudo apt-get update
1-3. sudo apt-cache search sun (to check the Sun-Java files)
1-4. sudo apt-get install sun-java6-jre sund-java6-jdk
*Refer `http://d.hatena.ne.jp/a_halka/20110429/1304009116'

2. Install gcc-multilib, rpm etc.
2-1. sudo apt-get install build-essential
2-2. sudo apt-get install gcc-multilib
2-3. sudo apt-get install rpm
2-4. sudo apt-get install openjdk-6-jre-headless
2-5. sudo apt-get install g++
2-6. Download `libstdc++5_3.3.6-20_amd64.deb' from 
`http://packages.debian.org/stable/base/libstdc++5' and install it by 
double-clicking.
2-7. Download `libstdc++5_3.3.6-20_i386.deb' from 
`http://packages.debian.org/stable/base/libstdc++5'. Don't install yet.
2-8. Go to the directory of `libstdc++5_3.3.6-20_i386.deb' in a terminal 
and type `sudo bash' to become root.
2-9. dpkg --extract libstdc++5_3.3.6-18_i386.deb ./
2-10. cd usr/lib
2-11. cp libstdc++.so.5.0.7 /usr/lib32
2-12. cd /usr/lib32
2-13. ln -s libstdc++.so.5.0.7 libstdc++.so.5
*Refer`http://software.intel.com/en-us/articles/using-intel-compilers-for-linux-with-ubuntu/'.

3. Download and Install `Intel Fortran Composer XE Linux, 64bit, 2011 
Update3 (2011.3.174)' and `Intel C++ Composer XE Linux, 64bit, 2011 
Update3 (2011.3.174)'
3-1. Double click the downloaded `l_fcompxe_intel64_2011.3.174.tar' and 
expand.
3-2. Go to the generated folder and double click `install.sh', and 
choose `Run in Terminal'.
3-3. Choose `2' to execute with sudo command.
3-4. `accept', and type Serial number.
3-5. Launch other terminal and type`gedit ~/.bashrc'.
3-6. Add `source /opt/intel/composerxe-2011.3.174/bin/compilervars.sh 
intel64' to the end of the file.
3-7. Launch another terminal and type `ifort -v' to check whether the 
installation goes well or not.
3-8. Repeat 3-1 to 3-7 for C++ installation.
*Refer `http://cosmo0920.wordpress.com/2010/12/26/ubuntu10-10へintel®- 
fortran- composer-xe-for-linuxを導入してみた/ '

4. Install WIEN2k_v11
4-1. In a Terminal, go to the folder of WIEN2k_11.tar.
4-2. tar -xvf WIEN2k_v11.tar
4-3. gunzip ".gz
4-4. chmod +x ./expand_lapw
4-5. ./expand_lapw
4-6. ./siteconfig_lapw
4-7. System: Linux (Intel ifort 12.0 compiler + mkl )
4-8. Compiler: ifort & icc
4-9. Compiler options: (Default setting, nothing was changed)

Current settings:
O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback
L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
P Preprocessor flags '-DParallel'
R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread

4-10. Parallel execution: No
4-11. Dimention Parameters: (Default setting, nothing was changed)
4-12. Compile
4-13. Perl path: (Default setting, nothing was changed)
*Refer`http://www5.hp-ez.com/hp/calculations/page65'.

5. ./userconfig_lapw (Default setting, nothing was changed)

6. sudo gedit /etc/ld.so.conf
6-1. Add `/opt/intel' to the end of the file, and save.
6-2. sudo ldconfig
*Refer 
`http://www.ecs.shimane-u.ac.jp/~stamura/NumericalComputation-Tips.html'

7. Reboot Ubuntu
8. On a terminal, type `w2web'
9. Open FireFox and type URL:`http://ubuntu:7890'

10. Create new session.
11. Generate .struct file with StrutGen.
12. Execute initialize calc.
13. run SCF, and the cycle converged at 14th.

14. Cannot generate .ps file, probably due to the failure of gnuplot. 
<-- Current

-- 
------------------------------------------------------------------------
Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
Laboratory  TEL   : +81-75-753-3744
E-mail : geguchi at scphys.kyoto-u.ac.jp
http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
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