[Wien] Questions in phonon calculation

[Shunli Shang]

Dear WIEN user,

I plan to do some phonon calculations with WIEN2K_03 and K.Parlinski's PHONON program, but I meet some troubles. I try to do it following the suggestions in "wien2k2phonon.text" (in SRC_phonon sub-directory) and the presentation "ws2003_blaha.ppt" given by Prof. P.Blaha in 9th WIEN-WORKSHOP.

In WIEN2K_03, I found (only) two programs about phonon, "phonon2wien2k_sym" and  "wien2k2phonon_sym". My processes to do phonon calculation are as follows (e.g., for FCC-Al with 1x1x1 supercell and only one displacement):  

1, create a "Al.d45" file from PHONON program.  
2, use "phonon2wien2k_sym" program and "Al.d45" file to create "case_0.struct" and "case_1.struct", only these two structure files were generated, no others. 
3, use "run_lapw -fc 0.1 -i 40" to run case_0 and case_1 respectively.
4, use "wien2k2phonon_sym" to generate Hellman-Feynman file, while, the program let me input "Filename of phonon file:", but I don't know which file the program need, I input "case_1.scf" or "Al.d45", then "Fatal Error occured:" and "Program terminated". 

The file "wien2k2phonon.text" saying:

Use "phonon2wien2k_lapw <project>.d45" to create a series of "case_xx" directories and to initialize all required input files. In addition a shell-script "run_phonon" is created (you may have to modify it for spin-polarized cases or to select special options) and should be executed. 

However, I cannot get a shell-script using "phonon2wien2k_sym" and I don't have the "phonon2wien2k_lapw" file in my WIEN2K_03 version. Do I miss something in my processes?

Could somebody tell me how to do the phonon calculation?  Thanks in advance.  

Best regards,
Shunli

********************************************************
Dr. Shunli Shang
Laboratory of Materials Science 
Delft University of Technology
Rotterdamseweg 137, 2628AL, Delft
The Netherlands
Tel:  +31-15-278 8397
Fax: +31-15-278 6730

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