[Wien] Questions in phonon calculation

[Peter Blaha]

> 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".

Have a look into the UG (recent version).

1) is ok
2) init_phonon
3) run_lapw
4) analyse_phonon

Regards
                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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