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<DIV><FONT face=Arial size=2>Dear WIEN user,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>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.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>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): </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>1, create a "Al.d45" file from PHONON
program. <BR>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. <BR>3, use "run_lapw -fc 0.1 -i 40" to run case_0 and
case_1 respectively.<BR>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". </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>The file "wien2k2phonon.text" saying:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>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. </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>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?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Could somebody tell me how to do the phonon
calculation? Thanks in advance. </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Best regards,<BR>Shunli</FONT><FONT face=Arial
size=2><BR></FONT></DIV>
<DIV><FONT face=Arial
size=2>********************************************************<BR>Dr. Shunli
Shang<BR>Laboratory of Materials Science <BR>Delft University of
Technology<BR>Rotterdamseweg 137, 2628AL, Delft<BR>The Netherlands<BR>Tel:
+31-15-278 8397<BR>Fax: +31-15-278 6730</FONT></DIV>
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