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<DIV><FONT face=Arial size=2>Hello Wien users,</FONT></DIV>
<DIV><FONT face=Arial size=2>I optimised Al (FCC, sg 225) using GGA 13 with
no residual forces. I used this as input to construct a d45 file from Phonon.
The supercell was 2x2x2 (32 atoms). I ran run_phonon_lapw. The scf cycle does
not converge even after 50 iterations. There are no error messages except a
warning that 'space group is not consistent with structure file'. I accepted the
suggested structure file.</FONT></DIV>
<DIV><FONT face=Arial size=2>I have also tried with LSDA (option 5). But the
supercell still does not converge.</FONT></DIV>
<DIV><FONT face=Arial size=2>The convergence criteria used for run phonon lapw
were fc 1 and also 5.</FONT></DIV>
<DIV><FONT face=Arial size=2>Could anyone please suggest how to
converge.</FONT></DIV>
<DIV><FONT face=Arial size=2>Thank you for your time.</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Dr (Ms) Chandrika Varadachari<BR>Raman Centre for
Applied and Interdisciplinary Sciences<BR>16 A Jheel Road<BR>Calcutta
700075<BR>India</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Tel : 91-33-24830029<BR>Fax 91-33-24180610<BR><A
href="http://www.rcais.org.in">www.rcais.org.in</A> </FONT></DIV></BODY></HTML>