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<TITLE>ERROR IN PHONON CALCULATION.</TITLE>
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<P><FONT SIZE=2 FACE="Arial">Hi everybody,</FONT>
</P>

<P><FONT SIZE=2 FACE="Arial">I've been trying to calculate phonon frequencies in Cu100 at M point (using 18 atoms). I first did the self-consistent calculation using the relaxed postions of the surface, then a non-self consistent calculation using calculation = 'phonon' and specifying the q-vector in &PHONONS, at this point I got extremely high or even undefined ( ***** ) forces, previously the results showed a warning saying "  1 eigenvalues not converged ". Anyway, I went on with the phonon calculation, this is my script:</FONT></P>

<P><FONT SIZE=2 FACE="Arial">Phonons of Cu at M</FONT>

<BR><FONT SIZE=2 FACE="Arial"> &inputph</FONT>

<BR><FONT SIZE=2 FACE="Arial">  tr2_ph=1.0d-12,</FONT>

<BR><FONT SIZE=2 FACE="Arial">  prefix='cu100',</FONT>

<BR><FONT SIZE=2 FACE="Arial">  epsil=.false.,</FONT>

<BR><FONT SIZE=2 FACE="Arial">  alpha_mix(1) = 0.3</FONT>

<BR><FONT SIZE=2 FACE="Arial">  amass(1)=63.546,</FONT>

<BR><FONT SIZE=2 FACE="Arial">  outdir='/home/ac/akara/scratch/alcantara/cu100ggaphG/tmpM/',</FONT>

<BR><FONT SIZE=2 FACE="Arial">  fildyn='cu100.dynM'</FONT>

<BR><FONT SIZE=2 FACE="Arial"> /</FONT>

<BR><FONT SIZE=2 FACE="Arial">1.0 0.0 0.0</FONT>
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<P><FONT SIZE=2 FACE="Arial">-----------------------------------------------------------</FONT>
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<P><FONT SIZE=2 FACE="Arial">The output file, after finding the irreducible representattions of the atomic displacements shows this error and kills the calculation:</FONT></P>

<P><FONT SIZE=2 FACE="Arial"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT>

<BR><FONT SIZE=2 FACE="Arial">     from davcio : error #        20</FONT>

<BR><FONT SIZE=2 FACE="Arial">     i/o error in davcio</FONT>

<BR><FONT SIZE=2 FACE="Arial"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT>
</P>

<P><FONT SIZE=2 FACE="Arial">     stopping ...</FONT>

<BR><FONT SIZE=2 FACE="Arial">     stopping ...</FONT>

<BR><FONT SIZE=2 FACE="Arial"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT>

<BR><FONT SIZE=2 FACE="Arial">     from davcio : error #        20</FONT>

<BR><FONT SIZE=2 FACE="Arial">     i/o error in davcio</FONT>

<BR><FONT SIZE=2 FACE="Arial"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT>
</P>

<P><FONT SIZE=2 FACE="Arial">     stopping ...</FONT>

<BR><FONT SIZE=2 FACE="Arial"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT>

<BR><FONT SIZE=2 FACE="Arial">     from davcio : error #        20</FONT>

<BR><FONT SIZE=2 FACE="Arial">     i/o error in davcio</FONT>

<BR><FONT SIZE=2 FACE="Arial"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT>
</P>

<P><FONT SIZE=2 FACE="Arial">     stopping ...</FONT>

<BR><FONT SIZE=2 FACE="Arial"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT>

<BR><FONT SIZE=2 FACE="Arial">     from davcio : error #        20</FONT>

<BR><FONT SIZE=2 FACE="Arial">     i/o error in davcio</FONT>

<BR><FONT SIZE=2 FACE="Arial"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT>
</P>

<P><FONT SIZE=2 FACE="Arial">     stopping ...</FONT>

<BR><FONT SIZE=2 FACE="Arial">Killed</FONT>

<BR><FONT SIZE=2 FACE="Arial">Killed</FONT>

<BR><FONT SIZE=2 FACE="Arial">Killed</FONT>

<BR><FONT SIZE=2 FACE="Arial">Killed</FONT>

<BR><FONT SIZE=2 FACE="Arial">Killed</FONT>
</P>

<P><FONT SIZE=2 FACE="Arial">------------------------------------------------------------------------------------</FONT>
</P>

<P><FONT SIZE=2 FACE="Arial">Could anyone please help me with this problem. I do not understand what is going on. I had no trouble when calculating phonons at the gamma point.</FONT></P>

<P><FONT SIZE=2 FACE="Arial">Thank you very much.</FONT>
</P>

<P><FONT SIZE=2 FACE="Arial">Marisol Alcantara Ortigoza.</FONT>
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