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<DIV><FONT size=2 face=Verdana>Dear all,</FONT></DIV>
<DIV><FONT size=2 face=Verdana></FONT> </DIV>
<DIV><FONT size=2 face=Verdana>When I used the QE 4.1.2 to calculate the phonon frequency of the CO adsorbed on the TiO2 surface, I came with some problem. When I finished the self-consistent calculation, I continued to run the ph.x. But there is some problem with the calculation, the program stopped.</FONT></DIV>
<DIV><FONT size=2 face=Verdana>The error message is "third order derivatives not implemented with GGA". Does this message mean I can't use GGA to calculate the phonon frequency or others meaning?</FONT></DIV>
<DIV><FONT size=2 face=Verdana>Can anyone point me into the right direction?</FONT> </DIV>
<DIV> </DIV>
<DIV><FONT size=2 face=Verdana>Best wishes</FONT></DIV></DIV>
<DIV> </DIV>
<DIV id=INCREDISIGNATUREID ondrag="return false;"><SPAN style="FONT-FAMILY: Verdana; FONT-SIZE: 10pt"><FONT color=#000000><FONT face=Arial></FONT><BR>Wei FANG<BR>Graduate student in Chemical Engineering<BR>State Key Laboratory of Materials-oriented Chemical Engineering<BR><?xml:namespace prefix = st1 ns = "urn:schemas-microsoft-com:office:smarttags" /><st1:place w:st="on"><st1:PlaceType w:st="on">College</st1:PlaceType> of <st1:PlaceName w:st="on">Chemistry</st1:PlaceName></st1:place> and Chemical Engineering<BR><st1:PlaceName w:st="on">Nanjing</st1:PlaceName> <st1:PlaceType w:st="on">University</st1:PlaceType> of Technology, 210009, <st1:place w:st="on"><st1:City w:st="on">Nanjing</st1:City>, <st1:State w:st="on">Jiangsu</st1:State>, <st1:country-region w:st="on">China</st1:country-region></st1:place><BR>*******************************************************<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN><FONT size=2> </FONT>
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<P style="MARGIN: 0in 0in 0pt" class=MsoNormal><FONT face=Verdana><SPAN style="FONT-FAMILY: Verdana; FONT-SIZE: 10pt"><FONT color=#000000>Email: </FONT><A href="mailto:fwshuchao111@h"><FONT color=#000000>fwshuchao111@</FONT></A>gmail.com<FONT color=#000000><BR>Office: Room A705, <st1:PlaceName w:st="on">Technical</st1:PlaceName> <st1:PlaceName w:st="on">Innovation</st1:PlaceName> <st1:PlaceType w:st="on">Building</st1:PlaceType>, <st1:Street w:st="on"><st1:address w:st="on">Xinmofan Road</st1:address></st1:Street> 5#, <st1:place w:st="on"><st1:City w:st="on">Nanjing</st1:City>, <st1:State w:st="on">Jiangsu</st1:State>, <st1:country-region w:st="on">China</st1:country-region></st1:place> </FONT></SPAN></FONT></P>
<P style="MARGIN: 0in 0in 0pt" class=MsoNormal><FONT face=Verdana><SPAN style="FONT-FAMILY: Verdana; FONT-SIZE: 10pt"><FONT color=#000000>*********************************************************************<o:p></o:p></FONT></SPAN></FONT></P></DIV></DIV></DIV></DIV></TD></TR>
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