<DIV> Hello, everyone,<BR><BR>    I have a supercell of 14 atoms, 2 of which are a O2 molecule adsorbed on Pt(111) surface of 12 atoms.<BR>I want to calculate frequencies of adsorbed O2 molecule only, not those for substrate atoms.</DIV>
<DIV>My input file is displayed as follows: <BR> &INPUTPH<BR>                      outdir = '/home/olh/tmp/' ,<BR>                     recover = .false. ,<BR>                      prefix = 'O2-Pt111,<BR>                       ldisp = .false.,<BR>                       trans = .false.,<BR>                       epsil = .false.,<BR>                    amass(1) = 195.1,<BR>                    amass(2) = 16.0,<BR>                    amass(3) = 16.0,<BR>                        elph = .false.,<BR>                      lraman = .false.,<BR>                        elop = .false.,<BR>                        fpol = .false. ,<BR>                    nat_todo = 3 ,<BR>                      tr2_ph = 1.d-6 ,<BR>                      fildyn = 'O2-Pt111.dynG' ,<BR> /<BR>0.0 0.0 0.0<BR>13 14</DIV>
<DIV><BR>unfortunately,when running, error occurred:</DIV>
<DIV> </DIV>
<DIV>    negative rho (up, down):  0.249E-05 0.251E-05</DIV>
<DIV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>     from phq_readin : error #         1<BR>     reading atoms<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV>     stopping ...<BR>p0_22191:  p4_error: : 0<BR><BR>How can I do this?<BR><BR>My sincere thanks in advance.<BR></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><BR>--<BR>
<DIV>
<DIV><FONT face="Arial" size="3">======================================</FONT></DIV>
<DIV><FONT face="Arial" size="3">Lihui Ou</FONT></DIV>
<DIV><FONT face="Arial" size="3">PH.D Candidate in Electrochemistry                      </FONT></DIV>
<DIV><FONT face="Arial" size="3">College of Chemistry and Molecular Science            </FONT></DIV>
<DIV><FONT face="Arial" size="3">Wuhan University,<EM>430072</EM>,Hubei Province,China </FONT></DIV>
<DIV><EM><FONT face="Arial" size="3">E-mail:</FONT><A href="mailto:oulihui666@126.com" target="_blank"><FONT face="Arial" size="3">oulihui666@126.com</FONT></A></EM></DIV>
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