[Pw_forum] Frequency of O2 molecule

[oulihui666]

 Hello, everyone,

    I have a supercell of 14 atoms, 2 of which are a O2 molecule adsorbed on Pt(111) surface of 12 atoms.
I want to calculate frequencies of adsorbed O2 molecule only, not those for substrate atoms.
My input file is displayed as follows: 
 &INPUTPH
                      outdir = '/home/olh/tmp/' ,
                     recover = .false. ,
                      prefix = 'O2-Pt111,
                       ldisp = .false.,
                       trans = .false.,
                       epsil = .false.,
                    amass(1) = 195.1,
                    amass(2) = 16.0,
                    amass(3) = 16.0,
                        elph = .false.,
                      lraman = .false.,
                        elop = .false.,
                        fpol = .false. ,
                    nat_todo = 3 ,
                      tr2_ph = 1.d-6 ,
                      fildyn = 'O2-Pt111.dynG' ,
 /
0.0 0.0 0.0
13 14

unfortunately,when running, error occurred:
 
    negative rho (up, down):  0.249E-05 0.251E-05
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_readin : error #         1
     reading atoms
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
p0_22191:  p4_error: : 0

How can I do this?

My sincere thanks in advance.

 
 

--

======================================
Lihui Ou
PH.D Candidate in Electrochemistry                      
College of Chemistry and Molecular Science            
Wuhan University,430072,Hubei Province,China 
E-mail:oulihui666 at 126.com
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