[Pw_forum] Phonon frequency calculation

[Ngoc Linh Nguyen]

Weyl Fang wrote:
> Dear all,
>  
> 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.
> 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?
>
No, ph.x works well with GGA.
You should drop out two input parameters : "elop" and "lraman"
or put them = .false.

Hope this help,

Linh


> Can anyone point me into the right direction? 
>  
> Best wishes
>  
>
> Wei FANG
> Graduate student in Chemical Engineering
> State Key Laboratory of Materials-oriented Chemical Engineering
> College of Chemistry and Chemical Engineering
> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
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