[Pw_forum] Phonon calculations for functionalized frequencies.

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Wed May 18 12:29:14 CEST 2016

Dear Gangotri Dey

> "Error in routine phq_readin (1):
>      no elec. field with metals"

You are probably using occupations=smearing in your pw.x calculations.  
If I remember well, the ph.x code stops and complains because it is  
not able to perform IR and Raman calculations on what could be a  
"metal", even it is not necessarily a real metal. Use  
occupations=fixed, instead.

Quoting gangotri dey <holyriver6 at gmail.com>:

> Hello!
> I am trying to extract the IR and Raman frequencies  of my functionalized
> frequencies. I have successfully done my geometry relaxation. However, when
> I am doing the Phonon calculations it shows me this problem,
> "Error in routine phq_readin (1):
>      no elec. field with metals"
> I do not understand the reason for this problem. If anyone has some idea,
> it will be highly appreciated.
> *Thank you*
> *Gangotri Dey*

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