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. HTH Giuseppe Quoting gangotri dey <holyriv...@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* -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum