[Wien] Using the -in1ef switch for phonon calculations

[Ghosh SUDDHASATTWA]

Please see the website by Prof. Parlinski on the phonon software

 

 

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From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
puday at iitk.ac.in
Sent: Tuesday, January 04, 2011 4:33 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Using the -in1ef switch for phonon calculations

 

Dear Suddhasattwa and WIEN2K users,
I have also started calculation using phonon with WIEN2K input files.Is
there any user guide manual for PHONON calculation?Because in the WIEN2K
manual the information about the phonon is very less.

Regards,
Uday
Dept.of Physics
IIT Kanpur


> Dear Dr.Blaha and Wien2k users,
>
> The case.in1 file for each structure generated in phonon calculations has
> a
> default linearization energy of 0.30. Can we use the -in1ef switch to
> avoid
> any warning messages
>
> So , can we put in the run_phonon script
>
> Run_lapw -I -i 200 -in1ef -cc 0.0001 -fc 0.1 -p
>
>
>
> Thanks
>
> Suddhasattwa
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>



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