[Wien] Using the -in1ef switch for phonon calculations

puday at iitk.ac.in puday at iitk.ac.in
Tue Jan 4 12:03:14 CET 2011


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
>
>
>
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