[Wannier] Rapid osacillations in Wannier interpolated Band Structure

Soumyadeep soumyadeep at rrcat.gov.in
Tue Mar 26 05:26:46 CET 2019

Dear Lorenzo,

    I have already set this flag to true. Actually the problem lies in 
choosing wrong frozen energy window. Now I corrected it and get reliable 

thanks and best regards

Soumyadeep Ghosh,
Senior Research Fellow,
Indus Synchrotrons Utilization Division,
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in

On 22-03-2019 15:52, Lorenzo Paulatto wrote:
>>     I find some rapid oscillations in Wannier interpolated band 
>> structure compare to DFT one. Which flag need to modify to get rid off 
>> such oscillations? This may be a very immature question but kindly 
>> help me.
> Hello Soumyadeep,
> assuming that everything else is correct, in particular functions
> spread completely minimized: if you're using version 2.1 of Wannier90,
> you may try to set use_ws_distance to true, which can improve the
> interpolation method and avoid this kind of oscillations. If you're
> using version 3, than this option is already active, and your only
> chance is to use a finer mesh of k-points for wannierisation.
> kind regards

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