[Wannier] Initial guesses in projection block of .win file to generate Maximally localized wannier functions(MLWF)?

Soumyadeep soumyadeep at rrcat.gov.in
Wed Mar 6 14:52:39 CET 2019

Dear Lorenzo,

     Thanks for the information. Are you trying to say that mostly dense 
states near Fermi level can be used as initial guess?

     Can you tell me that whhich parameters in *.wout file ensure that 
generated wannier functions are maximally localized?

with 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 04-03-2019 22:31, Lorenzo Paulatto wrote:
>>     Is there any thumb rule to take initial guesses for defining 
>> projection block of wannier-90 input file which generates MLWF's? How 
>> could I ensure that generated WF's are maximally localized from *.wout 
>> file?
> Dear Soumyadeep,
> you can have a decent idea by doing a projected wavefunctions analysis
> (if you are using Quantum-ESPRESSO with projwfc.x), i.e. plotting the
> density of states projected on the atomic orbitals. This takes time
> and a bit of patience, but it will help you understand the system
> you're studying much better.
> I'm quite sure that other ab-initio softwares have similar tools
> hope this helps


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