From gianluca.giovannetti at gmail.com Thu Jun 17 06:11:31 2010 From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti) Date: Thu, 17 Jun 2010 06:11:31 +0200 Subject: [Wannier] wannier90 within LDA+U Message-ID: Dear All, i have a simple question about results i can get from Wannier90. suppose i perform LDA, PBE calculations with PW and then i combine the output of PW with Wannier90 i can get in the file "..."_hr.dat all the informations regarding hopping parameters and on-site energy of a set of bands. is this the same when i i perform LDA+U, PBE+U calculations with PW and then i combine the output of PW with Wannier90? by this i mean: can i get all the informations regarding hopping parameters and on-site energy of a set of bands within LDA+U? i think this is not possible but i would appreciate if someone can confirm this statement. i thank you in advance. Gianluca Giovannetti -------------- next part -------------- An HTML attachment was scrubbed... URL: From gianluca.giovannetti at gmail.com Fri Jun 18 08:45:00 2010 From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti) Date: Fri, 18 Jun 2010 08:45:00 +0200 Subject: [Wannier] spread WFs to locate localized and delocalized states Message-ID: Dear All, i have a question. I performed spin-polarized calculations with PW and then Wannier90 for a system including Fe sites. They are fine and convergence is good. Looking at the bands close to Fermi level there are d states coming from Fe. So i project the Hlda into Wannier states with d character (i also included more states but things don`t change). In the "file".wout i can grep the spread of Wannier functions (WFs) and this is what i get: WF centre and spread 1 ( 0.000000, 2.668451, 0.000000 ) 0.87609658 WF centre and spread 2 ( 0.000000, 2.668451, 0.000000 ) 1.14524506 WF centre and spread 3 ( 0.000000, 2.668451, 0.000000 ) 1.08451112 WF centre and spread 4 ( 0.000000, 2.668451, 0.000000 ) 0.89621460 WF centre and spread 5 ( 0.000000, 2.668451, 0.000000 ) 1.07608158 WF centre and spread 6 ( 5.336902, 0.000000, 0.000000 ) 0.56879195 WF centre and spread 7 ( 5.336902, 0.000000, 0.000000 ) 0.68008849 WF centre and spread 8 ( 5.336902, 0.000000, 0.000000 ) 0.68984086 WF centre and spread 9 ( 5.336902, 0.000000, 0.000000 ) 0.59443634 WF centre and spread 10 ( 5.336902, 0.000000, 0.000000 ) 0.66826689 >From 1 to 5 there are WFs of minority component while from 6 to 10 there are WFs of majority component. Can i say that minority component is more delocazied (for WFs 2,3,5) respect to other WFs 6-10, 1,4? There is a physical meaning i can associate to the value of spread to understand if Wannier states are more metallic or insulating? In my head i have majority component "close" to be more insulating and other states "close" to be more metallic. I`m not sure however about it. Is this true? Is this a correct statement? Can you suggest some references to look at this point? I thank you in advance. cheers, Gianluca Giovannetti -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Fri Jun 18 08:59:28 2010 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Fri, 18 Jun 2010 07:59:28 +0100 Subject: [Wannier] wannier90 within LDA+U In-Reply-To: References: Message-ID: <4C1B1950.8000004@imperial.ac.uk> An HTML attachment was scrubbed... URL: From gianluca.giovannetti at gmail.com Fri Jun 18 09:53:06 2010 From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti) Date: Fri, 18 Jun 2010 09:53:06 +0200 Subject: [Wannier] wannier90 within LDA+U In-Reply-To: <4C1B1950.8000004@imperial.ac.uk> References: <4C1B1950.8000004@imperial.ac.uk> Message-ID: Dear Arash, thank you for your explanation. cheers, Gianluca On Fri, Jun 18, 2010 at 8:59 AM, Arash Mostofi wrote: > Dear Gianluca, > > The answer to your question is yes. The important ingredients are the > wavefunctions used to generate the M and A matrices which are read by > Wannier90 and if they come from a DFT+U calculation, then it will be > reflected in the resulting Wannier functions and, hence, the Hamiltonian > matrix in the Wannier function basis. > > Best wishes, > > Arash > > -- > Dr Arash A Mostofi > Lecturer and RCUK Fellow > Depts of Materials & Physics > Imperial College London > London SW7 2AZ, United Kingdom > > T +44 (0)207 594 8154 > F +44 (0)207 594 6757 > E a.mostofi at imperial.ac.uk > W http://www.cmth.ph.ic.ac.uk/people/a.mostofi > > > > Gianluca Giovannetti wrote: > > Dear All, > > i have a simple question about results i can get from Wannier90. > > suppose i perform LDA, PBE calculations with PW and then i combine the > output of PW with Wannier90 i can get in the file "..."_hr.dat all the > informations regarding hopping parameters and on-site energy of a set of > bands. > > is this the same when i i perform LDA+U, PBE+U calculations with PW and > then i combine the output of PW with Wannier90? > by this i mean: can i get all the informations regarding hopping > parameters and on-site energy of a set of bands within LDA+U? > > i think this is not possible but i would appreciate if someone can confirm > this statement. > > i thank you in advance. > > Gianluca Giovannetti > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > -------------- next part -------------- An HTML attachment was scrubbed... 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