From za.torbatian at yahoo.com Sat Aug 1 11:30:58 2009 From: za.torbatian at yahoo.com (zahra torbatian) Date: Sat, 1 Aug 2009 02:30:58 -0700 (PDT) Subject: [Wannier] pseudopotential Message-ID: <109611.48792.qm@web46411.mail.sp1.yahoo.com> Dear all, We would want to calculate a quantity for Iron . In our study we need its norm - conserving pseudopotentials (PBE) which include spin - orbit effects but unfortunatly we couldn't find that . We would appreciate if somebody send it to us. Best regards -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Sun Aug 2 19:22:13 2009 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Sun, 2 Aug 2009 18:22:13 +0100 Subject: [Wannier] pseudopotential In-Reply-To: <109611.48792.qm@web46411.mail.sp1.yahoo.com> References: <109611.48792.qm@web46411.mail.sp1.yahoo.com> Message-ID: <448CD38B-42D9-47A1-A420-FF698FD1DA5E@materials.ox.ac.uk> On 1 Aug 2009, at 10:30, zahra torbatian wrote: > Dear all, > > We would want to calculate a quantity for Iron . In our study we > need its norm - conserving pseudopotentials (PBE) which include spin > - orbit effects but unfortunatly we couldn't find that . We would > appreciate if somebody send it to us. Zahra, As you don't tell us what you need to the pseudopotential for, it is hard to give a good answer. However, making a guess, I'd say that you're trying to reproduce some of the work we did in the last few years in connection with wannier functions / interpolation for bcc iron. In this case you can find the corresponding pseudopotential in the wannier90 v1.1 distribution as ./pseudo/Fe.jry.pbe.UPF - this is used in connection with example09. [note that example09 is an scalar-relativistic calculation on bcc iron. However, the pseudopotential does include the spin-orbit splitting - if pwscf is set to do a calculation without spin-orbit, and one of the pseudopotentials includes spin-orbit, then pwscf will simply take the appropriate j-average] Please note that this is not a well tested pseudopotential. It was created specifically to reproduce the all-electron (LAPW) bandstructure of bcc iron. The fermi surface has some fine features which required a very hard pseudopotential to reproduce (specifically the cut-off radius for the d channel is very small) - so it needs a large planewave cut-off. I have no idea how transferable this pseudopotential is. As an example: this pseudopotential puts the 3s and 3p states in the core but for accurate results on organic iron complexes you may well need these states as valence. Yours Jonathan -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 283225 http://users.ox.ac.uk/~oums0549/ From mrasolian at gmail.com Mon Aug 17 17:01:28 2009 From: mrasolian at gmail.com (Mohammad R. Rasoulian) Date: Mon, 17 Aug 2009 18:31:28 +0330 Subject: [Wannier] center of trial wannier function Message-ID: Dear all How wannier90 compute the calculation about center of trial wannier function? please guide me or send for me the address of the benefit paper in this . thanks. -- -- ====================================== Mohammad Reza Rasoulian Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 ------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Mon Aug 17 23:42:41 2009 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Mon, 17 Aug 2009 22:42:41 +0100 Subject: [Wannier] center of trial wannier function In-Reply-To: References: Message-ID: <4A89CED1.7030606@imperial.ac.uk> Dear Mohammad, I'm sorry but I don't quite understand your question. Could you please try to explain again what it is that you would like to know? Best wishes, Arash :------------------------------------------------------------: : Dr. Arash A. Mostofi :: a.mostofi at imperial.ac.uk : : Lecturer and RCUK Fellow :: : : Depts. of Materials & Physics :: : : Imperial College London :: T +44 (0)207 594 8154 : : London SW7 2AZ, United Kingdom :: F +44 (0)207 594 6757 : :------- http://www.cmth.ph.ic.ac.uk/people/a.mostofi -------: Mohammad R. Rasoulian wrote: > > Dear all > > How wannier90 compute the calculation about center of trial wannier > function? > please guide me or send for me the address of the benefit paper in this . > > thanks. > -- > -- > ====================================== > Mohammad Reza Rasoulian > Computational Condensed Matter Research Lab > Physics Department, Isfahan University of Technology, Iran > > Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 > ------------------------------ > From mrasolian at gmail.com Tue Aug 18 12:25:22 2009 From: mrasolian at gmail.com (Mohammad R. Rasoulian) Date: Tue, 18 Aug 2009 13:55:22 +0330 Subject: [Wannier] center of trial wannier function Message-ID: Dear Arash in our interface code between Wien2k and Wannier90 in calculation of Amn matrix we have a problem. the center of trial wannier function is important in swift of calculation and final result. we don't know how can we exert the position of trial wannier functions centers role in Amn matrix calculation ? we read "Maximally Localized Wannier Functions within the FLAPW formalism" paper but it is only for atom center trial function type . How we can change the centers to position except the centers of atom. we think it's possible for compute the other type with linear combination of atom center trial functions . but it's hard to definite the center every where on the bond. and we want know how exert your code the position of the trial wannier function for calculate the Amn matrix? Thank you very much in advance. With kind regards. Mohammad. -- -- ====================================== Mohammad Reza Rasoulian Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 ------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: From marzari at MIT.EDU Tue Aug 18 15:45:15 2009 From: marzari at MIT.EDU (Nicola Marzari) Date: Tue, 18 Aug 2009 09:45:15 -0400 Subject: [Wannier] center of trial wannier function In-Reply-To: References: Message-ID: <4A8AB06B.8070600@mit.edu> Mohammad R. Rasoulian wrote: > Dear Arash > in our interface code between Wien2k and Wannier90 in calculation > of Amn matrix we have a problem. > the center of trial wannier function is important in swift of > calculation and final result. > we don't know how can we exert the position of trial wannier functions > centers role in Amn matrix calculation ? > we read "Maximally Localized Wannier Functions within the FLAPW > formalism" paper but it is only for atom center trial function type . > How we can change the centers to position except the centers of atom. > we think it's possible for compute the other type with linear > combination of atom center trial functions . but it's hard to > definite the center every where on the bond. > and we want know how exert your code the position of the trial > wannier function for calculate the Amn matrix? > > Thank you very much in advance. > With kind regards. > Mohammad. Dear Mohammed, not sure I understood better your question. I suppose the issue is that in FLAPW it is easy for you to calculate scalar products between Bloch orbitals and atom centered trial functions, to construct Amn, and you want to know how to deal with the case of trial functions that shoudl sit on bonds. Is this the case ? If it is, then you need to think at how a linear combination of atom centered functions would give you the right shape and center. In silicon, e.g., you would want 4 trial wave function centered on the bonds. How to achive that ? Well, there are 4 linear combination of the s and p_x/p_y/p_z orbitals that give you sp3 hybrids - so you have an alphabet of 4 sp3 hybrids on each silicon atom. Call sp3_1 the one that sits on the atom at the origin, and points along 111, and sp3_2 the one that stis on the atom in 1/4 1/4 1/4, and points along -1 -1 -1 ; then the sum of those two (normalized by sqrt(2)) gives you a trial wfc centered in the middle of the bonds. Hope this helps, nicola -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu From mrasolian at gmail.com Mon Aug 24 16:08:34 2009 From: mrasolian at gmail.com (Mohammad R. Rasoulian) Date: Mon, 24 Aug 2009 18:38:34 +0430 Subject: [Wannier] center of wannier Message-ID: Dear Nicola, my trial wave is gn(X)=sigma L (Cn,L*Ul(r)YL(r)) that r=X-t is the position relative to the center of the atom L=(l,lz) and Cn,L control the angular distribution of gn(X) and type of the orbital for example s or sp3 or ... . Ul(r) is radial part of wave function.this is for atom center trial Wannier function . for where the center of trial Wannier function do not coincide with the center of atom gn(X) should be constructed as a linear combination of two localized orbital . but for example for diamond that has fcc structure and two atom in basis . the Ul(r) for atoms in (0,0,0) and in (0.5,0.5,0) and in (0,0.5,0.5) are similar so for similar orbitals the gn(X)s are not different . therefor the linear combination of gn(X) for each of that atom are one result . in fact it is not different which of them we should apply for center ? and it shows that we can't define the center of trial wannier function exactly? and for definite center we can't apply the role of the center. Am i right? How we can calculate gn(X) for bond center type exactly ? or how we can highlight the position of center? or what is the way that each atom give us the different center exactly? thank you best regard. Mohammad. -- -- ====================================== Mohammad Reza Rasoulian Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 ------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: From marzari at MIT.EDU Mon Aug 24 23:20:42 2009 From: marzari at MIT.EDU (Nicola Marzari) Date: Mon, 24 Aug 2009 17:20:42 -0400 Subject: [Wannier] center of wannier In-Reply-To: References: Message-ID: <4A93042A.7010105@mit.edu> Mohammad R. Rasoulian wrote: > > Dear Nicola, > my trial wave is gn(X)=sigma L (Cn,L*Ul(r)YL(r)) > that r=X-t is the position relative to the center of the atom L=(l,lz) > and Cn,L control the angular distribution of gn(X) and type of the > orbital for example s or sp3 or ... . > Ul(r) is radial part of wave function.this is for atom center trial > Wannier function . > for where the center of trial Wannier function do not coincide with > the center of atom gn(X) should be constructed as a linear > combination of two localized orbital . > but for example for diamond that has fcc structure and two atom in basis . > the Ul(r) for atoms in (0,0,0) and in (0.5,0.5,0) and in (0,0.5,0.5) > are similar so for similar orbitals the gn(X)s are not different . > therefor the linear combination of gn(X) for each of that atom are one > result . in fact it is not different which of them we should apply for > center ? and it shows that we can't define the center of trial wannier > function exactly? and for definite center we can't apply the role of > the center. > Am i right? > How we can calculate gn(X) for bond center type exactly ? or how we > can highlight the position of center? or what is the way that each > atom give us the different center exactly? Dear Mohammed, suppose you put a "spherical" gaussian in 0,0,0 (U is gaussian, and C is constant), and one in 0.25, 0.25, 0.25 (the second atom in the basis). We'll call these, for futrher reference, g_a and g_b. If you choose as a linear of these two their sum (normalized) you will have a center in 0.125, 0.125, 0.125. Admittedly, I'm not sure I understood your questions very well, in particular from "threfor the linear combination of gn(X)..." onwards. Still, the most important point for you to consider/think is this: you need the projection of Bloch orbitals onto trial functions that might have centers not on atoms. You can only calculate projections of Bloch orbitals onto trial functions that are atom centered. Linear combinations of trial functions are *not* atom centered, and scalar products are linear operators, so the linear combination of the scalar products that you are able to calculate wiill give you the scalar product with a bond-centered trial function. In the language above, you know how to calculate , and , so the semisum of these two, divided by sqrt(2), is something you know how to calculated, and it gives you ; note that g_a+g_b is a bond-centered trial function. Make sure you go over this carefully ! Best luck, nicola --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu