From autieri at sa.infn.it Thu May 26 21:33:36 2011 From: autieri at sa.infn.it (Carmine Autieri) Date: Thu, 26 May 2011 21:33:36 +0200 (CEST) Subject: [Wannier] Calculation of hopping In-Reply-To: Message-ID: Dear Wannier user, I have a simple question. How is done the calculation of the Wannier function? I done in the real space or by interpolating the band structure in the k-space? Thank you very much Carmine From kiprono.kiptiemoi at polito.it Fri May 27 12:18:20 2011 From: kiprono.kiptiemoi at polito.it (KORIR KIPRONOH) Date: Fri, 27 May 2011 12:18:20 +0200 Subject: [Wannier] generating wannier centers using midpoint.x Message-ID: Hi everyone, I'm a newbie in wanT, and i want to generate wannier center but i'm not getting a clear way from the manual nor doc in the want directory. Can somebody tell me how to create an input file to do this. Thanks in advance ........ Korir Kiprono PhD student Polythenic university of Turin, From a.mostofi at imperial.ac.uk Fri May 27 17:32:53 2011 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Fri, 27 May 2011 16:32:53 +0100 Subject: [Wannier] generating wannier centers using midpoint.x In-Reply-To: References: Message-ID: <4DDFC425.5070704@imperial.ac.uk> An HTML attachment was scrubbed... URL: From deyulu at yahoo.com Fri May 27 22:11:40 2011 From: deyulu at yahoo.com (Deyu Lu) Date: Fri, 27 May 2011 13:11:40 -0700 (PDT) Subject: [Wannier] question on u_matrix Message-ID: <315537.15685.qm@web125504.mail.ne1.yahoo.com> Dear Wannier90 developers: I have a question about some basics of using wannier function. My current goal is to read the unitary transformation matrix U from wannier 90 and to interface it with Quantum Espresso to achieve some new functionality. Take silane for example, which is the example07 in the tutorial. Since I didn't find the final result of the U matrix in the main output file, I wrote a short code based on param_read_chkpt to read u_matrix from the check point file. The results are listed at the end. In order to check if this is correct, I stored the wavefunc from pwscf with pp.x (plot_num= 7, kpoint=1, kband = 1, lsign = .true.). To my understanding the wannier functions can be reproduced from mixing those wavefunc with u_matrix. However, the xsf file generated this way (using pp.x, e.g., weight(1) = 500, weight(2) = -474.3, weight(3) = -304.5, weight(4) = -657.5) doesn't look like the wannier function obtained directly from wannier 90. Did I miss something? BTW, it there any way to access the archive, as http://www.democritos.it/mailman/listinfo/wannier doesn't respond. Thanks Deyu Lu ************************************************ Deyu Lu Assistant Physicist, Theory & Computation Group the Center for Functional Nanomaterials Rm 1002, Building 735, Brookhaven National Lab Upton, NY, 11973 webpage: http://www.bnl.gov/cfn/people/?id=24608 ************************************************ output U matrix 1 1 1 0.5000E+00 0.0000E+00 2 1 1 -0.4743E+00 0.0000E+00 3 1 1 -0.3045E+00 0.0000E+00 4 1 1 -0.6575E+00 0.0000E+00 1 2 1 0.5000E+00 0.0000E+00 2 2 1 -0.1953E+00 0.0000E+00 3 2 1 -0.4353E+00 0.0000E+00 4 2 1 0.7227E+00 0.0000E+00 1 3 1 0.5000E+00 0.0000E+00 2 3 1 0.8411E+00 0.0000E+00 3 3 1 -0.1012E+00 0.0000E+00 4 3 1 -0.1796E+00 0.0000E+00 1 4 1 0.5000E+00 0.0000E+00 2 4 1 -0.1716E+00 0.0000E+00 3 4 1 0.8411E+00 0.0000E+00 4 4 1 0.1144E+00 0.0000E+00 From a.mostofi at imperial.ac.uk Sat May 28 15:16:19 2011 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Sat, 28 May 2011 14:16:19 +0100 Subject: [Wannier] question on u_matrix In-Reply-To: <315537.15685.qm@web125504.mail.ne1.yahoo.com> References: <315537.15685.qm@web125504.mail.ne1.yahoo.com> Message-ID: <4DE0F5A3.4030500@imperial.ac.uk> An HTML attachment was scrubbed... URL: From deyulu at yahoo.com Tue May 31 22:26:34 2011 From: deyulu at yahoo.com (Deyu Lu) Date: Tue, 31 May 2011 13:26:34 -0700 (PDT) Subject: [Wannier] question on u_matrix In-Reply-To: <4DE0F5A3.4030500@imperial.ac.uk> Message-ID: <523299.24749.qm@web125504.mail.ne1.yahoo.com> Thank you, Arash. You are right about the pp.x with plot_num=7. Although it keeps the phase for gamma only calculation, the output is the squared modulus. After generating the output for wavefunc by modifying local_dos.f90, I was able to plot the wannier function in this alternative way. The only difference is an overall factor, as compared to the data generated directly from wannier90, which equals to the sqrt of the cell volume. Deyu --- On Sat, 5/28/11, Arash Mostofi wrote: From: Arash Mostofi Subject: Re: [Wannier] question on u_matrix To: "Deyu Lu" Cc: "wannier at quantum-espresso.org" Date: Saturday, May 28, 2011, 9:16 AM Dear Deyu Lu, If I'm not mistaken, in Quantum-Espresso, pp.x with plot_num=7 gives you the squared modulus |\psi_{nk}|^2 of a particular wavefunction, not the wavefunction itself, so I'm not surprised your approach does not work. Best wishes, Arash -- Dr Arash A Mostofi Senior 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 On 27/05/2011 21:11, Deyu Lu wrote: Dear Wannier90 developers: I have a question about some basics of using wannier function. My current goal is to read the unitary transformation matrix U from wannier 90 and to interface it with Quantum Espresso to achieve some new functionality. Take silane for example, which is the example07 in the tutorial. Since I didn't find the final result of the U matrix in the main output file, I wrote a short code based on param_read_chkpt to read u_matrix from the check point file. The results are listed at the end. In order to check if this is correct, I stored the wavefunc from pwscf with pp.x (plot_num= 7, kpoint=1, kband = 1, lsign = .true.). To my understanding the wannier functions can be reproduced from mixing those wavefunc with u_matrix. However, the xsf file generated this way (using pp.x, e.g., weight(1) = 500, weight(2) = -474.3, weight(3) = -304.5, weight(4) = -657.5) doesn't look like the wannier function obtained directly from wannier 90. Did I miss something? BTW, it there any way to access the archive, as http://www.democritos.it/mailman/listinfo/wannier doesn't respond. Thanks Deyu Lu ************************************************ Deyu Lu Assistant Physicist, Theory & Computation Group the Center for Functional Nanomaterials Rm 1002, Building 735, Brookhaven National Lab Upton, NY, 11973 webpage: http://www.bnl.gov/cfn/people/?id=24608 ************************************************ output U matrix 1 1 1 0.5000E+00 0.0000E+00 2 1 1 -0.4743E+00 0.0000E+00 3 1 1 -0.3045E+00 0.0000E+00 4 1 1 -0.6575E+00 0.0000E+00 1 2 1 0.5000E+00 0.0000E+00 2 2 1 -0.1953E+00 0.0000E+00 3 2 1 -0.4353E+00 0.0000E+00 4 2 1 0.7227E+00 0.0000E+00 1 3 1 0.5000E+00 0.0000E+00 2 3 1 0.8411E+00 0.0000E+00 3 3 1 -0.1012E+00 0.0000E+00 4 3 1 -0.1796E+00 0.0000E+00 1 4 1 0.5000E+00 0.0000E+00 2 4 1 -0.1716E+00 0.0000E+00 3 4 1 0.8411E+00 0.0000E+00 4 4 1 0.1144E+00 0.0000E+00 _______________________________________________ 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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