From quevedin at gmail.com Wed Feb 4 00:34:58 2009 From: quevedin at gmail.com (Lucas Fernandez Seivane) Date: Wed, 4 Feb 2009 00:34:58 +0100 Subject: [Wannier] Apologies In-Reply-To: <2ebe300a0902031530p3431e9acufec7c1cdb3a72183@mail.gmail.com> References: <2ebe300a0902031530p3431e9acufec7c1cdb3a72183@mail.gmail.com> Message-ID: <2ebe300a0902031534m6d196fc0oc9d23be4e7b6aa2a@mail.gmail.com> Hi to everybody in the list(s) Due to an error, a message from my account was sent to all my contacts regarding an invitation to join a social network called bebo, and may have arrived to the list. Please ignore it. Apologies for the inconvenience, and keep the good work Lucas From nazari at iasbs.ac.ir Thu Feb 12 20:55:22 2009 From: nazari at iasbs.ac.ir (nazari at iasbs.ac.ir) Date: Thu, 12 Feb 2009 19:55:22 -0000 (UTC) Subject: [Wannier] distentangle process Message-ID: <59119.213.176.122.30.1234468522.squirrel@mail.iasbs.ac.ir> Dear all, would you please let me know what does the following message mean in distentangle process? ../../script/libtest.sh: line 93: 6376 Segmentation fault $PARA_PREFIX $EXEC$PARA_POSTFIX -input $INPUT > $OUTPUT problems found regards Fariba Nazari IASBS From yunpwang at aphy.iphy.ac.cn Sun Feb 15 05:38:40 2009 From: yunpwang at aphy.iphy.ac.cn (=?gb2312?B?zfXUxsX0?=) Date: Sun, 15 Feb 2009 12:38:40 +0800 Subject: [Wannier] transport in wannier90 References: Message-ID: <200902151238399586777@aphy.iphy.ac.cn> Dear all: I want to use wannier90 to calculate transport. In user_guide, I find _htLC.dat, _htCR.dat ets. are essential to calculate transport. But how can I generate them? Is there any utility in wannier90 help me to generate them, or should I edit them by hand? thanks a lot! ypwang 2009-02-15 M02 Group State Key Laboratory of Magnetism Institute of Physics Chinese Academy of Sciences P.O.Box 603, Beijing 100080, P. R. China Tel: +86-10-82648063 Fax: +86-10-82649485 Email: yunpwang at aphy.iphy.ac.cn ???? wannier-request at quantum-espresso.org ????? 2009-02-13 15:27:10 ???? wannier at quantum-espresso.org ??? ??? Wannier Digest, Vol 19, Issue 2 Send Wannier mailing list submissions to wannier at quantum-espresso.org To subscribe or unsubscribe via the World Wide Web, visit http://www.democritos.it/mailman/listinfo/wannier or, via email, send a message with subject or body 'help' to wannier-request at quantum-espresso.org You can reach the person managing the list at wannier-owner at quantum-espresso.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Wannier digest..." Today's Topics: 1. distentangle process (nazari at iasbs.ac.ir) ---------------------------------------------------------------------- Message: 1 Date: Thu, 12 Feb 2009 19:55:22 -0000 (UTC) From: nazari at iasbs.ac.ir Subject: [Wannier] distentangle process To: wannier at quantum-espresso.org Message-ID: <59119.213.176.122.30.1234468522.squirrel at mail.iasbs.ac.ir> Content-Type: text/plain;charset=utf-8 Dear all, would you please let me know what does the following message mean in distentangle process? ../../script/libtest.sh: line 93: 6376 Segmentation fault $PARA_PREFIX $EXEC$PARA_POSTFIX -input $INPUT > $OUTPUT problems found regards Fariba Nazari IASBS ------------------------------ _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://www.democritos.it/mailman/listinfo/wannier End of Wannier Digest, Vol 19, Issue 2 ************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: From poilvert at mit.edu Sun Feb 15 17:02:09 2009 From: poilvert at mit.edu (nicolas poilvert) Date: Sun, 15 Feb 2009 11:02:09 -0500 Subject: [Wannier] transport in wannier90 In-Reply-To: <200902151238399586777@aphy.iphy.ac.cn> References: <200902151238399586777@aphy.iphy.ac.cn> Message-ID: <66bc743b0902150802l469268bat311829b943ab12cf@mail.gmail.com> Dear Y.P. Wang, The Wannier code as it stands right now is capable of computing "bulk" Quantum Conductance automatically. "bulk" means that your system must be periodic (like a pristine carbon nanotube or a pristine nanowire for example). As for a "Lead Conductor Lead" calculation (denoted 'lcr' in the Wannier input file) you need to give 5 matrices to the code in order to compute the Quantum Conductance. The five matrices are : H_L that you should call _htL.dat, where seedname is the same as your master .win file. This matrix should correspond to the left semi-infinte lead. H_LC you should call it _htLC.dat. This matrix should correspond to the Left Lead - Conductor coupling matrix. H_C you should call it _htC.dat. This is the matrix corresponding to the Conductor region or "central part" of your system (which probably contains the defect) H_CR you should call it _htCR.dat. This matrix corresponds to the Conductor - Right Lead coupling matrix H_R you should call it _htR.dat. This corresponds to the Right Lead matrix. You should look at the Wannier user guide to find the format of those files. Those are basically Hamiltonian matrices expressed in the Wannier basis of the corresponding piece of your system (Left Lead, Conductor, Right Lead). Also you should know that the next release of the Wannier90 code should have this 'lcr' type of calculations *completely automated* such that the code will directly compute the Quantum Conductance automatically. So you will not have to do anything, just like in the 'bulk' case! Cheers, Nicolas Poilvert -- POILVERT Nicolas PhD candidate, Dpt of Materials Science and Engineering Massachusetts Institute of Technology 77, massachusetts avenue Cambridge, MA 02139 USA work: (617) 452-4212 nicolas.poilvert at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: