From balabi at qq.com Fri Sep 29 09:07:58 2017 From: balabi at qq.com (balabi) Date: Fri, 29 Sep 2017 15:07:58 +0800 Subject: [Wannier] Why interpolation of bands on equivalent k path gives different result? Message-ID: <7E6E7223-C634-45BA-B360-C603B16D526C@qq.com>+6D433A6B580DC4B5 An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Fri Sep 29 09:41:32 2017 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Fri, 29 Sep 2017 09:41:32 +0200 Subject: [Wannier] Why interpolation of bands on equivalent k path gives different result? In-Reply-To: <7E6E7223-C634-45BA-B360-C603B16D526C@qq.com> References: <7E6E7223-C634-45BA-B360-C603B16D526C@qq.com> Message-ID: Hi, did you try setting use_ws_distance = True in the input file? The documentation/explanation is at page 89 (chapter 9) of the Wannier90 user guide (user guide of version 2.1.0): http://www.wannier.org/doc/user_guide.pdf Giovanni -- Giovanni Pizzi Theory and Simulation of Materials and?MARVEL, EPFL http://people.epfl.ch/giovanni.pizzi http://nccr-marvel.ch/en/people/profile/giovanni-pizzi On 09/29/2017 09:07 AM, balabi wrote: > Dear developers, > ? ? I am using wannier90 2.1.0 , and testing example03 on silicon with > projection of sp3 > ? ? First I run > ? ? wannier90.x silicon > ? ? then I restart bands_plot on two equivalent path: > > 1. > begin kpoint_path > L 0.50000 ?0.50000 0.5000 G 0.00000 ?0.00000 0.0000 > G 0.00000 ?0.00000 0.0000 X 0.50000 ?0.00000 0.5000 > end kpoint_path > this path is the same as the example file, but only contains L G X point > and this is the interpolated band structure : > https://pasteboard.co/GMzAHhS.png > This is almost the same is the tutorial > > 2. > Begin ?Kpoint_Path > L ?0 ?0.5 ?0 ? ?gG ?0 ?0 ?0 > gG ?0 ?0 ?0 ? ? X ?0 ?0.5 ?0.5 > End ?Kpoint_Path > this path should be exactly equivalent to previous path. > But the interpolated band structure is surprisely different from > previous case: https://pasteboard.co/GMzDTLT.png > Note the circled part is quite different. > > What is wrong? > > best regards > balabi > Nanjing University, China > > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: