From cerentayran at gmail.com Thu Nov 2 06:41:05 2017 From: cerentayran at gmail.com (Ceren Tayran) Date: Thu, 2 Nov 2017 08:41:05 +0300 Subject: [Wannier] transport with wannier (VASP) Message-ID: Dear All, I generated the .win file of Na chain. But I could not see the same results with wannier tutorials results. Please see the attached file. I wonder what would be reason for this discrepancy between my results and tutorial results. I use all the same condition. I suppose that reason comes from INCAR file. Bu I could not find reason. Please help for this case. Thanks Ceren -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Na-xmgr.jpg Type: image/jpeg Size: 18813 bytes Desc: not available URL: From abdul at mail.ustc.edu.cn Sat Nov 4 09:43:45 2017 From: abdul at mail.ustc.edu.cn (Abdul Jalil) Date: Sat, 4 Nov 2017 16:43:45 +0800 (GMT+08:00) Subject: [Wannier] [SPAM] Installation problem Message-ID: <1cbcdb83.52027.15f86333cf3.Coremail.abdul@mail.ustc.edu.cn> Dear wannier users I want to install wannier software i got this error while compilation,please guide, -- Best Regards Abdul Jalil PhD Student Department of Material Science & Engineering University of Science and Technology -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: desc Type: image/png Size: 89071 bytes Desc: desc URL: From paulatz at gmail.com Sat Nov 4 10:18:50 2017 From: paulatz at gmail.com (Lorenzo Paulatto) Date: Sat, 4 Nov 2017 10:18:50 +0100 Subject: [Wannier] [SPAM] Installation problem In-Reply-To: <1cbcdb83.52027.15f86333cf3.Coremail.abdul@mail.ustc.edu.cn> References: <1cbcdb83.52027.15f86333cf3.Coremail.abdul@mail.ustc.edu.cn> Message-ID: <55062707-707c-70fe-77ed-5f13a08bc57f@gmail.com> On 04/11/17 09:43, Abdul Jalil wrote: > > Dear wannier users > I want to install wannier software i got this error while > compilation,please guide, Dear Abdul, it looks like your installation of intel MPI is broken, or incomplete or not set-up correctly. Before you compile, be sure to have execute the compilervars scripts, as explained for example here: https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers You may also want to seek help with someone expert in compiling software that you may find at your institution. kind regards P.S. When sending a error message it is much better to copy the text instead of taking an screenshot image: The image takes more space, is not accessible by people with eyesight disabilities and cannot be searched for text. -- Lorenzo Paulatto - Paris From abdul at mail.ustc.edu.cn Sun Nov 5 14:11:35 2017 From: abdul at mail.ustc.edu.cn (Abdul Jalil) Date: Sun, 5 Nov 2017 21:11:35 +0800 (GMT+08:00) Subject: [Wannier] wannier installation Message-ID: <5ebaf5a4.53c5e.15f8c4ecd53.Coremail.abdul@mail.ustc.edu.cn> Dear wannier users How can I install wannier on ubuntu? -- Best Regards Abdul Jalil PhD Student Department of Material Science & Engineering University of Science and Technology -------------- next part -------------- An HTML attachment was scrubbed... URL: From paulatz at gmail.com Sun Nov 5 14:13:56 2017 From: paulatz at gmail.com (Lorenzo Paulatto) Date: Sun, 5 Nov 2017 14:13:56 +0100 Subject: [Wannier] wannier installation In-Reply-To: <5ebaf5a4.53c5e.15f8c4ecd53.Coremail.abdul@mail.ustc.edu.cn> References: <5ebaf5a4.53c5e.15f8c4ecd53.Coremail.abdul@mail.ustc.edu.cn> Message-ID: <6a36a133-f5ca-aba6-bdf8-f44a7fd6a90e@gmail.com> On 05/11/17 14:11, Abdul Jalil wrote: > Dear wannier users > How can I install wannier on ubuntu? Hello, did you receive my message from yesterday? It took me quite a bit of time to write it. kinds regards -- Lorenzo Paulatto - Paris From phamx494 at umn.edu Mon Nov 13 02:17:19 2017 From: phamx494 at umn.edu (Hung Pham) Date: Sun, 12 Nov 2017 19:17:19 -0600 Subject: [Wannier] Refs for constructing M and A matrices Message-ID: Hello, I am looking for a detailed reference (rather than PR B 1997 and PR B 2001) that shows how to construct the Mmnkb and Amnk matrices using the u_nk from an electronic structure code and ouput (l, mr, r, etc) of wannier_setup. I am working on making an interface between an electronic code and wannier90. I was trying to look at pw2wannier90 source code to learn from it but there are many variables and functions that belong to QE that I am not familiar with. So I need a practical reference. I appreciate any suggestion and help. Thank you in advance, Best wishes, Hung Pham -- Hung Q. Pham Gagliardi Group Office: Smith 101 Email: phamx494 at umn.edu Department of Chemistry University of Minnesota - Twin Cities, Minneapolis, MN 55455 -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Mon Nov 13 10:35:32 2017 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Mon, 13 Nov 2017 09:35:32 +0000 Subject: [Wannier] Refs for constructing M and A matrices In-Reply-To: References: Message-ID: On 13 Nov 2017, at 01:17, Hung Pham wrote: > I am looking for a detailed reference (rather than PR B 1997 and PR B 2001) that shows how to construct the Mmnkb and Amnk matrices using the u_nk from an electronic structure code and ouput (l, mr, r, etc) of wannier_setup. I am working on making an interface between an electronic code and wannier90. > > I was trying to look at pw2wannier90 source code to learn from it but there are many variables and functions that belong to QE that I am not familiar with. So I need a practical reference. The Wannier90 user guide is very clear on what the Mmn and Amn files should contain. What it cannot do is tell you how to compute these in your specific code - why? because every code is different. To make some general comments: The Amn is usually pretty simple - as most codes already have the ability to project onto local orbitals of some form (e.g. for population analysis) The Mmn is trickier as you require overlaps between wave functions at different k-points. This operation doesn?t usually appear as part of, say, calculation of the ground state energy. But if your code has routines to compute Berry Phase / polarisation then you will find these overlaps and can probably re-purpose the routines. If you tell us more about the code you are hoping to interface we might be able to make more specific suggestions. In any case the best people to ask for advice will be the developers of the code you are using. Jonathan -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ From rams.hcu at gmail.com Mon Nov 13 13:41:57 2017 From: rams.hcu at gmail.com (pachineela rambabu) Date: Mon, 13 Nov 2017 18:11:57 +0530 Subject: [Wannier] Error while running VASP 5.4.1 with wannier90-1.2 Message-ID: Hi, I am trying to run the bandstructure of Bi2Se3 with VASP5.4.1 compiled with wannier90-1.2. In INCAR file I added "LWANNIER90=.TRUE.. However I am getting the following error: KPOINTS: Kpoints for band structure interpolating k-points between supplied coordinates k-points in reciprocal lattice Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Your generating k-point grid is not commensurate to the symmetry | | of the lattice. This can cause slow convergence with respect | | to k-points for HF type calculations | | suggested SOLUTIONS: | | ) if not already the case, use automatic k-point generation | | ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) | | | ----------------------------------------------------------------------------- I am unable to find where the error is? Please address my problem. thanks, -- *P. Rambabu* PhD Scholor Physics, IIT Hyderabad Mobile: 9074508220. -------------- next part -------------- An HTML attachment was scrubbed... URL: From balabi at qq.com Fri Nov 17 08:15:46 2017 From: balabi at qq.com (balabi) Date: Fri, 17 Nov 2017 15:15:46 +0800 Subject: [Wannier] Why direct projection of wannier orbital has different shape on two equivalent atoms? Message-ID: <7A671C63-79E3-4272-84EF-BF8B272FE70E@qq.com>+B7747C951EB36AEF An HTML attachment was scrubbed... URL: From balabi at qq.com Wed Nov 29 11:42:03 2017 From: balabi at qq.com (balabi) Date: Wed, 29 Nov 2017 18:42:03 +0800 Subject: [Wannier] about restart problem of wannier90 Message-ID: +6A47A65F84895DB7 An HTML attachment was scrubbed... URL: