From mshashi125 at gmail.com Mon Dec 18 20:12:16 2017 From: mshashi125 at gmail.com (shashi bhusan mishra) Date: Tue, 19 Dec 2017 00:42:16 +0530 Subject: [Wannier] Error in routine pw2wannier90 (64): Message-ID: Dear Wannier experts, I am trying to do wannier calculation using wannier 90 interfaced with QE PWSCF. As a first step I tried to a wannier calculation for a CO2 molecule. After nscf and wannier90.x calculation, while running pw2wannier90.x, i got message "*Error in routine pw2wannier90 (64): Wrong number of k-points" * I am new to the wannier calculation,I searched in the forum for solution but unable to resolve the issue. However, with only gamma point the calculation runs fine.In other cases it shows error. Please see the attached input files. Thanks and Regards, Shashi Bhusan Mishra Research Scholar, Dept. ?o? f Physics, Room No- HSB209A IIT Madras-36 ? -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: co2.nscf Type: application/octet-stream Size: 2727 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: co2.nscf.out Type: application/octet-stream Size: 8710 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: co2.pw2wan Type: application/octet-stream Size: 159 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: co2.pw2wan.out Type: application/octet-stream Size: 2292 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: co2.scf Type: application/octet-stream Size: 538 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: co2.scf.out Type: application/octet-stream Size: 11633 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: co2.win Type: application/octet-stream Size: 2013 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: co2.wout Type: application/octet-stream Size: 15115 bytes Desc: not available URL: From abdul at mail.ustc.edu.cn Sat Dec 30 10:16:00 2017 From: abdul at mail.ustc.edu.cn (Abdul Jalil) Date: Sat, 30 Dec 2017 17:16:00 +0800 (GMT+08:00) Subject: [Wannier] Band structure projection Message-ID: Dear users: I want to plot band structure,but I am unable to find band structure projection in wannier90.win file.please see attached files. Regards -- 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: wannier90.win Type: application/octet-stream Size: 206324 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: POSCAR Type: application/octet-stream Size: 523 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: INCAR Type: application/octet-stream Size: 217 bytes Desc: not available URL: From paresh.rout88 at gmail.com Sat Dec 30 10:47:58 2017 From: paresh.rout88 at gmail.com (paresh rout) Date: Sat, 30 Dec 2017 15:17:58 +0530 Subject: [Wannier] Restarting problem Message-ID: Dear Wannier90 users and developers: My wannier function optimization has stopped at certain step as the job get killed in-between. I am having problem with restarting the calculation (both with default and wannierise option). Is there a way to restart from the previous step?. Any help would be highly appreciated. Kind Regards, Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research Bhopal India -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Sun Dec 31 00:29:19 2017 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Sat, 30 Dec 2017 23:29:19 +0000 Subject: [Wannier] Restarting problem In-Reply-To: References: Message-ID: On 30 Dec 2017, at 09:47, paresh rout wrote: > Dear Wannier90 users and developers: > > My wannier function optimization has stopped at certain step as the job get killed in-between. I am having problem with restarting the calculation (both with default and wannierise option). Is there a way to restart from the previous step?. Any help would be highly appreciated. Dear Paresh, You cannot restart during the disentanglement stage. However, you can restart during the wannierisation stage, from the chk file. restart=default is the required keyword. Jonathan From jonathan.yates at materials.ox.ac.uk Sun Dec 31 00:36:17 2017 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Sat, 30 Dec 2017 23:36:17 +0000 Subject: [Wannier] Band structure projection In-Reply-To: References: Message-ID: On 30 Dec 2017, at 09:16, Abdul Jalil wrote: > Dear users: > I want to plot band structure,but I am unable to find band structure projection in wannier90.win file.please see attached files. Abdul, You have set bands_plot = true But you haven?t told wannier90 what path in k-space you want to plot. For example (noting that you system looks to be hexagonal). begin kpoint_path G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 -0.5000000000 0.0000000000 M 0.5000000000 -0.5000000000 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 A 0.0000000000 0.0000000000 0.5000000000 end kpoint_path I note that you are using a 15x15x15 kpoint grid. There might be a good reason for this - but I would advise starting with something much coarser, (say 8x8x8 max) and only increase it if you really need to. Jonathan -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/