From sd.wang000 at 163.com Mon Jan 2 09:37:35 2017 From: sd.wang000 at 163.com (=?GBK?B?zfXK5rar?=) Date: Mon, 2 Jan 2017 16:37:35 +0800 (GMT+08:00) Subject: [Wannier] The criteria of the converged spread Message-ID: <17a5e49c.4755.1595e539dc8.Coremail.sd.wang000@163.com> Dear all, I am a new user of wanner90. I want to konw what is the the criteria of the converged spread? Or how much the spread reached that we could say it converged. For example, if we have N atoms in a big cell, and every atom has one spread, and the final spread is sum of the N spread for every atom. My question is: th criteria is the final spread must be smaller than a 4 agntrum or each spread of the N atoms smaller than 4? Thanks! SD Wang IMU, Hohhot, China -------------- next part -------------- An HTML attachment was scrubbed... URL: From jiachenchem at gmail.com Mon Jan 9 17:43:01 2017 From: jiachenchem at gmail.com (Jia Chen) Date: Mon, 9 Jan 2017 11:43:01 -0500 Subject: [Wannier] kmesh_get: something wrong, found too many nearest neighbours Message-ID: Dear All, I am having the title error from wannier90. And I tried to set kmesh_tol=0.00001 or devel_flag=kmesh_degen, the problem still stays. I hope I can get some help here. Thank you. The *.win file ===================================== num_bands = 100 num_wann = 2 num_iter = 1000 !use_bloch_phases = T begin projections random end projections dis_win_min = 11.03 dis_win_max = 11.60 !kmesh_tol=0.00001 !devel_flag=kmesh_degen begin unit_cell_cart bohr 12.380246740 0.016137977 0.000382622 0.173942418 12.379175226 -0.015272309 0.19095813 0.205171151 12.377133870 end unit_cell_cart begin atoms_cart ang Mo 1.560975177 3.724338859 2.706438043 Mo 5.164667537 2.924894404 3.817205822 Mo 2.788914686 1.531927961 3.675259332 Mo 3.936788451 5.117367791 2.848255532 Mo 3.738507756 2.740562675 1.463964151 Mo 2.987070223 3.908797843 5.059615793 S 0.922896218 2.590924129 4.841822210 S 5.802762740 4.058320388 1.681776502 S 1.635327980 1.617044380 1.586557676 S 5.090299348 5.032239406 4.937008328 S 2.590547738 4.862429721 0.806713693 S 4.135041037 1.786885394 5.716882764 S 4.896142932 0.860937323 2.508408075 S 1.829513641 5.788376034 4.015124506 Pb -0.009422624 -0.009304601 -0.009122240 end atoms_cart mp_grid = 4 4 4 begin kpoints 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.75000000 0.00000000 0.25000000 0.00000000 0.00000000 0.25000000 0.25000000 0.00000000 0.25000000 0.50000000 0.00000000 0.25000000 0.75000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.25000000 0.00000000 0.50000000 0.50000000 0.00000000 0.50000000 0.75000000 0.00000000 0.75000000 0.00000000 0.00000000 0.75000000 0.25000000 0.00000000 0.75000000 0.50000000 0.00000000 0.75000000 0.75000000 0.25000000 0.00000000 0.00000000 0.25000000 0.00000000 0.25000000 0.25000000 0.00000000 0.50000000 0.25000000 0.00000000 0.75000000 0.25000000 0.25000000 0.00000000 0.25000000 0.25000000 0.25000000 0.25000000 0.25000000 0.50000000 0.25000000 0.25000000 0.75000000 0.25000000 0.50000000 0.00000000 0.25000000 0.50000000 0.25000000 0.25000000 0.50000000 0.50000000 0.25000000 0.50000000 0.75000000 0.25000000 0.75000000 0.00000000 0.25000000 0.75000000 0.25000000 0.25000000 0.75000000 0.50000000 0.25000000 0.75000000 0.75000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.25000000 0.50000000 0.00000000 0.50000000 0.50000000 0.00000000 0.75000000 0.50000000 0.25000000 0.00000000 0.50000000 0.25000000 0.25000000 0.50000000 0.25000000 0.50000000 0.50000000 0.25000000 0.75000000 0.50000000 0.50000000 0.00000000 0.50000000 0.50000000 0.25000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75000000 0.50000000 0.75000000 0.00000000 0.50000000 0.75000000 0.25000000 0.50000000 0.75000000 0.50000000 0.50000000 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 0.75000000 0.00000000 0.25000000 0.75000000 0.00000000 0.50000000 0.75000000 0.00000000 0.75000000 0.75000000 0.25000000 0.00000000 0.75000000 0.25000000 0.25000000 0.75000000 0.25000000 0.50000000 0.75000000 0.25000000 0.75000000 0.75000000 0.50000000 0.00000000 0.75000000 0.50000000 0.25000000 0.75000000 0.50000000 0.50000000 0.75000000 0.50000000 0.75000000 0.75000000 0.75000000 0.00000000 0.75000000 0.75000000 0.25000000 0.75000000 0.75000000 0.50000000 0.75000000 0.75000000 0.75000000 end kpoints -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Mon Jan 9 18:41:57 2017 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Mon, 9 Jan 2017 17:41:57 +0000 Subject: [Wannier] kmesh_get: something wrong, found too many nearest neighbours In-Reply-To: References: Message-ID: <64D61A75-C48D-4457-ABFD-FD08B86FE0C6@materials.ox.ac.uk> On 9 Jan 2017, at 16:43, Jia Chen wrote: > Dear All, > > I am having the title error from wannier90. And I tried to set kmesh_tol=0.00001 or devel_flag=kmesh_degen, the problem still stays. I hope I can get some help here. Thank you. Set kmesh_tol=0.0000001 in the win file - and then it works ok. (this is an order of magnitude tighter than the default tolerance). Why does that work? Your structure is just very slightly away from being symmetric - if we look at your unit cell in terms of cell lengths and cell angles this is more apparent: Real Lattice(A) 6.5513444 0.0085398 0.0002025 0.0920464 6.5507774 -0.0080818 0.1010507 0.1085719 6.5496972 Lattice parameters(A) Cell Angles a = 6.551350 alpha = 89.108776 b = 6.551429 beta = 89.113207 c = 6.551376 gamma = 89.120294 This means that the shells of k-points are very closely spaced, and wannier90 needs a finer tolerance to distinguish them than usual. With the regular tolerance it was putting kpoints into the same shell that should belong to different shells. 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 Elio-Physics at live.com Wed Jan 11 20:40:59 2017 From: Elio-Physics at live.com (Elio Physics) Date: Wed, 11 Jan 2017 19:40:59 +0000 Subject: [Wannier] problems with wannier band structure Message-ID: Dear all, I am trying to obtain the band structure of a system of 42 C atoms. The bands are intercalated and have a complicated form and I am not being able to choose the disentanglement windows. The code is stopping with an error: "Bands less than the number specified in the input file" and whn i increase the bands, the bands become bigger in number than the number specified in the input and the code complains again. is there a criteria to avoid this. How to choose those windows in such a case. OBS: the projection i am using is pz so there has to be 42 wannier functions. Thanks in advance Elio University of Rond. porto velho Brazil -------------- next part -------------- An HTML attachment was scrubbed... URL: From ni.marc at gmx.de Wed Jan 11 22:17:42 2017 From: ni.marc at gmx.de (=?UTF-8?Q?Marc_H=c3=b6ppner?=) Date: Wed, 11 Jan 2017 22:17:42 +0100 Subject: [Wannier] problems with wannier band structure In-Reply-To: References: Message-ID: <2730270e-0aac-e7ab-97e9-3cfabadf4255@gmx.de> Dear Elio, I guess from your email that you want to find a Wannier representation of entangled bands, i.e. the number of bands you choose for the Fourier transform / Wannierization is not equal to the number of basis functions (let's say N). In that case, you have to use the entanglement routine to construct a subspace of only N effective bands for which the Wannierization routine is called afterwards. -- Kind regards, Marc H?ppner +--------------------------------+ | Scientific Software Specialist | | QuantumWise A/S | | Fruebergvej 3 | | Postbox 4 | | DK-2100 Copenhagen | +--------------------------------+ | DENMARK | +---------+ On 11.01.2017 20:40, Elio Physics wrote: > Dear all, > > > I am trying to obtain the band structure of a system of 42 C atoms. The > bands are intercalated and have a complicated form and I am not being > able to choose the disentanglement windows. The code is stopping with an > error: "Bands less than the number specified in the input file" and whn > i increase the bands, the bands become bigger in number than the number > specified in the input and the code complains again. is there a criteria > to avoid this. How to choose those windows in such a case. > > > OBS: the projection i am using is pz so there has to be 42 wannier > functions. > > > Thanks in advance > > > Elio > > University of Rond. > > porto velho > > Brazil > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > From jonathan.yates at materials.ox.ac.uk Sat Jan 14 00:03:17 2017 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Fri, 13 Jan 2017 23:03:17 +0000 Subject: [Wannier] Wannier90 2.1.0 released Message-ID: Dear All, A new version of Wannier90 (v2.1.0) is now available. As usual you can download it from http://www.wannier.org This release has contributions from many people, and the list of new features and their authors can be found in the changelog for v.2.1.0 see http://www.wannier.org/doc/CHANGE.log To highlight a few new features: * Implementation of the symmetry-adapted Wannier functions (see R. Sakuma, Phys. Rev. B 87, 235109 (2013), courtesy of R. Sakuma (Lund University, Sweden), T. Koretsune (Riken, JP), Y. Nomura (U. Tokyo, JP), Y. Nohara (Atomic-Scale Material Simulations, Co., Ltd.), R. Arita (Riken, JP)). Note this is currently only implemented in the PWSCF interface. * Added the use_ws_distance flag to improve the interpolation of band structures (courtesy of L. Paulatto, UPMC Paris). * Non-collinear spins with ultrasoft pseudos now implemented in the pw2wannier90 interface with Quantum ESPRESSO, working also in parallel (courtesy F. Thoele (ETHZ, CH), T. Koretsune (Riken, JP), L. Paulatto (UPMC Paris)) The inclusion of features from the wider wannier community has been facilitated by moving the development of Wannier90 to Github. At our GitHub page https://github.com/wannier-developers/wannier90 you will find information on contributing to Wannier90 as well as details of projects already underway. So if you have a new feature you want contribute you can fork the project, add the feature and when ready submit a pull request for inclusion in the next release of Wannier90. The Wannier90 developers -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ From giovanni.cantele at spin.cnr.it Mon Jan 16 15:20:38 2017 From: giovanni.cantele at spin.cnr.it (Giovanni Cantele) Date: Mon, 16 Jan 2017 15:20:38 +0100 Subject: [Wannier] Wannier90 2.1.0 released In-Reply-To: References: Message-ID: Hi, as far as the implementation of non-collinear spin with US pseudo is concerned, is the pwscf/v6.0/pw2wannier90.f90 included within the new wannier90 2.1.0 the correct interface I should use? The issue is that therein I still find the line IF(any_uspp .and. noncolin) CALL errore('pw2wannier90',& 'NCLS calculation not implimented with USP',1) even though by browsing pwscf/v6.0/pw2wannier90.f90 it seems that actually noncolin + uspp is implemented. I would like just to be sure that if I comment those two lines in pwscf/v6.0/pw2wannier90.f90 I get the correct file I should use. Thanks, Giovanni > On 14 Jan 2017, at 00:03, Jonathan Yates wrote: > > Dear All, > > A new version of Wannier90 (v2.1.0) is now available. > As usual you can download it from http://www.wannier.org > > This release has contributions from many people, and the list of new features and their authors can be found in the changelog for v.2.1.0 > see http://www.wannier.org/doc/CHANGE.log > > To highlight a few new features: > * Implementation of the symmetry-adapted Wannier functions (see R. Sakuma, Phys. Rev. B 87, 235109 (2013), courtesy > of R. Sakuma (Lund University, Sweden), T. Koretsune (Riken, JP), Y. Nomura (U. Tokyo, JP), Y. Nohara (Atomic-Scale Material > Simulations, Co., Ltd.), R. Arita (Riken, JP)). Note this is currently only implemented in the PWSCF interface. > * Added the use_ws_distance flag to improve the interpolation of band structures (courtesy of L. Paulatto, UPMC Paris). > * Non-collinear spins with ultrasoft pseudos now implemented in the pw2wannier90 interface with Quantum ESPRESSO, working > also in parallel (courtesy F. Thoele (ETHZ, CH), T. Koretsune (Riken, JP), L. Paulatto (UPMC Paris)) > > The inclusion of features from the wider wannier community has been facilitated by moving the development of Wannier90 to Github. > At our GitHub page https://github.com/wannier-developers/wannier90 you will find information on contributing to Wannier90 as well as details of projects already underway. So if you have a new feature you want contribute you can fork the project, add the feature and when ready submit a pull request for inclusion in the next release of Wannier90. > > The Wannier90 developers > > > > > > -- > Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK > tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele at spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele From giovanni.pizzi at epfl.ch Tue Jan 17 10:56:53 2017 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Tue, 17 Jan 2017 09:56:53 +0000 Subject: [Wannier] Wannier90 2.1.0 released In-Reply-To: References: Message-ID: Dear Giovanni, yes, if you are using QE v6.0, you should replace the pw2wannier90.f90 code with the file distributed with Wannier90 in the pwscf/v6.0 folder. The same code is also already committed in the QE SVN, so it will be included in the next release of QE. Indeed, the line you mention is still there: it, however, appears only inside the function that computes the uHu and uIu files. I think that these have not been upgraded yet to support USPP with noncolin. Instead, if you need just the mmn, amn, ? files for Wannierization, USPP are now implemented (and you should not need to comment those two lines). Best, 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 16 Jan 2017, at 15:20, Giovanni Cantele > wrote: Hi, as far as the implementation of non-collinear spin with US pseudo is concerned, is the pwscf/v6.0/pw2wannier90.f90 included within the new wannier90 2.1.0 the correct interface I should use? The issue is that therein I still find the line IF(any_uspp .and. noncolin) CALL errore('pw2wannier90',& 'NCLS calculation not implimented with USP',1) even though by browsing pwscf/v6.0/pw2wannier90.f90 it seems that actually noncolin + uspp is implemented. I would like just to be sure that if I comment those two lines in pwscf/v6.0/pw2wannier90.f90 I get the correct file I should use. Thanks, Giovanni On 14 Jan 2017, at 00:03, Jonathan Yates > wrote: Dear All, A new version of Wannier90 (v2.1.0) is now available. As usual you can download it from http://www.wannier.org This release has contributions from many people, and the list of new features and their authors can be found in the changelog for v.2.1.0 see http://www.wannier.org/doc/CHANGE.log To highlight a few new features: * Implementation of the symmetry-adapted Wannier functions (see R. Sakuma, Phys. Rev. B 87, 235109 (2013), courtesy of R. Sakuma (Lund University, Sweden), T. Koretsune (Riken, JP), Y. Nomura (U. Tokyo, JP), Y. Nohara (Atomic-Scale Material Simulations, Co., Ltd.), R. Arita (Riken, JP)). Note this is currently only implemented in the PWSCF interface. * Added the use_ws_distance flag to improve the interpolation of band structures (courtesy of L. Paulatto, UPMC Paris). * Non-collinear spins with ultrasoft pseudos now implemented in the pw2wannier90 interface with Quantum ESPRESSO, working also in parallel (courtesy F. Thoele (ETHZ, CH), T. Koretsune (Riken, JP), L. Paulatto (UPMC Paris)) The inclusion of features from the wider wannier community has been facilitated by moving the development of Wannier90 to Github. At our GitHub page https://github.com/wannier-developers/wannier90 you will find information on contributing to Wannier90 as well as details of projects already underway. So if you have a new feature you want contribute you can fork the project, add the feature and when ready submit a pull request for inclusion in the next release of Wannier90. The Wannier90 developers -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele at spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele _______________________________________________ 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: From 15757119029 at 163.com Fri Jan 20 09:10:14 2017 From: 15757119029 at 163.com (15757119029 at 163.com) Date: Fri, 20 Jan 2017 16:10:14 +0800 Subject: [Wannier] wann90MLWF and window-- Strategy Message-ID: <2017012016101259553714@163.com> Dear, I am learning wann90 these days .But i still don' know how to get MLWF well(num_itr dis num itr) ,and which means i have get MLWF already(band amlost the same to FP band?,or???).Also the inner window and outer window are my problem ---can anyone give me a good Strategy ? Thanks for your help and reading. from Chenqiang Hua 15757119029 at 163.com -------------- next part -------------- An HTML attachment was scrubbed... URL: From tabatabaei69 at gmail.com Tue Jan 24 09:04:08 2017 From: tabatabaei69 at gmail.com (fateme sadat Tabatabaei) Date: Tue, 24 Jan 2017 11:34:08 +0330 Subject: [Wannier] Why we use kmesh.pl in NSCF calculation? Message-ID: I think in QUANTUM-ESPRESSO the Monkhorest-Pack scheme of kpoint sampling is used for integration over the first Brillouin zone. Why we use kmesh.pl in NSCF calculation?