From wolf.christoph at qns.science Thu Feb 1 07:55:45 2018 From: wolf.christoph at qns.science (Christoph Wolf) Date: Thu, 1 Feb 2018 15:55:45 +0900 Subject: [Wannier] on-site energies with spinors - what is the ordering Message-ID: Dear all, I am calculating the 5d states of V sitting at (0,0,0) with spinors (10 bands); the results are the following 10 bands and on-site matrix elements: Final State WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 0.68743398 WF centre and spread 2 ( 0.000000, -0.000000, -0.000000 ) 0.69816595 WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.86161948 WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.81006341 WF centre and spread 5 ( 0.000000, 0.000000, -0.000000 ) 0.86161948 WF centre and spread 6 ( 0.000000, -0.000000, 0.000000 ) 0.81006341 WF centre and spread 7 ( 0.000000, -0.000000, -0.000000 ) 0.68743497 WF centre and spread 8 ( -0.000000, 0.000000, -0.000000 ) 0.69816710 WF centre and spread 9 ( 0.000000, -0.000000, 0.000000 ) 0.86161506 WF centre and spread 10 ( -0.000000, 0.000000, -0.000000 ) 0.81006359 On-site Hamiltonian matrix elements n <0n|H|0n> (eV) ------------------------- 1 9.825754 2 9.453870 3 7.903239 4 7.274889 5 7.903239 6 7.274889 7 9.825724 8 9.453821 9 7.903173 I was wondering how to relate n to the spin case. I don't think that these are particularly ordered. The projection block was simply V:d (which should lead to dz2, dxz, dyz, dx2-y2, dxy), naturally I am now curious how those split in the case of SOC but the interpretation is more tricky than expected ;) Without SOC the output reads Final State WF centre and spread 1 ( -0.000000, 0.000000, -0.000000 ) 0.89324953 WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 0.73308504 WF centre and spread 3 ( 0.000000, 0.000000, 0.000000 ) 0.73308504 WF centre and spread 4 ( -0.000000, -0.000000, 0.000000 ) 0.89325372 WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 0.73308272 1 13.945808 2 12.157878 3 12.157878 4 13.945832 5 12.157879 Any comment is appreciated, I was unable to find this in the mailing list! Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea -------------- next part -------------- An HTML attachment was scrubbed... URL: From elchatz at auth.gr Thu Feb 1 10:43:46 2018 From: elchatz at auth.gr (elchatz at auth.gr) Date: Thu, 01 Feb 2018 11:43:46 +0200 Subject: [Wannier] Question on localization of WF In-Reply-To: <24A3F158-04BD-459F-9E7F-432CD1ABFD3C@materials.ox.ac.uk> References: <20180124142927.Horde.esffXI6-LtWL3sFUb-fdpsi@webmail.auth.gr> <24A3F158-04BD-459F-9E7F-432CD1ABFD3C@materials.ox.ac.uk> Message-ID: <20180201114346.Horde.uRbbeIGn8AaCJzw4WsKHzRP@webmail.auth.gr> Hello all, By fiddling with the convergence parameters both in DFT and Wannier90, I was able to achieve an Im/Re ratio of the order 1e-4. The DoS and conductance results changed a bit (they look mainly shifted in energy). Quoting elchatz at auth.gr: > Hello all, > > I would like some clarification on the localization of WFs. > > I have calculated bulk transport using Wannier90, however, the Im/Re > ratio of the WFs is on the order of 1e-2 to 1e-3. How can I know if > the conductance results are "accurate"? > > Would it suffice for the WFs spread to be smaller than the volume of > the unit cell? -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elchatz at auth.gr - tel:+30 2310 998109 From wolf.christoph at qns.science Sun Feb 4 14:13:22 2018 From: wolf.christoph at qns.science (Christoph Wolf) Date: Sun, 4 Feb 2018 22:13:22 +0900 Subject: [Wannier] on-site energies with spinors - what is the ordering In-Reply-To: References: Message-ID: Hi everyone, I guess there are not too many souls out there with this problem! I was unfortunately not particularly successful in interpreting the formatted spn file (despite the fact of finding numbers really close to + and -1 there on occasion) but since it is Sunday I was hoping someone smarter than me might give the mailing list a look and see my mail. My question, in short, is if there is a way to relate the <0n|H|0n> matrix elements from the output with the respective spin state in spinor projections? Any stimulating thought is very welcome! Have a nice Sunday everyone! Chris On Thu, Feb 1, 2018 at 3:55 PM, Christoph Wolf wrote: > Dear all, > > I am calculating the 5d states of V sitting at (0,0,0) with spinors (10 > bands); the results are the following 10 bands and on-site matrix elements: > > Final State > WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) > 0.68743398 > WF centre and spread 2 ( 0.000000, -0.000000, -0.000000 ) > 0.69816595 > WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) > 0.86161948 > WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) > 0.81006341 > WF centre and spread 5 ( 0.000000, 0.000000, -0.000000 ) > 0.86161948 > WF centre and spread 6 ( 0.000000, -0.000000, 0.000000 ) > 0.81006341 > WF centre and spread 7 ( 0.000000, -0.000000, -0.000000 ) > 0.68743497 > WF centre and spread 8 ( -0.000000, 0.000000, -0.000000 ) > 0.69816710 > WF centre and spread 9 ( 0.000000, -0.000000, 0.000000 ) > 0.86161506 > WF centre and spread 10 ( -0.000000, 0.000000, -0.000000 ) > 0.81006359 > > On-site Hamiltonian matrix elements > n <0n|H|0n> (eV) > ------------------------- > 1 9.825754 > 2 9.453870 > 3 7.903239 > 4 7.274889 > 5 7.903239 > 6 7.274889 > 7 9.825724 > 8 9.453821 > 9 7.903173 > > I was wondering how to relate n to the spin case. I don't think that these > are particularly ordered. The projection block was simply V:d (which should > lead to dz2, dxz, dyz, dx2-y2, dxy), naturally I am now curious how those > split in the case of SOC but the interpretation is more tricky than > expected ;) > > Without SOC the output reads > > Final State > WF centre and spread 1 ( -0.000000, 0.000000, -0.000000 ) > 0.89324953 > WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) > 0.73308504 > WF centre and spread 3 ( 0.000000, 0.000000, 0.000000 ) > 0.73308504 > WF centre and spread 4 ( -0.000000, -0.000000, 0.000000 ) > 0.89325372 > WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) > 0.73308272 > > 1 13.945808 > 2 12.157878 > 3 12.157878 > 4 13.945832 > 5 12.157879 > > > Any comment is appreciated, I was unable to find this in the mailing list! > > Best, > Chris > -- > Postdoctoral Researcher > Center for Quantum Nanoscience, Institute for Basic Science > Ewha Womans University, Seoul, South Korea > > -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea -------------- next part -------------- An HTML attachment was scrubbed... URL: From m786g at live.co.uk Mon Feb 5 13:26:26 2018 From: m786g at live.co.uk (Mohammed Ghadiyali) Date: Mon, 5 Feb 2018 12:26:26 +0000 Subject: [Wannier] Error: Found a mismatch in graphene.eig Message-ID: Dear All, I 'm trying to perform wannier90 calculations to get the "wannier90_hr.dat", for graphene. I 'm using Quantum ESPRESSO version 6.2 for my initial calculations and have been successfully able to perform calculations till pw2wannier.x. But after that I 'm having this error (from werr file): Found a mismatch in graphene.eig Wanted band : 1 found band : 11 Wanted kpoint: 2 found kpoint: 1 I have check my inputs, but I am not being able to identify the issue. I 'm attaching my inputs. Please help me find the issue. Regards, Ghadiyali Mohammed Kader Research Scholar Department of Physics University of Mumbai -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... 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Name: graphene_scf.in Type: application/octet-stream Size: 1425 bytes Desc: graphene_scf.in URL: From vv284 at cam.ac.uk Mon Feb 5 18:42:46 2018 From: vv284 at cam.ac.uk (Valerio Vitale) Date: Mon, 5 Feb 2018 17:42:46 +0000 Subject: [Wannier] Error: Found a mismatch in graphene.eig In-Reply-To: References: Message-ID: <5009E1F9-C438-41EA-9A37-ECAB3742105A@cam.ac.uk> Dear Ghadiyali, You need to specify the number of bands in the Wannier90 input file, in your case num_bands = 21. Moreover, starting with random projections could lead to a poor convergence (if any at all). A good place to look is example 10 in the examples directory in Wannier90 (case of graphite). I expect that you want to find the MLWFs corresponding to pz orbitals on every C atom and sp2 orbitals on every other C atom (ie, half of the atoms). This would give 5 MLWFs for a primitive unit cell of graphene. So you would have to modify num_wan = 5 in the Wannier90 input file. Regards, Valerio Vitale, Postdoctoral research associate Imperial College London Exhibition road London SW7 2AZ and TCM Group, Cavendish Laboratory 19 JJ Thomson Avenue, Cambridge > On 5 Feb 2018, at 12:26, Mohammed Ghadiyali wrote: > > Dear All, > > I 'm trying to perform wannier90 calculations to get the "wannier90_hr.dat", for graphene. > I 'm using Quantum ESPRESSO version 6.2 for my initial calculations and have been successfully able to perform calculations till pw2wannier.x. > But after that I 'm having this error (from werr file): > > Found a mismatch in graphene.eig > Wanted band : 1 found band : 11 > Wanted kpoint: 2 found kpoint: 1 > > I have check my inputs, but I am not being able to identify the issue. I 'm attaching my inputs. > Please help me find the issue. > > Regards, > Ghadiyali Mohammed Kader > Research Scholar > Department of Physics > University of Mumbai > > > _______________________________________________ > 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 m786g at live.co.uk Tue Feb 6 12:23:45 2018 From: m786g at live.co.uk (Mohammed Ghadiyali) Date: Tue, 6 Feb 2018 11:23:45 +0000 Subject: [Wannier] Error: Found a mismatch in graphene.eig Message-ID: Hi, Thanks for the solution. I do have an additional question, i.e. How one is to select projections? I have gone through some of the posts and there it is recommended that one can use random, hence my selection. Regards, Ghadiyali Mohammed Kader Research Scholar Department of Physics University of Mumbai -------------- next part -------------- An HTML attachment was scrubbed... URL: From m786g at live.co.uk Tue Feb 6 13:03:44 2018 From: m786g at live.co.uk (Mohammed Ghadiyali) Date: Tue, 6 Feb 2018 12:03:44 +0000 Subject: [Wannier] error: kmesh_get_automatic Message-ID: Dear All, I 'm getting an error: Your cell might be very long, or you may have an irregular MP grid Try increasing the parameter search_shells in the win file (default=12) When I do increase the value of the search_shells, it continous to give me the same error till I increase the value till 57 and at 58 it gives me an error as: kmesh_get: something wrong, found too many nearest neighbours The system I 'm working on is a bi-layer graphene, with a vacuum of 10 Angstrom on both top and bottom, which makes my unit cell quite large in z-direction. I also tried changing the k-point mesh form 15 X 15 X 1 to 10 X 10 X2, without any change. I have attached my Quantum ESPRESSO inputs, wannier90 input and wannier90 output. Regards, Ghadiyali Mohammed Kader Research Scholar Department of Physics University of Mumbai -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: bi-graphene.win Type: application/octet-stream Size: 11513 bytes Desc: bi-graphene.win URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: bi-graphene.wout Type: application/octet-stream Size: 74791 bytes Desc: bi-graphene.wout URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: bi-graphene_nscf.in Type: application/octet-stream Size: 12141 bytes Desc: bi-graphene_nscf.in URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: bi-graphene_pw2wan.in Type: application/octet-stream Size: 107 bytes Desc: bi-graphene_pw2wan.in URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: bi-graphene_scf.in Type: application/octet-stream Size: 1761 bytes Desc: bi-graphene_scf.in URL: From jonathan.yates at materials.ox.ac.uk Tue Feb 6 13:28:13 2018 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Tue, 6 Feb 2018 12:28:13 +0000 Subject: [Wannier] error: kmesh_get_automatic In-Reply-To: References: Message-ID: <64A5E43F-3FB2-4365-8EBB-63B4974668A6@materials.ox.ac.uk> On 6 Feb 2018, at 12:03, Mohammed Ghadiyali wrote: > Dear All, > > I 'm getting an error: > > Your cell might be very long, or you may have an irregular MP grid > Try increasing the parameter search_shells in the win file (default=12) This is an issue with hexagonal cells, and fine k-point grids. There is no need to change search_shells. All you need to do is to specify the unit cell parameters more precisely. To be specific, change the a_x to 2.13042249331 (i.e. b_y *sqrt(3)/2). Jonathan From m786g at live.co.uk Wed Feb 7 15:29:09 2018 From: m786g at live.co.uk (Mohammed Ghadiyali) Date: Wed, 7 Feb 2018 14:29:09 +0000 Subject: [Wannier] error: kmesh_get_automatic Message-ID: Hi, The solution worked. I have a more question, I 'm working multiple layers of carbon (single layer graphene, bilayer graphene, trilayer graphene). What projections should I use? As of now I 'm using "sp2;pz" for all of my atoms, are these correct. Regards, Ghadiyali Mohammed Kader Research Scholar Department of Physics University of Mumbai -------------- next part -------------- An HTML attachment was scrubbed... URL: From rams.hcu at gmail.com Mon Feb 12 14:06:52 2018 From: rams.hcu at gmail.com (pachineela rambabu) Date: Mon, 12 Feb 2018 18:36:52 +0530 Subject: [Wannier] How to read projections from .amn file Message-ID: Dear forum, I used vasp with wannier90 and have given *random* projections in wannier90.win file to get .amn file. After getting this .amn file, I want to know the projections from this file. How to know it? Thanking you in advance, -- *P. Rambabu* PhD Scholor Physics, IIT Hyderabad Mobile: 9074508220. -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Mon Feb 12 17:41:39 2018 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Mon, 12 Feb 2018 16:41:39 +0000 Subject: [Wannier] How to read projections from .amn file In-Reply-To: References: Message-ID: <16A6C385-B97D-4A13-A310-08D3AECE47F2@ic.ac.uk> Dear Pachineela, The details of the projections are written to the .nnkp file. Eg, see Ch5 of the user guide here: http://www.wannier.org/doc/user_guide.pdf Best wishes and hope this helps. Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory & Simulation of Materials Imperial College London On 12 Feb 2018, at 13:06, pachineela rambabu > wrote: Dear forum, I used vasp with wannier90 and have given random projections in wannier90.win file to get .amn file. After getting this .amn file, I want to know the projections from this file. How to know it? Thanking you in advance, -- P. Rambabu PhD Scholor Physics, IIT Hyderabad Mobile: 9074508220. _______________________________________________ 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 rams.hcu at gmail.com Tue Feb 13 05:17:24 2018 From: rams.hcu at gmail.com (pachineela rambabu) Date: Tue, 13 Feb 2018 09:47:24 +0530 Subject: [Wannier] How to read projections from .amn file In-Reply-To: <16A6C385-B97D-4A13-A310-08D3AECE47F2@ic.ac.uk> References: <16A6C385-B97D-4A13-A310-08D3AECE47F2@ic.ac.uk> Message-ID: Dear Prof. Arash, Now I understood the problem. Thanks for the help. Thanking You, P Rambabu On Mon, Feb 12, 2018 at 10:11 PM, Mostofi, Arash wrote: > Dear Pachineela, > The details of the projections are written to the .nnkp file. Eg, see Ch5 > of the user guide here: http://www.wannier.org/doc/user_guide.pdf > Best wishes and hope this helps. > Arash > > ? > Arash Mostofi ? www.mostofigroup.org > Director, CDT in Theory & Simulation of Materials > Imperial College London > > On 12 Feb 2018, at 13:06, pachineela rambabu wrote: > > Dear forum, > I used vasp with wannier90 and have given *random* > projections in wannier90.win file to get .amn file. After getting this .amn > file, I want to know the projections from this file. How to know it? > > Thanking you in advance, > -- > *P. Rambabu* > PhD Scholor > Physics, IIT Hyderabad > Mobile: 9074508220. > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > -- *P. Rambabu* PhD Scholor Physics, IIT Hyderabad Mobile: 9074508220. -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Wed Feb 14 16:09:58 2018 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Wed, 14 Feb 2018 15:09:58 +0000 Subject: [Wannier] Question on localization of WF In-Reply-To: <20180124201138.Horde.QAQsVF8o3gZicQO2DdU8l3u@webmail.auth.gr> References: <20180124201138.Horde.QAQsVF8o3gZicQO2DdU8l3u@webmail.auth.gr> Message-ID: <9ACAF7DB-8979-4EE1-98A2-E56D9844B8A2@ic.ac.uk> Dear Eleni Usually, in the case where there is no spin-orbit coupling term in the Hamiltonian, I would expect the MLWFs to be more real than that with maximum Im/Re ratios of more like 1e-5. From what you say, I suspect that you might need to work on localising better MLWFs for your system. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory & Simulation of Materials Imperial College London On 24 Jan 2018, at 18:11, elchatz at auth.gr wrote: Hello all, I would like some clarification on the localization of WFs. I have calculated bulk transport using Wannier90, however, the Im/Re ratio of the WFs is on the order of 1e-2 to 1e-3. How can I know if the conductance results are "accurate"? Would it suffice for the WFs spread to be smaller than the volume of the unit cell? -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elchatz at auth.gr - tel:+30 2310 998109 _______________________________________________ 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 a.mostofi at imperial.ac.uk Wed Feb 14 16:15:05 2018 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Wed, 14 Feb 2018 15:15:05 +0000 Subject: [Wannier] Error: Found a mismatch in graphene.eig In-Reply-To: References: Message-ID: <0087BBFD-8B0A-4B6A-8C50-D262227AA3EF@ic.ac.uk> Hi Mohammed Usually you need to apply some chemical intuition. As Valerio pointed out in an earlier response, looking at some of the examples in the Wannier90 distribution may help you. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory & Simulation of Materials Imperial College London On 6 Feb 2018, at 11:23, Mohammed Ghadiyali > wrote: Hi, Thanks for the solution. I do have an additional question, i.e. How one is to select projections? I have gone through some of the posts and there it is recommended that one can use random, hence my selection. Regards, Ghadiyali Mohammed Kader Research Scholar Department of Physics University of Mumbai _______________________________________________ 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 sajjadpu at gmail.com Thu Feb 15 10:51:06 2018 From: sajjadpu at gmail.com (Muhammad Sajjad) Date: Thu, 15 Feb 2018 12:51:06 +0300 Subject: [Wannier] GW band structure of mono-layer GaSe Message-ID: Dear Al, I am new to wannier tool an trying to calculate GW band structure of monolayer GaSe (Total of four atoms) as given in Fig. 1(f) ( https://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.245407). I used the different wannier90.win files as: 1. num_wann = 64 ! set to NBANDS by VASP use_bloch_phases = T num_iter = 0* (if num_iter > 0 the band structure is extremely weired)* And its output is attached 1.eps (CBM is shifted to M point) 2. num_wann=14 num_bands=14 exclude_bands: 1-14, 29-64 Begin Projections Ga:sp3 Se:p End Projections num_iter = 0* (if num_iter > 0 the band structure is extremely weired)* And its output is attached 2.eps (not in agreement) -- Kind Regards Sajjad PS: GGA band structure is also attached herewith. -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: pband.eps Type: application/postscript Size: 520636 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: 1.eps Type: application/postscript Size: 60957 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: 2.eps Type: application/postscript Size: 62891 bytes Desc: not available URL: From m786g at live.co.uk Fri Feb 16 10:38:49 2018 From: m786g at live.co.uk (Mohammed Ghadiyali) Date: Fri, 16 Feb 2018 09:38:49 +0000 Subject: [Wannier] Disentanglement no converging while generating tight binding parameters for mono, bi and tri layer graphene Message-ID: Dear All, I have been trying to generate tight binding parameters for mono, bi and tri layer graphene to be used with wannier-tools. But I 'm facing following issue, the disentangement of band is not converging, I 'm using Fermi energy as my dis_froz_max and maximum energy of the highest band for dis_win_max. I have tried to change the value of dis_num_iter and dis_mix_ratio. I have attached my wannier inputs, please advice. 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Name: graphene.win Type: application/octet-stream Size: 12697 bytes Desc: graphene.win URL: From m786g at live.co.uk Fri Feb 23 13:21:27 2018 From: m786g at live.co.uk (Mohammed Ghadiyali) Date: Fri, 23 Feb 2018 12:21:27 +0000 Subject: [Wannier] Wrong irdist_ws error Message-ID: Dear all, I 'm trying to generate wannier centres for single, bi and tri layer graphene, to use willson's loop method to calculate Z2 invariant via wainner tools. Hence I 'm including spin orbital coupling, which prohibits plotting of the wannier centres so the way I can check the accuracy is by comparing the band-structures generated by wannier90 and Quantum ESPRESSO. For graphene I am able to reproduce the band structure with certain deavations, but for bi and tri layer graphene the calcualtions are failing, gernally with the error: wrong irdist_ws I have performed the solution provided here: http://mailman.qe-forge.org/pipermail/wannier/2017-February/001305.html It works for graphene, but not for other, I have attached my inputs, please help. Wannier90 ver: v2 Quantum ESPRESSO ver: 6.2 compiled using: gcc and gfort Regards, Ghadiyali Mohammed Kader Research Scholar Department of Physics University of Mumbai +91 8898519951 -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: tri-graphene.win Type: application/octet-stream Size: 6803 bytes Desc: tri-graphene.win URL: -------------- next part -------------- A non-text attachment was scrubbed... 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Name: bi-graphene.win Type: application/octet-stream Size: 6612 bytes Desc: bi-graphene.win URL: From jonathan.yates at materials.ox.ac.uk Sat Feb 24 16:01:09 2018 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Sat, 24 Feb 2018 15:01:09 +0000 Subject: [Wannier] Wrong irdist_ws error In-Reply-To: References: Message-ID: <1F8BE621-4CCD-4C73-98D8-754ACFE6249F@materials.ox.ac.uk> On 23 Feb 2018, at 12:21, Mohammed Ghadiyali wrote: > Dear all, > > I 'm trying to generate wannier centres for single, bi and tri layer graphene, to use willson's loop method to calculate Z2 invariant via wainner tools. > > Hence I 'm including spin orbital coupling, which prohibits plotting of the wannier centres so the way I can check the accuracy is by comparing the band-structures generated by wannier90 and Quantum ESPRESSO. > > For graphene I am able to reproduce the band structure with certain deavations, but for bi and tri layer graphene the calcualtions are failing, gernally with the error: wrong irdist_ws We have made some improvements to this area of the code since the last release (there is also a new parameter (ws_distance_tol). So you might want to try taking the development version from github to see if that fixes your issue. https://github.com/wannier-developers/wannier90 Note that the development version also plots spinor wave functions (if you also patch pwscf with the version of pw2wannier90.f90 supplied). Jonathan