From gianluca.giovannetti at gmail.com Wed Sep 1 10:01:55 2010 From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti) Date: Wed, 1 Sep 2010 10:01:55 +0200 Subject: [Wannier] characters of the bands in Wannier90 Message-ID: Dear All, i would like to visualize the characters of the bands after the procedure of wannierization. this means that if i`m projecting bands into d orbitals (z2-r2,xy,xz,yz,x2-y2) during the minimization of the spread then i would like to visualize the bands along BZ with k-points corresponding to the different types of d orbitals. i tried with BANDS_PLOT_PROJECT into file.win but i believe it is just giving me the d character without separating into (z2-r2,xy,xz,yz,x2-y2). is this possible with wannier90? thank you in advance. Gianluca Giovannetti -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Wed Sep 1 11:48:53 2010 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Wed, 1 Sep 2010 10:48:53 +0100 Subject: [Wannier] characters of the bands in Wannier90 In-Reply-To: References: Message-ID: On 1 Sep 2010, at 09:01, Gianluca Giovannetti wrote: > Dear All, > > i would like to visualize the characters of the bands after the procedure of wannierization. > > this means that if i`m projecting bands into d orbitals (z2-r2,xy,xz,yz,x2-y2) during the minimization of the spread then i would like to visualize the bands along BZ with k-points corresponding to the different types of d orbitals. > > i tried with BANDS_PLOT_PROJECT into file.win but i believe it is just giving me the d character without separating into (z2-r2,xy,xz,yz,x2-y2). Gianluca, In one run you can project onto a single WF or a subset of the WF. So if WF 1 has z2-r2 symmetry then bands_plot_project : 1 will give the projection onto this WF. bands_plot_project : 1 2 3 will give you the projection onto the set of three WF, not 3 individual projections. So if you want to get the contributions from each of the WF in turn you'll need to do multiple runs (use continuation : plot) Hope this helps. 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 gianluca.giovannetti at gmail.com Wed Sep 1 12:36:57 2010 From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti) Date: Wed, 1 Sep 2010 12:36:57 +0200 Subject: [Wannier] characters of the bands in Wannier90 In-Reply-To: References: Message-ID: Dear Jonathan, it is working.... :-) thank you. Gianluca On Wed, Sep 1, 2010 at 11:48 AM, Jonathan Yates < jonathan.yates at materials.ox.ac.uk> wrote: > > On 1 Sep 2010, at 09:01, Gianluca Giovannetti wrote: > > > Dear All, > > > > i would like to visualize the characters of the bands after the procedure > of wannierization. > > > > this means that if i`m projecting bands into d orbitals > (z2-r2,xy,xz,yz,x2-y2) during the minimization of the spread then i would > like to visualize the bands along BZ with k-points corresponding to the > different types of d orbitals. > > > > i tried with BANDS_PLOT_PROJECT into file.win but i believe it is just > giving me the d character without separating into (z2-r2,xy,xz,yz,x2-y2). > > Gianluca, > > In one run you can project onto a single WF or a subset of the WF. > > So if WF 1 has z2-r2 symmetry then > bands_plot_project : 1 > will give the projection onto this WF. > > bands_plot_project : 1 2 3 > will give you the projection onto the set of three WF, not 3 individual > projections. > > So if you want to get the contributions from each of the WF in turn you'll > need to do multiple runs (use continuation : plot) > > > Hope this helps. > > > Jonathan > > > > > > -- > 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://www.democritos.it/mailman/listinfo/wannier > -------------- next part -------------- An HTML attachment was scrubbed... URL: From stefan.badescu at nrl.navy.mil Mon Sep 13 14:46:22 2010 From: stefan.badescu at nrl.navy.mil (Stefan Badescu) Date: Mon, 13 Sep 2010 08:46:22 -0400 Subject: [Wannier] Gamma-point setting Message-ID: <4C8E1D1E.4080105@nrl.navy.mil> Dear users, I thought it may be of some interest to mention this Gamma-point calculations. Maybe this was signaled before on this forum. I found that using 'gamma_only = .true.' does not always converge for large systems. It may go past the disentaglement but in the wannierisation step it gives pretty large spreads and may not converge. If I use the default 'gamma_only = .false.' I avoid this problem most of the time, even if it somewhat slower. It also gives smaller spreads in the first step - disentanglement. The examples I used for this are graphene substrates with up to 288 C atoms, on which I have somewhere between 6 to 36 chemisorbed atoms. --Stefan From lee0su at kist.re.kr Mon Sep 13 23:02:24 2010 From: lee0su at kist.re.kr (Young-Su Lee) Date: Tue, 14 Sep 2010 06:02:24 +0900 (KST) Subject: [Wannier] Gamma-point setting Message-ID: <9129306.1284411744116.JavaMail.root@kistmail.kist.re.kr> An HTML attachment was scrubbed... URL: From stefan.badescu at nrl.navy.mil Tue Sep 14 00:06:41 2010 From: stefan.badescu at nrl.navy.mil (Stefan Badescu) Date: Mon, 13 Sep 2010 18:06:41 -0400 Subject: [Wannier] Gamma-point setting In-Reply-To: <9129306.1284411744116.JavaMail.root@kistmail.kist.re.kr> References: <9129306.1284411744116.JavaMail.root@kistmail.kist.re.kr> Message-ID: <4C8EA071.3010206@nrl.navy.mil> Dear Young-Su, I will send you the files. Meanwhile I am checking something that I might have done wrongly. Dr Giovanni Cantele and Professor Marzari drew my attention to using K_POINTS {gamma} in the nscf calculation in Quantum Espresso. This should provide real wavefunctions without the problem of multiple branches of complex logarithm. I was using K_POINTS {crystal} \ 1 \ 0.00 0.00 0.00 2.0 which may give other branches. I was thinking that no matter how one specifies Gamma-sampling the result should be the same. I'll confirm whether this is makes the difference soon. Thanks, --Stefan On 9/13/2010 5:02 PM, Young-Su Lee wrote: > > Dear Stefan Badescu, > > Could you send me the pwscf and wannier input of a system for which > gamma-only does not work? > > For the cases where the gamma-only wannierisation fail, does the > gamm-only version give you the same disentanglement result as the > non-gamma version? I'm just wondering whether the error comes from the > disentanglement step or it's purely from the wannierisation part. > > Thank you. > > Young-Su > > > > > * ----- Original Message -----* > From: Stefan Badescu > To: wannier at quantum-espresso.org > Date: 2010-09-13 21:46:43 > Subject: [Wannier] Gamma-point setting > Dear users, I thought it may be of some interest to mention this > Gamma-point calculations. Maybe this was signaled before on this > forum. I found that using 'gamma_only = .true.' does not always > converge for large systems. It may go past the disentaglement but in > the wannierisation step it gives pretty large spreads and may not > converge. If I use the default 'gamma_only = .false.' I avoid this > problem most of the time, even if it somewhat slower. It also gives > smaller spreads in the first step - disentanglement. The examples I > used for this are graphene substrates with up to 288 C atoms, on which > I have somewhere between 6 to 36 chemisorbed atoms. --Stefan > _______________________________________________ Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > -------------- next part -------------- An HTML attachment was scrubbed... URL: