From nafiserb at gmail.com Mon Mar 3 07:25:10 2008 From: nafiserb at gmail.com (nafise rezaei) Date: Mon, 3 Mar 2008 09:55:10 +0330 Subject: [Wannier] several problems Message-ID: <785b26a90803022225l7d2dfe12la0e67911d5523896@mail.gmail.com> Dear all, I have several problems. 1)How can I choose centre of projections? 2) How can I underestand when Wannier functions are well behave? Is criterion ,compare the wannier interpolated bandstructure with the full pwscf bandstructure ? I run several examples 3)In first example, in example/example1 directory ,centre of projection is on the As atom. in this state ,bandstructure have oscillation.but when i get centre of projection on the Ga atom, band is good and resemeble pwscf bandstructure . 4)I have another problem , when I generate *.xsf and plot wannier function for si(in tutorial_files/w90-ex1) and also for GaAs(in example/example1) ,my wannier function isn't simalar to your Gallary. what is problem? Thanks a lot. -------------- next part -------------- An HTML attachment was scrubbed... URL: From nafiserb at gmail.com Mon Mar 3 12:58:39 2008 From: nafiserb at gmail.com (nafise rezaei) Date: Mon, 3 Mar 2008 15:28:39 +0330 Subject: [Wannier] how could i understand wannier function is real? Message-ID: <785b26a90803030358n536107b6qc5f0d2c5f06bd87d@mail.gmail.com> Dear Nicola, Thanks for your quick reply.when wannier functions is real,Hamiltonian matrix element Hmn in the WF basis is real.Is this TRUE? *in the powerpoints of "Wannier90 A brief overview of **the code,Jonathan Yates,Cavendish Laboratory, Cambridge University" **, it has mentioned that for believe the results should be Spread well converged (<10-5 Ang2) and Individual Spreads small (<5 Ang2 ) and MLWF real (plot them) and for disentanglement plot interpolated bands. should i be check all of these? * Thank you in advance, Best regards -------------- next part -------------- An HTML attachment was scrubbed... URL: From jry20 at cam.ac.uk Mon Mar 3 20:18:07 2008 From: jry20 at cam.ac.uk (Jonathan Yates) Date: Mon, 3 Mar 2008 19:18:07 +0000 Subject: [Wannier] several problems In-Reply-To: <785b26a90803022225l7d2dfe12la0e67911d5523896@mail.gmail.com> References: <785b26a90803022225l7d2dfe12la0e67911d5523896@mail.gmail.com> Message-ID: <00FA1965-6EA4-4810-8EAE-57B072869AB2@cam.ac.uk> [n.b. In a follow-up to this email you refer to a reply from Nicola - I haven't seen that reply] On 3 Mar 2008, at 06:25, nafise rezaei wrote: > > 1)How can I choose centre of projections? > 3)In first example, in example/example1 directory ,centre of > projection is on the As atom. > in this state ,bandstructure have oscillation.but when i get centre > of projection on the Ga atom, > band is good and resemeble pwscf bandstructure. In example1 (valence bands of GaAs) the trial projections are 4 sp3 functions centred on the As atom. We could have chosen 4 's' like projections located near the bond centres (see example5 - diamond for a demonstration of how to do this). sp3 functions centred on the Ga should also be fine. The projections just provide an initial guess for the unitary transformation between the original bloch states - all of the above projections should provide a reasonable guess - and I would expect all of them to lead to the same set of MLWF. If you find this to not be the case, you should provide us with more details about your calculation. [you might also try setting guiding_centres=T in some cases this can help get you into the right minimum] > > 4)I have another problem , when I generate *.xsf and plot wannier > function > for si(in tutorial_files/w90-ex1) and also for GaAs(in example/ > example1) ,my wannier function isn't > simalar to your Gallary. what is problem? You'll need to give more detailed information before I could answer that (exactly how is it different!) If you run example1 the MLWF should look similar to the image on the webpage - but not quite the same. You need to understand the keyword wannier_plot_supercell. Also read the hint on page 4 of the tutorial. Jonathan > -- Dr Jonathan Yates | Theory of Condensed Matter Group Corpus Christi College | Cavendish Laboratory Cambridge, CB2 1RH, UK | Cambridge, CB3 OHE, UK email jry20 at cam.ac.uk | Tel +44 (0)1223 337461 From nafiserb at gmail.com Tue Mar 4 12:26:08 2008 From: nafiserb at gmail.com (nafise rezaei) Date: Tue, 4 Mar 2008 14:56:08 +0330 Subject: [Wannier] plot wf of GaAs Message-ID: <785b26a90803040326l38ee3d29hec3fa3d085ecd86@mail.gmail.com> Dear Nicola, i'm sorry,i donot know mail body is limited. for GaAs, first i run scf and nscf [ 1)espresso-3.2.3/bin/pw.x -------------- next part -------------- A non-text attachment was scrubbed... Name: gaas_00001.png Type: image/png Size: 38317 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: example1.png Type: image/png Size: 32347 bytes Desc: not available URL: From lanhaiping at gmail.com Tue Mar 4 12:33:27 2008 From: lanhaiping at gmail.com (lan haiping) Date: Tue, 4 Mar 2008 12:33:27 +0100 Subject: [Wannier] plot wf of GaAs In-Reply-To: <785b26a90803040326l38ee3d29hec3fa3d085ecd86@mail.gmail.com> References: <785b26a90803040326l38ee3d29hec3fa3d085ecd86@mail.gmail.com> Message-ID: Hi? Nafise, I think you can increase wannier_plot_supercell to 3 . it really does matter with isosurface's shape of wannier function. On Tue, Mar 4, 2008 at 12:26 PM, nafise rezaei wrote: > Dear Nicola, > i'm sorry,i donot know mail body is limited. > for GaAs, > first i run scf and nscf [ 1)espresso-3.2.3/bin/pw.x [2)espresso-3.2.3/bin/pw.x INPUT files for these are: > FOR SCF: > &control > prefix='GaAs', > pseudo_dir = '/home/rezaei/espresso-3.2.3/pseudo/', > outdir='/scratch/rezaei/tmp/GaAs/' > / > &system > ibrav= 2, celldm(1) =10.734, nat= 2, ntyp= 2, > ecutwfc = 50.0, > > / > &electrons > conv_thr = 1.0d-12 > / > ATOMIC_SPECIES > Ga 69.72 Ga.pz-bhs.UPF > As 74.922 As.gon.UPF > ATOMIC_POSITIONS > Ga 0.00 0.00 0.00 > As 0.25 0.25 0.25 > K_POINTS {automatic} > 10 10 10 1 1 1 > > > FOR NSCF > &control > calculation='nscf' > prefix='GaAs', > pseudo_dir = '/home/rezaei/espresso-3.2.3/pseudo/', > outdir='/scratch/rezaei/tmp/GaAs/' > / > &system > ibrav= 2, celldm(1) =10.734, nat= 2, ntyp= 2, > ecutwfc = 50.0, > / > &electrons > conv_thr = 1.0d-12 > / > ATOMIC_SPECIES > Ga 69.72 Ga.pz-bhs.UPF > As 74.922 As.gon.UPF > > ATOMIC_POSITIONS > Ga 0.00 0.00 0.00 > As 0.25 0.25 0.25 > K_POINTS {crystal} > 0.00000000 0.00000000 0.00000000 1.562500e-02 > 0.00000000 0.00000000 0.25000000 1.562500e-02 > 0.00000000 0.00000000 0.50000000 1.562500e-02 > 0.00000000 0.00000000 0.75000000 1.562500e-02 > 0.00000000 0.25000000 0.00000000 1.562500e-02 > 0.00000000 0.25000000 0.25000000 1.562500e-02 > ............ > .......... regular k-point grid is 4*4*4 > > > > 2) i run [wannier90-1.1/wannier90.x -pp gaas] > my INPUT file (gaas.win) for wannier is > num_wann = 4 > num_iter = 500 > length_unit = bohr > ! SYSTEM > begin unit_cell_cart > bohr > -5.367 0.000 5.367 > 0.000 5.367 5.367 > -5.367 5.367 0.000 > end unit_cell_cart > > begin atoms_frac > Ga 0.00 0.00 0.00 > As 0.25 0.25 0.25 > end atoms_frac > > begin projections > As:sp3 > end projections > ! wannier_plot = true > ! restart = plot > ! bands_plot = true > ! begin kpoint_path > ! L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 > ! G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 > ! X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 > ! K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 > ! end kpoint_path > > ! KPOINTS > 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 > ....... > .......... > 3) i run pw2wan [espresso-3.2.3/bin/pw2wannier90.x gaas.pw2wan is > &inputpp > outdir = '/scratch/rezaei/tmp/GaAs/' > prefix = 'GaAs' > seedname = 'gaas' > write_amn = .true. > write_mmn = .true. > write_unk = .true. > / > 4)then i run [wannier90-1.1/wannier90.x gaas] > 5) then i add wannier_plot = TRUE > 6) generat four file *.xsf > i plot them . [xcrysden --xscf gaas_ooo1.xsf] > shape of wannier function for gaas_ooo1.xsf (isovalue=0.095 ) i have > attached. > why it isnot similar to your shape of wannier function?? > i also had 4,5,6 steps for wannier90-1.1/example/example but shape isnot > to your shape of hompage? > these shape also attached.(isovalue is 0.5) > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: From nafiserb at gmail.com Mon Mar 10 07:46:33 2008 From: nafiserb at gmail.com (nafise rezaei) Date: Mon, 10 Mar 2008 10:16:33 +0330 Subject: [Wannier] halfmetal Message-ID: <785b26a90803092346u3a7caeeak8ea1ba8c6882d392@mail.gmail.com> Dear all, my case is halfmetal, how should be i work?and how can i choose centers of projections? for this state , number of filled bands in up and down states isnot equal.my case is CrAs.in down state 4 bands have filled.then over of energy gap i have some state that are unoccupied. but in the up state 10 bands have filled. when i want to gain 10 wannier functions for up and down states,is for down spin using disentanglement procedure,or for both of up-down states?for which states i specify dis_froz_max? Best regards, -------------- next part -------------- An HTML attachment was scrubbed... URL: From nafiserb at gmail.com Mon Mar 10 13:25:19 2008 From: nafiserb at gmail.com (nafise rezaei) Date: Mon, 10 Mar 2008 16:55:19 +0430 Subject: [Wannier] halfmetal Message-ID: <785b26a90803100525x6ea56475r78541c0ea171c16@mail.gmail.com> Dear Young-Su, Half metals are ferromagnets with only one type of conduction electron, either spin up, ?, or spin down, ?. My system is CrAs, and band structure of it is attached.bandstructrue For up spin I have 10 bands(some of these is filled and some of is partially filled). For down spin channel 4bands is occupied .how many wannier functions I should be choose? For down spin for 5 or more wannier I should be using disentangle procedure, but for up spin isnot necessary using disentangle for 10 wannier.(in the nscf I have 14 bands(nbnd=14),that 4 of these is bands for semicore states,I exclude these .) Best regards. -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: final_dn.jpg Type: image/jpeg Size: 35965 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: final_up.jpg Type: image/jpeg Size: 37195 bytes Desc: not available URL: From nafiserb at gmail.com Sat Mar 15 10:28:30 2008 From: nafiserb at gmail.com (nafise rezaei) Date: Sat, 15 Mar 2008 12:58:30 +0330 Subject: [Wannier] MLWF real Message-ID: <785b26a90803150228t72e06392vdd49825e96152c7b@mail.gmail.com> Dear all, Thanks for your reply.how can I understand wannier( that i gain ) is real? with plot them?how?? Best regards, From a.mostofi at imperial.ac.uk Wed Mar 19 00:56:08 2008 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Tue, 18 Mar 2008 23:56:08 +0000 Subject: [Wannier] MLWF real In-Reply-To: <785b26a90803150228t72e06392vdd49825e96152c7b@mail.gmail.com> References: <785b26a90803150228t72e06392vdd49825e96152c7b@mail.gmail.com> Message-ID: <47E05698.5090803@imperial.ac.uk> Dear Nafise Have you looked at the Wannier90 Tutorial? There are several examples on how to plot MLWF. The "reality" of the MLWF are reported in the output file when plotting is requested. Arash -- :------------------------------------------------------------: : Dr. Arash A. Mostofi :: a.mostofi at imperial.ac.uk : : Lecturer and RCUK Fellow :: : : Depts. of Materials & Physics :: : : Imperial College London :: T +44 (0)207 594 6753 : : London SW7 2AZ, United Kingdom :: F +44 (0)207 594 6757 : :------- http://www.cmth.ph.ic.ac.uk/people/a.mostofi -------: nafise rezaei wrote: > Dear all, > > Thanks for your reply.how can I understand wannier( that i gain ) is real? > with plot them?how?? > > > > Best regards, > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier