From ch-wang at outlook.com Sun Apr 2 11:36:49 2017 From: ch-wang at outlook.com (Chong Wang) Date: Sun, 2 Apr 2017 09:36:49 +0000 Subject: [Wannier] spin information of Wannier functions In-Reply-To: References: , , Message-ID: Hi Shu-Ting and everyone else: I think I figured out what happened. If we do not use spinor feature in wannier90 but include spin orbit coupling in ab initio calculations, Steepest-descent minimization does not mix spin up and spin down. Thus, the orbitals keep their spin information. For vasp, it is first half up, second half down; for quantum espresso, it is odd up, even down. Best! Chong ________________________________ From: Wannier on behalf of Chong Wang Sent: Friday, March 24, 2017 10:34:57 AM To: Shu-Ting Pi Cc: wannier at quantum-espresso.org Subject: Re: [Wannier] spin information of Wannier functions Hi Shu-Ting, Here's an output example: WF centre and spread 1 ( 0.000003, 1.907315, 7.573554 ) 1.90180781 WF centre and spread 2 ( 0.000009, 1.957394, 7.573599 ) 2.18257344 WF centre and spread 3 ( -0.000006, 1.874192, 7.573602 ) 2.17989134 WF centre and spread 4 ( 0.000016, 2.066193, 7.573556 ) 2.11466608 WF centre and spread 5 ( -0.000007, 1.776180, 7.573554 ) 2.12950677 WF centre and spread 6 ( 0.000070, -0.021664, 9.431685 ) 2.06812234 WF centre and spread 7 ( -0.000054, -0.014828, 9.236149 ) 2.16741854 WF centre and spread 8 ( -0.000000, 0.035818, 9.238267 ) 2.16653129 WF centre and spread 9 ( 0.000005, -0.021648, 5.715520 ) 2.06808173 WF centre and spread 10 ( -0.000012, -0.014840, 5.911021 ) 2.16732828 WF centre and spread 11 ( 0.000001, 0.035807, 5.908902 ) 2.16651165 WF centre and spread 12 ( 0.000017, 1.907317, 7.573556 ) 1.90176869 WF centre and spread 13 ( -0.000005, 1.957394, 7.573599 ) 2.18256299 WF centre and spread 14 ( 0.000001, 1.874187, 7.573597 ) 2.17988107 WF centre and spread 15 ( 0.000041, 2.066188, 7.573565 ) 2.11463312 WF centre and spread 16 ( -0.000049, 1.776183, 7.573547 ) 2.12949448 WF centre and spread 17 ( -0.000012, -0.021646, 9.431696 ) 2.06811215 WF centre and spread 18 ( 0.000014, -0.014842, 9.236153 ) 2.16738956 WF centre and spread 19 ( -0.000000, 0.035808, 9.238272 ) 2.16654910 WF centre and spread 20 ( 0.000064, -0.021570, 5.715492 ) 2.06802554 WF centre and spread 21 ( -0.000057, -0.014845, 5.911027 ) 2.16728596 WF centre and spread 22 ( 0.000003, 0.035764, 5.908914 ) 2.16648206 >From WF center and spread, It seems to be first half up and second half down. Also, since you said you did a lot of test, does the spin information extracted from .spin file agree with some simple rule like "odd for up, even for down"? Best. Chong ________________________________ From: Shu-Ting Pi Sent: Friday, March 24, 2017 9:25:17 AM To: Chong Wang Cc: wannier at quantum-espresso.org Subject: Re: [Wannier] spin information of Wannier functions Hello, "And first half of the Wannier functions are spin up while second half are spin down." I'm pretty sure it is a wrong statement ! I did a lot test and I don't think it works. In some cases, spin up and down can be identified by time-reversal symmetry in SOC calculation. However, even if it works, they are usually arranged as "odd for up, even for down". Actually, in most cases, you cannot extract any information about spin without .spn file. Best, Shu-Ting On Thu, Mar 23, 2017 at 6:04 PM, Chong Wang > wrote: Hi, I am told that in the presence of spin-orbit coupling, the Wannier functions generated by Wannier90 package are eigenstates of s_z (spin operator in the z direction), even without a .spn input file. And first half of the Wannier functions are spin up while second half are spin down. As far as I am concerned, Wannier90 package does not know anything about spin if .spn files are not present. Then why Wannier functions should end up to be eigenstates of s_z? Chong Wang Institute of Advanced Study, Tsinghua University _______________________________________________ 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 jonathan.yates at materials.ox.ac.uk Sun Apr 2 12:12:30 2017 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Sun, 2 Apr 2017 10:12:30 +0000 Subject: [Wannier] spin information of Wannier functions In-Reply-To: References: , , Message-ID: <936AABA6-08C8-4929-B0AB-E1D9D868AA22@materials.ox.ac.uk> On 2 Apr 2017, at 10:36, Chong Wang wrote: > Hi Shu-Ting and everyone else: > > I think I figured out what happened. > > If we do not use spinor feature in wannier90 but include spin orbit coupling in ab initio calculations, Steepest-descent minimization does not mix spin up and spin down. Thus, the orbitals keep their spin information. This is not correct. The spinor keyword in wannier90 only changes how the projections are written (and also in some of the postw90 routines for deciding how to occupy the bands i.e. it sets the value of the variable num_elec_per_state). It has no effect on the wannierisation procedure. What is likely is that the minimisation does not change much the spin character of the WF from the initial projections. So your observation is roughly true. But this not imposed anywhere - and without checking you cannot be sure. We did once try an alternative procedure of first dividing the bands into two subspaces (roughly corresponding to spin up and spin down), and then minimising each space separately. The results were very close to minimising all the bands together. For this reason we didn?t include this in the main code. see https://doi.org/10.1103/PhysRevB.74.195118 There might be cases in which this approach would be useful. 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 riemann.derakhshan at gmail.com Tue Apr 4 10:43:00 2017 From: riemann.derakhshan at gmail.com (Riemann Derakhshan) Date: Tue, 4 Apr 2017 13:13:00 +0430 Subject: [Wannier] missing Wannier functions Message-ID: Dear Wannier90 Developers and Users, I want to do symmetry-adapted wannierization for graphene as a toy example, So I've created input files same as example22. Now, by running the command " mpirun -np 4 pw2wannier90.x < Gr.pw2wan > Gr.pw2wan.out" I've faced with this error: ---------------- *** Compute DMN ---------------- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine compute_dmn (1): Error: missing Wannier functions, see the output. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... It would be a great help if You give me any guidance which where I did make a mistake? Any help is appreciated. Sincerely Yours Riemann -- Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran Sent with Mailtrack <#> -------------- next part -------------- An HTML attachment was scrubbed... URL: From hajiheidari.faride at gmail.com Wed Apr 5 14:08:34 2017 From: hajiheidari.faride at gmail.com (Faride Hajiheidari) Date: Wed, 5 Apr 2017 14:08:34 +0200 Subject: [Wannier] system size limits for the transport calculation with Wannier90 Message-ID: Dear all, I would like to start the transport calculations with Wannier90. My systems are double-walled carbon nanotubes (DWCNTs) with the maximum 500 atoms per unit cell. My question is if there is a limit size for the system that can be studied by Wannier90 approach in the most efficient way. Many thanks in advance, Farideh --------------------------------- Farideh Hajiheidari RWTH Aachen University Institute for theoretical solid state physics -------------- next part -------------- An HTML attachment was scrubbed... URL: From riemann.derakhshan at gmail.com Wed Apr 5 14:10:29 2017 From: riemann.derakhshan at gmail.com (Riemann Derakhshan) Date: Wed, 5 Apr 2017 16:40:29 +0430 Subject: [Wannier] symmetrize_ukirr: not converged Message-ID: Dear wannier90 developers and users, I'm running symmetry adaptive calculations for graphene, in the last step of calculation by running the command "wannier90.x Gr ", I've faced with this error: symmetrize_ukirr: not converged Error: examine the output/error file for details Would You do a favor by providing me with any guidance to fix it? any help is appreciated. also herewith I've attached my input file for Your consideration. -- Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran Sent with Mailtrack <#> -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Gr-scf.in Type: application/octet-stream Size: 1146 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Gr-nscf.in Type: application/octet-stream Size: 8655 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Gr.pw2wan Type: application/octet-stream Size: 208 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Gr.win Type: application/octet-stream Size: 6711 bytes Desc: not available URL: From hajiheidari.faride at gmail.com Thu Apr 6 10:14:09 2017 From: hajiheidari.faride at gmail.com (Faride Hajiheidari) Date: Thu, 6 Apr 2017 10:14:09 +0200 Subject: [Wannier] system size limits for the transport calculation with Wannier90 Message-ID: Dear all, I would like to start the transport calculations with Wannier90. My systems are double-walled carbon nanotubes (DWCNTs) with the maximum 500 atoms per unit cell. My question is if there is a limit size for the system that can be studied by Wannier90 approach in the most efficient way. Many thanks in advance, Farideh --------------------------------- Farideh Hajiheidari RWTH Aachen University Institute for theoretical solid state physics -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Thu Apr 6 10:50:38 2017 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Thu, 6 Apr 2017 08:50:38 +0000 Subject: [Wannier] Defining projections for a system In-Reply-To: References: Message-ID: <2A7680C0-CB7E-452B-A2D3-06F6A1A180FF@ic.ac.uk> Dear Ghadiyali, Our experience is that when computing Wannier functions for an isolated set of bands, setting the projections to ?random? usually works just fine - in other words the minimisation is fairly robust to the initial guess for the WFs. When computing WFs for entangled bands, this is less true and it is usually important to provide both a set of projection centres that correspond to your chemical intuition for where the final WFs might be, and to adjust the frozen/inner and outer energy windows appropriately to include the states that are needed in the final subspace. At the moment this needs some trial and error and experience, but we intend to work actively in the very near future on improving and automating this aspect. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, Thomas Young Centre @Imperial Imperial College London On 31 Mar 2017, at 10:19, Mohammed Ghadiyali > wrote: Hi All, I 'm trying to learn, how to use Wannier90 interface with Quantum ESPRESSO. The tutorial provided is great but I 'm not able to understand as how to define the projections for a given system. Is there any general guide lines or rules to follow. What as of now I understood is that the projections help to converge the system, but that it self is a question of how? Regards, Ghadiyali Mohammed Kader, 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 a.mostofi at imperial.ac.uk Thu Apr 6 12:18:43 2017 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Thu, 6 Apr 2017 10:18:43 +0000 Subject: [Wannier] system size limits for the transport calculation with Wannier90 In-Reply-To: References: Message-ID: Dear Farideh, There are several points at which limitations may apply: + The underlying electronic structure calculation: a 500 atom DFT simulation would need significant computational resources + Generating the Wannier function basis: for transport calculations you would most likely want to use the disentanglement algorithms to obtain an atom-centred WF basis; for a 500 atom system I expect that this would need some careful thought and effort to do successfully (see my earlier post about projections and energy windows) + Computing the quantum conductance: the matrix operations (in particular the matrix inversions) in the Landauer transport code are not parallelised yet so the amount of memory attached to your processor will determine whether this is possible. A 500 atom ?conductor? region, assuming 4 Wannier functions per atom, would give you a 2,000 x 2,000 matrix to be inverted for example. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory and Simulation of Materials Imperial College London On 5 Apr 2017, at 14:08, Faride Hajiheidari > wrote: Dear all, I would like to start the transport calculations with Wannier90. My systems are double-walled carbon nanotubes (DWCNTs) with the maximum 500 atoms per unit cell. My question is if there is a limit size for the system that can be studied by Wannier90 approach in the most efficient way. Many thanks in advance, Farideh --------------------------------- Farideh Hajiheidari RWTH Aachen University Institute for theoretical solid state physics _______________________________________________ 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 nickpapior at gmail.com Thu Apr 6 14:45:49 2017 From: nickpapior at gmail.com (Nick Papior) Date: Thu, 6 Apr 2017 14:45:49 +0200 Subject: [Wannier] system size limits for the transport calculation with Wannier90 In-Reply-To: References:

Message-ID: Dear Farideh, If you need to perform really large scale transport calculations I can also refer to TBtrans (part of the SIESTA DFT suite). TBtrans is now a "stand-alone" program capable of calculating transport of user-defined tight-binding parameter sets (and also phonon transport). It implements highly efficient algorithms (only sub-diagonal matrix operations, no full matrix operations) and is furthermore capable of calculating bond-currents among many other things. Currently you can use sisl (https://github.com/zerothi/sisl) to read in the tight-binding hamiltonian from Wannier90 output (*_hr.dat), and from there write it to a readable format for TBtrans. TBtrans and its capabilities are recently published in this paper (see Sec. 4): http://www.sciencedirect.com/science/article/pii/S001046551630306X which also highlights that it is capable of N>=1 electrode calculations, if so desired. Thus using Wannier90 to generate tight-binding sets for N-electrode transport calculations is possible. Due to TBtrans efficiency we are periodically doing calculations of tight-binding systems exceeding 400,000 orbitals (the capabilities are system-shape dependent) for bond-current calculations, and >1,000,000 orbitals for transport-only calculations. Also, TBtrans is hybrid parallelised using MPI + OpenMP. Disclaimer, I am the developer of the latest TBtrans and sisl. Hope this may help you if needed. 2017-04-06 12:18 GMT+02:00 Mostofi, Arash : > Dear Farideh, > > There are several points at which limitations may apply: > > + The underlying electronic structure calculation: a 500 atom DFT > simulation would need significant computational resources > > + Generating the Wannier function basis: for transport calculations you > would most likely want to use the disentanglement algorithms to obtain an > atom-centred WF basis; for a 500 atom system I expect that this would need > some careful thought and effort to do successfully (see my earlier post > about projections and energy windows) > > + Computing the quantum conductance: the matrix operations (in particular > the matrix inversions) in the Landauer transport code are not parallelised > yet so the amount of memory attached to your processor will determine > whether this is possible. A 500 atom ?conductor? region, assuming 4 Wannier > functions per atom, would give you a 2,000 x 2,000 matrix to be inverted > for example. > > Best wishes, > > Arash > > ? > Arash Mostofi ? www.mostofigroup.org > Director, CDT in Theory and Simulation of Materials > Imperial College London > > > > On 5 Apr 2017, at 14:08, Faride Hajiheidari > wrote: > > Dear all, > > I would like to start the transport calculations with Wannier90. My > systems are double-walled carbon nanotubes (DWCNTs) with the maximum 500 > atoms per unit cell. > My question is if there is a limit size for the system that can be studied > by Wannier90 approach in the most efficient way. > > > Many thanks in advance, > Farideh > > > > --------------------------------- > Farideh Hajiheidari > RWTH Aachen University > Institute for theoretical solid state physics > > _______________________________________________ > 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 > > -- Kind regards Nick -------------- next part -------------- An HTML attachment was scrubbed... URL: From oarcelus at hotmail.com Thu Apr 6 15:14:14 2017 From: oarcelus at hotmail.com (Oier Arcelus) Date: Thu, 6 Apr 2017 13:14:14 +0000 Subject: [Wannier] Symmetry adapted wannier functions Message-ID: Dear All, I am trying to calculate symmetry adapted wannier functions in order to get my wannier functions of a concrete subset of bands centered at the exact atomic positions. I run pw2wannier and get the .amn .dmn. mmn. and .eig files, and then run wannier.x with the site_symmetry = .true. tag. When I calculate the interpolated band structure the match is almost perfect with the original bandstructure. However when I plot the wannier functions, both symmetry- and non-symmetry adapted wannier functions look almost the same, and indeed the centers of my WFs are not the same as the atomic positions in the symmetry adapted case. Looking at the .dmn file it looks like wannier90 idoes not detect the symmetry of the structure as the header of the file is the following. Created on 28Mar2017 at 13:52:43 170 1 40 40 . . . You can see that the amount of symmetry operations is 1, which is not okey (I have a structure with spatial group Pnma). Also the amount of irreducible k-points is 40, and from the QE calculation I can find that taking the symmetry into account is 18. Am I missing something? Best regards, Oier. -------------- next part -------------- An HTML attachment was scrubbed... URL: From vh261281 at dal.ca Thu Apr 6 23:41:42 2017 From: vh261281 at dal.ca (Vahid Askarpour) Date: Thu, 6 Apr 2017 21:41:42 +0000 Subject: [Wannier] Interpolation of u_nk unto a generic k-point Message-ID: <7463D4F8-7EF3-4445-AD60-6DABD1C23BCD@dal.ca> Dear Wannier Community, The geninterp routine interpolates the energies for a generic k-point. Is it possible for Wannier90 to interpolate the u_nk (periodic part of the Bloch states) from a regular coarse grid defined in the non self-consistent calculation unto a generic k-point? If not, where would be the best place in the code to implement such a calculation? Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada -------------- next part -------------- An HTML attachment was scrubbed... URL: From nicola.marzari at epfl.ch Fri Apr 7 09:15:50 2017 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Fri, 7 Apr 2017 09:15:50 +0200 Subject: [Wannier] Interpolation of u_nk unto a generic k-point In-Reply-To: <7463D4F8-7EF3-4445-AD60-6DABD1C23BCD@dal.ca> References: <7463D4F8-7EF3-4445-AD60-6DABD1C23BCD@dal.ca> Message-ID: <9bcf82e0-cc5f-1072-9477-32aabf2b9499@epfl.ch> Well, I guess you never (?) need the u_nk, but expectation values calculated on them - be it the energy or other quantities. What would you need an arbitrary u_nk for? nicola On 06/04/2017 23:41, Vahid Askarpour wrote: > Dear Wannier Community, > > The geninterp routine interpolates the energies for a generic k-point. > Is it possible for Wannier90 to interpolate the u_nk (periodic part of > the Bloch states) from a regular coarse grid defined in the non > self-consistent calculation unto a generic k-point? > > If not, where would be the best place in the code to implement such a > calculation? > > Thank you, > > Vahid > > Vahid Askarpour > Department of Physics and Atmospheric Science > Dalhousie University, > Halifax, NS, Canada > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project From vh261281 at dal.ca Fri Apr 7 14:44:09 2017 From: vh261281 at dal.ca (Vahid Askarpour) Date: Fri, 7 Apr 2017 12:44:09 +0000 Subject: [Wannier] Interpolation of u_nk unto a generic k-point In-Reply-To: <9bcf82e0-cc5f-1072-9477-32aabf2b9499@epfl.ch> References: <7463D4F8-7EF3-4445-AD60-6DABD1C23BCD@dal.ca> <9bcf82e0-cc5f-1072-9477-32aabf2b9499@epfl.ch> Message-ID: <04B6807E-D4F8-46FD-A89D-1C5087AFC0BE@dal.ca> Dear Professor Marzari, I am attempting to implement a routine into EPW for calculating impurity scattering rates. The routine is outlined in Europhysics Letters, 109, 57006,2015 for silicon and requires the calculation of the the overlap integral u*_k?(r)u_k(r)dr^3 for a dense k-grid, where the u_k is the periodic part of the Bloch state. The latest version of the Wannier code calculates the M_mn matrix elements for any pair of the k-points on the coarse grid using the nnkpts parameter. However, I need to find M_mn for dense grids around 100x100x100. Such a dense grid is needed for convergence of the impurity scattering rates in Si. That requires running the non self-consistent calculations for such a dense grid, which is expensive. So I was hoping to use Wannier interpolation to interpolate either the u_k (or the M_mn?s) from a coarse unto a fine grid (this can be done on the fly so there is no need to store all the interpolated u_k?s) inside EPW. I can then output the M_mn for the dense k-grid. I would appreciate any suggestions you may have for such an implementation. Thank you, Vahid > On Apr 7, 2017, at 4:15 AM, Nicola Marzari wrote: > > > > Well, I guess you never (?) need the u_nk, but expectation values > calculated on them - be it the energy or other quantities. What would > you need an arbitrary u_nk for? > > nicola > > > On 06/04/2017 23:41, Vahid Askarpour wrote: >> Dear Wannier Community, >> >> The geninterp routine interpolates the energies for a generic k-point. >> Is it possible for Wannier90 to interpolate the u_nk (periodic part of >> the Bloch states) from a regular coarse grid defined in the non >> self-consistent calculation unto a generic k-point? >> >> If not, where would be the best place in the code to implement such a >> calculation? >> >> Thank you, >> >> Vahid >> >> Vahid Askarpour >> Department of Physics and Atmospheric Science >> Dalhousie University, >> Halifax, NS, Canada >> >> >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier >> > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project From hl432 at cam.ac.uk Fri Apr 7 18:32:17 2017 From: hl432 at cam.ac.uk (Haichang Lu) Date: Fri, 07 Apr 2017 17:32:17 +0100 Subject: [Wannier] 2D material transport calculation Message-ID: <24a877b5643b179ba6a53e295964d1bb@cam.ac.uk> Dear all, I am trying to calculate the transport properties of a 2D materials. However, there is no instruction on how to specify a direction that electron run. Below is my input file, and it render an error: 1-d lattice vector not defined wannier 90. Could you tell me what is wrong with that? I am trying to calculate conductance in two different directions using wannier90. Is that feasible or wannier90 can only chain like or nanoribbon? Many Thanks. ! Electrons num_bands = 45 num_wann = 32 conv_tol = 1.0e-6 conv_window = 20 !translate_home_cell = .true. ! Disentanglement !dis_win_min = -8.0 !dis_win_max = 70.0 !dis_froz_min = -8.0 !dis_froz_max = 30.0 !dis_conv_tol = 1.0d-9 !dis_conv_window = 20 guiding_centres = .true. num_print_cycles = 10 spinors = .false. ! Post-processing wannier_plot = .true. # Transport transport = .true. transport_mode = bulk !tran_read_ht = .false. tran_write_ht = .true. one_dim_axis = x fermi_energy = 0 tran_win_min = -6 tran_win_max = 6 tran_energy_step = 0.01 translation_centre_frac = 0.5 0.5 0.5 !tran_num_cell_ll = 2 !tran_num_ll = 100 dist_cutoff = 13.35 dist_cutoff_mode = two_dim ! SYSTEM begin unit_cell_cart Ang 6.196599953694112 -3.577608651325716 0.000000000000000 0.000000000000000 7.155217302651435 0.000000000000000 0.000000000000000 0.000000000000000 29.999999914694563 end unit_cell_cart ! KPOINTS mp_grid : 3 3 1 gamma_only = .false. begin kpoints 0.00000000 0.00000000 0.00000000 0.00000000 0.33333333 0.00000000 0.00000000 0.66666667 0.00000000 0.33333333 0.00000000 0.00000000 0.33333333 0.33333333 0.00000000 0.33333333 0.66666667 0.00000000 0.66666667 0.00000000 0.00000000 0.66666667 0.33333333 0.00000000 0.66666667 0.66666667 0.00000000 end kpoints begin atoms_frac C 0.4524510455382242 -0.0950979089235518 0.5000000000000002 C 0.0950979089235518 0.5475489544617761 0.5000000000000002 C -0.5475489544617760 -0.4524510455382244 0.5000000000000002 C 0.4413224722092900 0.2206612361046451 0.5000000000000002 C -0.2206612361046450 0.2206612361046450 0.5000000000000002 C -0.2206612361046450 -0.4413224722092901 0.5000000000000002 N 0.3369265908715313 0.0052109397947278 0.5000000000000002 N -0.0052109397947278 0.3317156510768036 0.5000000000000002 N -0.3317156510768036 -0.3369265908715314 0.5000000000000002 N -0.0052109397947278 -0.3369265908715314 0.5000000000000002 N -0.3317156510768036 0.0052109397947278 0.5000000000000002 N 0.3369265908715313 0.3317156510768036 0.5000000000000002 N 0.6666666666666667 0.3333333333333334 0.5000000000000001 N 0.3333333333333335 0.6666666666666669 0.5000000000000001 end atoms_frac begin projections random end projections -- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 From a.mostofi at imperial.ac.uk Sun Apr 9 18:44:50 2017 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Sun, 9 Apr 2017 16:44:50 +0000 Subject: [Wannier] 2D material transport calculation In-Reply-To: <24a877b5643b179ba6a53e295964d1bb@cam.ac.uk> References: <24a877b5643b179ba6a53e295964d1bb@cam.ac.uk> Message-ID: <8C1BA176-CA1C-4D6F-8AD4-DD80384DB072@ic.ac.uk> Dear Haichang, At the moment quantum transport calculations are restricted to the case of quasi-one-dimensional systems such as wires, nanotubes, nanoribbons etc. As mentioned in an earlier post this month, however, you can use the real-space Hamiltonian from a Wannier90 calculation in other transport codes that have a wider range of functionalities for quantum transport simulations. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory and Simulation of Materials Imperial College London On 7 Apr 2017, at 17:32, Haichang Lu > wrote: Dear all, I am trying to calculate the transport properties of a 2D materials. However, there is no instruction on how to specify a direction that electron run. Below is my input file, and it render an error: 1-d lattice vector not defined wannier 90. Could you tell me what is wrong with that? I am trying to calculate conductance in two different directions using wannier90. Is that feasible or wannier90 can only chain like or nanoribbon? Many Thanks. ! Electrons num_bands = 45 num_wann = 32 conv_tol = 1.0e-6 conv_window = 20 !translate_home_cell = .true. ! Disentanglement !dis_win_min = -8.0 !dis_win_max = 70.0 !dis_froz_min = -8.0 !dis_froz_max = 30.0 !dis_conv_tol = 1.0d-9 !dis_conv_window = 20 guiding_centres = .true. num_print_cycles = 10 spinors = .false. ! Post-processing wannier_plot = .true. # Transport transport = .true. transport_mode = bulk !tran_read_ht = .false. tran_write_ht = .true. one_dim_axis = x fermi_energy = 0 tran_win_min = -6 tran_win_max = 6 tran_energy_step = 0.01 translation_centre_frac = 0.5 0.5 0.5 !tran_num_cell_ll = 2 !tran_num_ll = 100 dist_cutoff = 13.35 dist_cutoff_mode = two_dim ! SYSTEM begin unit_cell_cart Ang 6.196599953694112 -3.577608651325716 0.000000000000000 0.000000000000000 7.155217302651435 0.000000000000000 0.000000000000000 0.000000000000000 29.999999914694563 end unit_cell_cart ! KPOINTS mp_grid : 3 3 1 gamma_only = .false. begin kpoints 0.00000000 0.00000000 0.00000000 0.00000000 0.33333333 0.00000000 0.00000000 0.66666667 0.00000000 0.33333333 0.00000000 0.00000000 0.33333333 0.33333333 0.00000000 0.33333333 0.66666667 0.00000000 0.66666667 0.00000000 0.00000000 0.66666667 0.33333333 0.00000000 0.66666667 0.66666667 0.00000000 end kpoints begin atoms_frac C 0.4524510455382242 -0.0950979089235518 0.5000000000000002 C 0.0950979089235518 0.5475489544617761 0.5000000000000002 C -0.5475489544617760 -0.4524510455382244 0.5000000000000002 C 0.4413224722092900 0.2206612361046451 0.5000000000000002 C -0.2206612361046450 0.2206612361046450 0.5000000000000002 C -0.2206612361046450 -0.4413224722092901 0.5000000000000002 N 0.3369265908715313 0.0052109397947278 0.5000000000000002 N -0.0052109397947278 0.3317156510768036 0.5000000000000002 N -0.3317156510768036 -0.3369265908715314 0.5000000000000002 N -0.0052109397947278 -0.3369265908715314 0.5000000000000002 N -0.3317156510768036 0.0052109397947278 0.5000000000000002 N 0.3369265908715313 0.3317156510768036 0.5000000000000002 N 0.6666666666666667 0.3333333333333334 0.5000000000000001 N 0.3333333333333335 0.6666666666666669 0.5000000000000001 end atoms_frac begin projections random end projections -- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 _______________________________________________ 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 szaboa at iis.ee.ethz.ch Mon Apr 10 09:23:57 2017 From: szaboa at iis.ee.ethz.ch (szaboa) Date: Mon, 10 Apr 2017 09:23:57 +0200 Subject: [Wannier] 2D material transport calculation In-Reply-To: <8C1BA176-CA1C-4D6F-8AD4-DD80384DB072@ic.ac.uk> References: <24a877b5643b179ba6a53e295964d1bb@cam.ac.uk> <8C1BA176-CA1C-4D6F-8AD4-DD80384DB072@ic.ac.uk> Message-ID: <6b6f70212da70292582545a9ce2b9cde@iis.ee.ethz.ch> Dear Haichang, let me advertise my thesis that focuses on what Arash just explained: doing transport simulations in 2D materials by utilizing the real-space Hamiltonian from Wannier90 in a NEGF transport simulator. There is a "Fulltext" link to it on the following page: http://e-collection.library.ethz.ch/view/eth:49168 Best, Aron - Aron Szabo Integrated Systems Laboratory, ETH Zurich On 2017-04-09 18:44, Mostofi, Arash wrote: > Dear Haichang, > At the moment quantum transport calculations are restricted to the > case of quasi-one-dimensional systems such as wires, nanotubes, > nanoribbons etc. As mentioned in an earlier post this month, however, > you can use the real-space Hamiltonian from a Wannier90 calculation in > other transport codes that have a wider range of functionalities for > quantum transport simulations. > Best wishes, > Arash > > ? > Arash Mostofi ? www.mostofigroup.org [1] > Director, CDT in Theory and Simulation of Materials > Imperial College London > >> On 7 Apr 2017, at 17:32, Haichang Lu wrote: >> >> Dear all, >> I am trying to calculate the transport properties of a 2D materials. >> However, there is no instruction on how to specify a direction that >> electron run. >> Below is my input file, and it render an error: 1-d lattice vector >> not >> defined wannier 90. Could you tell me what is wrong with that? >> >> I am trying to calculate conductance in two different directions >> using >> wannier90. Is that feasible or wannier90 can only chain like or >> nanoribbon? >> >> Many Thanks. >> >> ! Electrons >> num_bands = 45 >> num_wann = 32 >> conv_tol = 1.0e-6 >> conv_window = 20 >> >> !translate_home_cell = .true. >> >> ! Disentanglement >> !dis_win_min = -8.0 >> !dis_win_max = 70.0 >> !dis_froz_min = -8.0 >> !dis_froz_max = 30.0 >> !dis_conv_tol = 1.0d-9 >> !dis_conv_window = 20 >> guiding_centres = .true. >> num_print_cycles = 10 >> spinors = .false. >> >> ! Post-processing >> wannier_plot = .true. >> >> # Transport >> transport = .true. >> transport_mode = bulk >> !tran_read_ht = .false. >> tran_write_ht = .true. >> one_dim_axis = x >> fermi_energy = 0 >> tran_win_min = -6 >> tran_win_max = 6 >> tran_energy_step = 0.01 >> translation_centre_frac = 0.5 0.5 0.5 >> !tran_num_cell_ll = 2 >> !tran_num_ll = 100 >> >> dist_cutoff = 13.35 >> dist_cutoff_mode = two_dim >> >> ! SYSTEM >> begin unit_cell_cart >> Ang >> 6.196599953694112 -3.577608651325716 0.000000000000000 >> 0.000000000000000 7.155217302651435 0.000000000000000 >> 0.000000000000000 0.000000000000000 29.999999914694563 >> end unit_cell_cart >> >> ! KPOINTS >> mp_grid : 3 3 1 >> gamma_only = .false. >> >> begin kpoints >> 0.00000000 0.00000000 0.00000000 >> 0.00000000 0.33333333 0.00000000 >> 0.00000000 0.66666667 0.00000000 >> 0.33333333 0.00000000 0.00000000 >> 0.33333333 0.33333333 0.00000000 >> 0.33333333 0.66666667 0.00000000 >> 0.66666667 0.00000000 0.00000000 >> 0.66666667 0.33333333 0.00000000 >> 0.66666667 0.66666667 0.00000000 >> end kpoints >> >> begin atoms_frac >> C 0.4524510455382242 -0.0950979089235518 0.5000000000000002 >> C 0.0950979089235518 0.5475489544617761 0.5000000000000002 >> C -0.5475489544617760 -0.4524510455382244 0.5000000000000002 >> C 0.4413224722092900 0.2206612361046451 0.5000000000000002 >> C -0.2206612361046450 0.2206612361046450 0.5000000000000002 >> C -0.2206612361046450 -0.4413224722092901 0.5000000000000002 >> N 0.3369265908715313 0.0052109397947278 0.5000000000000002 >> N -0.0052109397947278 0.3317156510768036 0.5000000000000002 >> N -0.3317156510768036 -0.3369265908715314 0.5000000000000002 >> N -0.0052109397947278 -0.3369265908715314 0.5000000000000002 >> N -0.3317156510768036 0.0052109397947278 0.5000000000000002 >> N 0.3369265908715313 0.3317156510768036 0.5000000000000002 >> N 0.6666666666666667 0.3333333333333334 0.5000000000000001 >> N 0.3333333333333335 0.6666666666666669 0.5000000000000001 >> end atoms_frac >> >> begin projections >> random >> end projections >> >> -- >> Haichang Lu >> Department of Engineering , University of Cambridge >> >> Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, >> Cambridge >> CB3 0FA, United Kingdom >> >> St. Edmund's college >> Tel: +44(0) 7778 392573 >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > > Links: > ------ > [1] http://www.mostofigroup.org > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier From ch-wang at outlook.com Thu Apr 13 13:39:27 2017 From: ch-wang at outlook.com (Chong Wang) Date: Thu, 13 Apr 2017 11:39:27 +0000 Subject: [Wannier] Inconsistency in seedname_r.dat and seedname.wout Message-ID: Hi, I notice that seedname_r.dat produced by Wannier90 2.1.0 seems to be inconsistent with seedname.wout. For example, in one calculation, I get: WF centre and spread 1 ( -0.000000, 1.829682, 7.132059 ) 1.94972060 WF centre and spread 2 ( 0.000000, 1.879503, 7.132054 ) 2.15240925 WF centre and spread 3 ( -0.000000, 1.796575, 7.132054 ) 2.15077501 WF centre and spread 4 ( -0.000000, 1.988540, 7.132058 ) 2.07926155 WF centre and spread 5 ( 0.000000, 1.698986, 7.132058 ) 2.09870481 WF centre and spread 6 ( -0.000000, -0.015018, 5.461046 ) 1.82823341 WF centre and spread 7 ( 0.000000, -0.026356, 5.623278 ) 1.77493050 WF centre and spread 8 ( -0.000000, 0.040588, 5.621861 ) 1.77620874 WF centre and spread 9 ( -0.000000, -0.015018, 8.803075 ) 1.82822697 WF centre and spread 10 ( 0.000000, -0.026358, 8.640822 ) 1.77493079 WF centre and spread 11 ( -0.000000, 0.040590, 8.642238 ) 1.77620887 Sum of centres and spreads ( -0.000000, 9.191713, 78.452604 ) 21.18961050 in seedname.wout. However, I get the following lines in seedname_r.dat: 0 0 0 1 1 -0.000000 0.000000 1.784722 0.000000 2.435314 -0.000000 0 0 0 2 2 0.000000 0.000000 1.830178 -0.000000 2.426941 -0.000000 0 0 0 3 3 -0.000000 -0.000000 1.745147 0.000000 2.426974 -0.000000 ... 0 0 0 7 7 0.000000 -0.000000 -0.026103 -0.000000 3.080720 0.000000 ... 0 0 0 9 9 -0.000000 -0.000000 -0.014892 0.000000 1.152574 -0.000000 ... I assume that WF centres should be but they are not. Am I missing anything? Chong Wang Institute for Advanced Study, Tsinghua Univeristy -------------- next part -------------- An HTML attachment was scrubbed... URL: From vh261281 at dal.ca Mon Apr 10 17:35:07 2017 From: vh261281 at dal.ca (Vahid Askarpour) Date: Mon, 10 Apr 2017 15:35:07 +0000 Subject: [Wannier] Interpolation of u_nk unto a generic k-point In-Reply-To: <04B6807E-D4F8-46FD-A89D-1C5087AFC0BE@dal.ca> References: <7463D4F8-7EF3-4445-AD60-6DABD1C23BCD@dal.ca> <9bcf82e0-cc5f-1072-9477-32aabf2b9499@epfl.ch> <04B6807E-D4F8-46FD-A89D-1C5087AFC0BE@dal.ca> Message-ID: <29D2A45B-2A6C-41A6-975A-C52A1F9D20EA@dal.ca> Dear Professor Marzari, I found a way to solve my problem. I first get the Wannier90 code to calculate the coarse grid M_mn matrix elements. Then I use some of the interpolation routines already in EPW to interpolate M_mn unto the Wannier basis and interpolate back unto the fine k-grid in the Bloch basis. This approach has been used by the EPW code for the overlap of el-ph matrix elements and electron and phonon energies. Best wishes, Vahid > On Apr 7, 2017, at 9:43 AM, Vahid Askarpour wrote: > > Dear Professor Marzari, > > I am attempting to implement a routine into EPW for calculating impurity scattering rates. The routine is outlined in Europhysics Letters, 109, 57006,2015 for silicon and requires the calculation of the the overlap integral u*_k?(r)u_k(r)dr^3 for a dense k-grid, where the u_k is the periodic part of the Bloch state. > > The latest version of the Wannier code calculates the M_mn matrix elements for any pair of the k-points on the coarse grid using the nnkpts parameter. However, I need to find M_mn for dense grids around 100x100x100. Such a dense grid is needed for convergence of the impurity scattering rates in Si. That requires running the non self-consistent calculations for such a dense grid, which is expensive. > > So I was hoping to use Wannier interpolation to interpolate either the u_k (or the M_mn?s) from a coarse unto a fine grid (this can be done on the fly so there is no need to store all the interpolated u_k?s) inside EPW. I can then output the M_mn for the dense k-grid. > > I would appreciate any suggestions you may have for such an implementation. > > Thank you, > > Vahid > >> On Apr 7, 2017, at 4:15 AM, Nicola Marzari wrote: >> >> >> >> Well, I guess you never (?) need the u_nk, but expectation values >> calculated on them - be it the energy or other quantities. What would >> you need an arbitrary u_nk for? >> >> nicola >> >> >> On 06/04/2017 23:41, Vahid Askarpour wrote: >>> Dear Wannier Community, >>> >>> The geninterp routine interpolates the energies for a generic k-point. >>> Is it possible for Wannier90 to interpolate the u_nk (periodic part of >>> the Bloch states) from a regular coarse grid defined in the non >>> self-consistent calculation unto a generic k-point? >>> >>> If not, where would be the best place in the code to implement such a >>> calculation? >>> >>> Thank you, >>> >>> Vahid >>> >>> Vahid Askarpour >>> Department of Physics and Atmospheric Science >>> Dalhousie University, >>> Halifax, NS, Canada >>> >>> >>> _______________________________________________ >>> Wannier mailing list >>> Wannier at quantum-espresso.org >>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier >>> >> >> -- >> ---------------------------------------------------------------------- >> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL >> Director, National Centre for Competence in Research NCCR MARVEL, EPFL >> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > From jonathan.yates at materials.ox.ac.uk Mon Apr 10 14:33:06 2017 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Mon, 10 Apr 2017 12:33:06 +0000 Subject: [Wannier] Interpolation of u_nk unto a generic k-point In-Reply-To: <04B6807E-D4F8-46FD-A89D-1C5087AFC0BE@dal.ca> References: <7463D4F8-7EF3-4445-AD60-6DABD1C23BCD@dal.ca> <9bcf82e0-cc5f-1072-9477-32aabf2b9499@epfl.ch> <04B6807E-D4F8-46FD-A89D-1C5087AFC0BE@dal.ca> Message-ID: On 7 Apr 2017, at 13:44, Vahid Askarpour wrote: > Dear Professor Marzari, > > I am attempting to implement a routine into EPW for calculating impurity scattering rates. The routine is outlined in Europhysics Letters, 109, 57006,2015 for silicon and requires the calculation of the the overlap integral u*_k?(r)u_k(r)dr^3 for a dense k-grid, where the u_k is the periodic part of the Bloch state. > > The latest version of the Wannier code calculates the M_mn matrix elements for any pair of the k-points on the coarse grid using the nnkpts parameter. However, I need to find M_mn for dense grids around 100x100x100. Such a dense grid is needed for convergence of the impurity scattering rates in Si. That requires running the non self-consistent calculations for such a dense grid, which is expensive. > > So I was hoping to use Wannier interpolation to interpolate either the u_k (or the M_mn?s) from a coarse unto a fine grid (this can be done on the fly so there is no need to store all the interpolated u_k?s) inside EPW. I can then output the M_mn for the dense k-grid. Vahid, Wannier interpolation of the u_k is almost certainly the wrong thing to do - it will be expensive. Probably the full planewave calculation will be faster (note: that?s a gut feeling, I haven?t worked it through). If you do just want the overlaps then look at Appendix B of Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation X Wang, JR Yates, I Souza, D Vanderbilt Physical Review B 74 (19), 195118 This is a way of interpolating the overlap matrix onto a fine grid. Note that we could choose our b to be arbitrarily small - and perhaps that doesn?t fit with your formalism. There is a linearisation in the formalism which is less good the larger b is. While we did implement these equations, the code to do it didn?t make its way into wannier90 - so you would need to code this yourself. 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 ch-wang at outlook.com Thu Apr 13 17:19:56 2017 From: ch-wang at outlook.com (Chong Wang) Date: Thu, 13 Apr 2017 15:19:56 +0000 Subject: [Wannier] Inconsistency in seedname_r.dat and seedname.wout Message-ID: Hi, I notice that seedname_r.dat produced by Wannier90 2.1.0 seems to be inconsistent with seedname.wout. For example, in one calculation, I get: WF centre and spread 1 ( -0.000000, 1.829682, 7.132059 ) 1.94972060 WF centre and spread 2 ( 0.000000, 1.879503, 7.132054 ) 2.15240925 WF centre and spread 3 ( -0.000000, 1.796575, 7.132054 ) 2.15077501 WF centre and spread 4 ( -0.000000, 1.988540, 7.132058 ) 2.07926155 WF centre and spread 5 ( 0.000000, 1.698986, 7.132058 ) 2.09870481 WF centre and spread 6 ( -0.000000, -0.015018, 5.461046 ) 1.82823341 WF centre and spread 7 ( 0.000000, -0.026356, 5.623278 ) 1.77493050 WF centre and spread 8 ( -0.000000, 0.040588, 5.621861 ) 1.77620874 WF centre and spread 9 ( -0.000000, -0.015018, 8.803075 ) 1.82822697 WF centre and spread 10 ( 0.000000, -0.026358, 8.640822 ) 1.77493079 WF centre and spread 11 ( -0.000000, 0.040590, 8.642238 ) 1.77620887 Sum of centres and spreads ( -0.000000, 9.191713, 78.452604 ) 21.18961050 in seedname.wout. However, I get the following lines in seedname_r.dat: 0 0 0 1 1 -0.000000 0.000000 1.784722 0.000000 2.435314 -0.000000 0 0 0 2 2 0.000000 0.000000 1.830178 -0.000000 2.426941 -0.000000 0 0 0 3 3 -0.000000 -0.000000 1.745147 0.000000 2.426974 -0.000000 ... 0 0 0 7 7 0.000000 -0.000000 -0.026103 -0.000000 3.080720 0.000000 ... 0 0 0 9 9 -0.000000 -0.000000 -0.014892 0.000000 1.152574 -0.000000 ... I assume that WF centres should be but they are not. Am I missing anything? Chong Wang Institute for Advanced Study, Tsinghua Univeristy -------------- next part -------------- An HTML attachment was scrubbed... URL: From hl432 at cam.ac.uk Tue Apr 25 12:49:04 2017 From: hl432 at cam.ac.uk (Haichang Lu) Date: Tue, 25 Apr 2017 11:49:04 +0100 Subject: [Wannier] write wfc file Message-ID: <2efeb4073c831f287261e74fa01fa6dc@cam.ac.uk> Dear all, I am using pw2wannier90.x to generate bloch state overlap. However, it said that error of opening seedname.wfc1 file in pw2wan.out. When calculating nscf, the wfc file is not written. However, the wfc file comes up during the calculation and disappear after it finished. I wonder why pw2wannier90 need wfc file and how can i write it? I use multiple processor in nscf calculation but pw2wannier90 can only do 1 single process calculation. Should I use 1 processor to generate only wfc1 file? Thanks -- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 From hl432 at cam.ac.uk Tue Apr 25 12:49:33 2017 From: hl432 at cam.ac.uk (Haichang Lu) Date: Tue, 25 Apr 2017 11:49:33 +0100 Subject: [Wannier] MPI Message-ID: Dear all, I found that serial calculation of wannier90 might be time consuming. However, wannier.x is serial executable. I wonder if there is way of calculate transport properties (quantum not boltzmann) using MPI executable file? -- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 From a.mostofi at imperial.ac.uk Tue Apr 25 15:51:08 2017 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Tue, 25 Apr 2017 13:51:08 +0000 Subject: [Wannier] MPI In-Reply-To: References: Message-ID: <483F44F3-E63F-4970-BAC4-DF575F00FC5A@ic.ac.uk> Dear Haicheng, Quantum transport is not parallelised yet - though it would be relatively straightforward to do so. It?s on the list of things to do for a future release. If anyone is interested in carrying out the coding themselves and contribute it to the code, please get in touch with me and I?d be happy to advise. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory and Simulation of Materials Director, Thomas Young Centre @Imperial Imperial College London On 25 Apr 2017, at 11:49, Haichang Lu > wrote: Dear all, I found that serial calculation of wannier90 might be time consuming. However, wannier.x is serial executable. I wonder if there is way of calculate transport properties (quantum not boltzmann) using MPI executable file? -- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 _______________________________________________ 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 Tue Apr 25 16:00:24 2017 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Tue, 25 Apr 2017 14:00:24 +0000 Subject: [Wannier] write wfc file In-Reply-To: <2efeb4073c831f287261e74fa01fa6dc@cam.ac.uk> References: <2efeb4073c831f287261e74fa01fa6dc@cam.ac.uk> Message-ID: Dear Haicheng, pw2wannier90 is also able to run on multiple processors in my experience, but unless you set the input parameter ?wf_collect" to ?true" in the scf/nscf calculation input files, you must run it with the same number of processors as the scf/nscf calculations. If you are using an HPC machine where the calculations are done on a set of compute nodes with some associated local hard disks, you many need to copy the wfc files generated by the scf/nscf calculations back to a suitable location where you can then reuse them for the pw2wannier90 calculation. Alternatively avoid this step by running the pw2wannier90 calculation back-to-back with the scf/nscf in a single workflow. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory and Simulation of Materials Imperial College London On 25 Apr 2017, at 11:49, Haichang Lu > wrote: Dear all, I am using pw2wannier90.x to generate bloch state overlap. However, it said that error of opening seedname.wfc1 file in pw2wan.out. When calculating nscf, the wfc file is not written. However, the wfc file comes up during the calculation and disappear after it finished. I wonder why pw2wannier90 need wfc file and how can i write it? I use multiple processor in nscf calculation but pw2wannier90 can only do 1 single process calculation. Should I use 1 processor to generate only wfc1 file? Thanks -- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 _______________________________________________ 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 vh261281 at dal.ca Tue Apr 25 23:22:26 2017 From: vh261281 at dal.ca (Vahid Askarpour) Date: Tue, 25 Apr 2017 21:22:26 +0000 Subject: [Wannier] Interpolation of u_nk unto a generic k-point In-Reply-To: References: <7463D4F8-7EF3-4445-AD60-6DABD1C23BCD@dal.ca> <9bcf82e0-cc5f-1072-9477-32aabf2b9499@epfl.ch> <04B6807E-D4F8-46FD-A89D-1C5087AFC0BE@dal.ca> Message-ID: Dear Professor Yates, Thank you for your response. I have implemented a procedure (based on similar EPW implementations) by which the overlap matrix elements are transformed from Bloch to Wannier representation on the coarse k-grid using a 2-d Fourier transform and then interpolated back from the coarse grid unto a fine k-grid using another 2-D transform. Some of the expressions are similar to the ones you referred to in Appendix B. Best wishes, Vahid On Apr 10, 2017, at 9:33 AM, Jonathan Yates > wrote: On 7 Apr 2017, at 13:44, Vahid Askarpour > wrote: Dear Professor Marzari, I am attempting to implement a routine into EPW for calculating impurity scattering rates. The routine is outlined in Europhysics Letters, 109, 57006,2015 for silicon and requires the calculation of the the overlap integral u*_k?(r)u_k(r)dr^3 for a dense k-grid, where the u_k is the periodic part of the Bloch state. The latest version of the Wannier code calculates the M_mn matrix elements for any pair of the k-points on the coarse grid using the nnkpts parameter. However, I need to find M_mn for dense grids around 100x100x100. Such a dense grid is needed for convergence of the impurity scattering rates in Si. That requires running the non self-consistent calculations for such a dense grid, which is expensive. So I was hoping to use Wannier interpolation to interpolate either the u_k (or the M_mn?s) from a coarse unto a fine grid (this can be done on the fly so there is no need to store all the interpolated u_k?s) inside EPW. I can then output the M_mn for the dense k-grid. Vahid, Wannier interpolation of the u_k is almost certainly the wrong thing to do - it will be expensive. Probably the full planewave calculation will be faster (note: that?s a gut feeling, I haven?t worked it through). If you do just want the overlaps then look at Appendix B of Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation X Wang, JR Yates, I Souza, D Vanderbilt Physical Review B 74 (19), 195118 This is a way of interpolating the overlap matrix onto a fine grid. Note that we could choose our b to be arbitrarily small - and perhaps that doesn?t fit with your formalism. There is a linearisation in the formalism which is less good the larger b is. While we did implement these equations, the code to do it didn?t make its way into wannier90 - so you would need to code this yourself. 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://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From oarcelus at hotmail.com Wed Apr 26 09:35:39 2017 From: oarcelus at hotmail.com (Oier Arcelus) Date: Wed, 26 Apr 2017 07:35:39 +0000 Subject: [Wannier] Spin-orbit corrections. Message-ID: Dear All, I would like to know if there is a way of extracting SO-interaction matrix elements in the basis of standart non-SO, non-spinor MLWFs. I would like to have my original hamiltonian matrix elements corrected with SO interactions in the same basis. But I really dont know how to proceed. The first step should be to do a zero magnetization spin-orbit including PWSCF calculation, but then when I do the wannierization, if I include the spinor = .true. , the WFs that I will get from that are already different from the non-SO ones, and therefore I will not be able to correct the hamiltonian in the original basis. Does anybody have any suggestion? It would be much appreciated. Best regards, Oier. -------------- next part -------------- An HTML attachment was scrubbed... URL: From nickpapior at gmail.com Wed Apr 26 11:18:16 2017 From: nickpapior at gmail.com (Nick Papior) Date: Wed, 26 Apr 2017 11:18:16 +0200 Subject: [Wannier] MPI In-Reply-To: <483F44F3-E63F-4970-BAC4-DF575F00FC5A@ic.ac.uk> References: <483F44F3-E63F-4970-BAC4-DF575F00FC5A@ic.ac.uk> Message-ID: Dear Haichang Lu, If you want to perform large scale transport calculation with both MPI+OpenMP parallelization you may utilize sisl and TBtrans. See this latest mail on the W90 mailing list: http://mailman.qe-forge.org/pipermail/wannier/2017-April/001352.html In essence, sisl lets you extract the tight-binding parameters from W90, and TBtrans is the transport code which implements an advanced inversion algorithm + enables N >= 1 electrodes, among other things. 2017-04-25 15:51 GMT+02:00 Mostofi, Arash : > Dear Haicheng, > Quantum transport is not parallelised yet - though it would be relatively > straightforward to do so. It?s on the list of things to do for a future > release. If anyone is interested in carrying out the coding themselves and > contribute it to the code, please get in touch with me and I?d be happy to > advise. > Best wishes, > Arash > > ? > Arash Mostofi ? www.mostofigroup.org > Director, CDT in Theory and Simulation of Materials > Director, Thomas Young Centre @Imperial > Imperial College London > > On 25 Apr 2017, at 11:49, Haichang Lu wrote: > > Dear all, > I found that serial calculation of wannier90 might be time consuming. > However, wannier.x is serial executable. I wonder if there is way of > calculate transport properties (quantum not boltzmann) using MPI executable > file? > > -- > Haichang Lu > Department of Engineering , University of Cambridge > > Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge > CB3 0FA, United Kingdom > > St. Edmund's college > Tel: +44(0) 7778 392573 <+44%207778%20392573> > _______________________________________________ > 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 > > -- Kind regards Nick -------------- next part -------------- An HTML attachment was scrubbed... URL: