From julen.azpiroz at gmail.com Mon Jun 6 12:22:56 2011 From: julen.azpiroz at gmail.com (Julen Ibanez Azpiroz) Date: Mon, 6 Jun 2011 12:22:56 +0200 Subject: [Wannier] [Pw_forum] Possible little mistake in W90 users guide In-Reply-To: <4DECA7B6.40902@materials.ox.ac.uk> References: <4DECA7B6.40902@materials.ox.ac.uk> Message-ID: Thanks to you for the code that helps us so much! -------------- next part -------------- An HTML attachment was scrubbed... URL: From nicola.marzari at materials.ox.ac.uk Mon Jun 6 12:11:02 2011 From: nicola.marzari at materials.ox.ac.uk (Nicola Marzari) Date: Mon, 06 Jun 2011 11:11:02 +0100 Subject: [Wannier] [Pw_forum] Possible little mistake in W90 users guide In-Reply-To: References: Message-ID: <4DECA7B6.40902@materials.ox.ac.uk> Thanks Julen - well spotted! We'll fix this. Moved the question to the Wannier list. nicola On 6/6/11 11:05 AM, Julen Ibanez Azpiroz wrote: > Hi all, > > In the users guide of W90 code, in page 45 section 5.2 seedname.mmn, it > is explained what is the information stored in that file, > > " > First line of each block: 5 integers. The first specifies the k (i.e., > gives the ordinal corresponding > to its position in the list of k-points in seedname.win). The 2nd to 5th > integers specify > k + b. The 2nd integer, in particular, points to the k-point on the list > that is a periodic image > of k + b, and in particular is the image that is actually mentioned in > the list. The last three > integers specify the G vector, in reciprocal lattice units, that brings > the k-point specified by > the fourth integer, and that thus lives inside the first BZ zone, to the > actual k + b that we > need. > > " > > shouldnt be 'second' instead of 'fourth'? Thanks in advance, > > -- > > ?======================================== > Julen Iba?ez Azpiroz > Materia Kondentsatuaren Fisika Saila > Zientzia eta Teknologia Fakultatea > Euskal Herriko Unibertsitatea > 644 Posta Kutxatila, 48080 Bilbo, Spain > > Telefonoa: +34 946015326 > Mail: jibanez008 at ikasle.ehu.es > ======================================== -- ---------------------------------------------------------------------- Prof Nicola Marzari Department of Materials University of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM From sd.wang000 at gmail.com Thu Jun 9 12:19:25 2011 From: sd.wang000 at gmail.com (S. D. Wang) Date: Thu, 9 Jun 2011 18:19:25 +0800 Subject: [Wannier] Error: Problem opening input file Message-ID: Dear develepers: I want to calculate bands with wannier90. I fisrt do scf and nscf with k-point 8 8 1 (my unitcell is 2 dimentioanl). Whtn I do wannier.x -pp, it has something wrong like: Error: Problem opening input file. And my input file of win is: num_bands =24 (nbnd=24 in nscf) num wann =24 postproc_setup = true Begin Atoms_Frac C 1.558242801 0.901012448 0.502137722 C 1.390315247 0.649531755 0.501958324 C 1.390327729 1.149538060 0.488294968 C 2.058256007 1.149679764 0.502127569 C 1.890314600 0.901147094 0.488307394 C 1.558265607 3.400998314 0.488122658 C 2.058247435 3.649671163 0.488135661 C 1.890307939 3.401133896 0.501963275 O 1.474058987 0.274676185 0.434540962 O 1.973950123 0.275893581 0.555711822 O 1.973938996 0.775952708 0.434556123 O 0.473934527 0.774745033 0.555713524 End Atoms_Frac bands_plot = true restart = plot Begin Projections C:sp2,pz O:sp3 End Projections begin kpoint_path X 0.50000 0.00000 0.0000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 M 0.50000 0.50000 0.0000 M 0.50000 0.50000 0.0000 X 0.50000 0.00000 0.0000 end kpoint_path Begin Unit_Cell_Cart bohr 8.299000 0.000000 0.000000 0.000000 9.568747 0.000000 0.000000 0.000000 43.47846 End Unit_Cell_Cart mp_grid = 8 8 1 begin kpoints 0.00000000 0.00000000 0.00000000 0.00000000 0.12500000 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.37500000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.62500000 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 0.87500000 0.00000000 0.12500000 0.00000000 0.00000000 0.12500000 0.12500000 0.00000000 0.12500000 0.25000000 0.00000000 0.12500000 0.37500000 0.00000000 0.12500000 0.50000000 0.00000000 0.12500000 0.62500000 0.00000000 0.12500000 0.75000000 0.00000000 0.12500000 0.87500000 0.00000000 0.25000000 0.00000000 0.00000000 0.25000000 0.12500000 0.00000000 0.25000000 0.25000000 0.00000000 0.25000000 0.37500000 0.00000000 0.25000000 0.50000000 0.00000000 0.25000000 0.62500000 0.00000000 0.25000000 0.75000000 0.00000000 0.25000000 0.87500000 0.00000000 0.37500000 0.00000000 0.00000000 0.37500000 0.12500000 0.00000000 0.37500000 0.25000000 0.00000000 0.37500000 0.37500000 0.00000000 0.37500000 0.50000000 0.00000000 0.37500000 0.62500000 0.00000000 0.37500000 0.75000000 0.00000000 0.37500000 0.87500000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.12500000 0.00000000 0.50000000 0.25000000 0.00000000 0.50000000 0.37500000 0.00000000 0.50000000 0.50000000 0.00000000 0.50000000 0.62500000 0.00000000 0.50000000 0.75000000 0.00000000 0.50000000 0.87500000 0.00000000 0.62500000 0.00000000 0.00000000 0.62500000 0.12500000 0.00000000 0.62500000 0.25000000 0.00000000 0.62500000 0.37500000 0.00000000 0.62500000 0.50000000 0.00000000 0.62500000 0.62500000 0.00000000 0.62500000 0.75000000 0.00000000 0.62500000 0.87500000 0.00000000 0.75000000 0.00000000 0.00000000 0.75000000 0.12500000 0.00000000 0.75000000 0.25000000 0.00000000 0.75000000 0.37500000 0.00000000 0.75000000 0.50000000 0.00000000 0.75000000 0.62500000 0.00000000 0.75000000 0.75000000 0.00000000 0.75000000 0.87500000 0.00000000 0.87500000 0.00000000 0.00000000 0.87500000 0.12500000 0.00000000 0.87500000 0.25000000 0.00000000 0.87500000 0.37500000 0.00000000 0.87500000 0.50000000 0.00000000 0.87500000 0.62500000 0.00000000 0.87500000 0.75000000 0.00000000 0.87500000 0.87500000 0.00000000 End Kpoints The k-poins are generated by the perl script kmesh.pl in wannier code. I do not kown where my problem. I am the new user of wannier90 code[?] Thanks! -- S. D. Wang * * *???* * * -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: 33D.gif Type: image/gif Size: 104 bytes Desc: not available URL: From jonathan.yates at materials.ox.ac.uk Thu Jun 9 12:51:48 2011 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Thu, 9 Jun 2011 11:51:48 +0100 Subject: [Wannier] Error: Problem opening input file In-Reply-To: References: Message-ID: <25B91DF8-2D2D-434E-A1AC-53597CD81D37@materials.ox.ac.uk> On 9 Jun 2011, at 11:19, S. D. Wang wrote: > > Dear develepers: > I want to calculate bands with wannier90. I fisrt do scf and nscf with k-point 8 8 1 (my unitcell is 2 dimentioanl). Whtn I do wannier.x -pp, it has something wrong like: Error: Problem opening input file. I can't see anything obviously wrong with your input file. That error message is usually generated when the program can't find the win file (or you don't have read permission) Just to be clear if your file is called silicon.win you would run wannier.x -pp silicon (to generate the silicon.nnkp file). Do the examples in the wannier90 tutorial work for you? 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 bahramy at riken.jp Thu Jun 30 09:40:17 2011 From: bahramy at riken.jp (Saeed Bahramy) Date: Thu, 30 Jun 2011 16:40:17 +0900 Subject: [Wannier] Question about the matrix elements in seedname_hr.dat Message-ID: <5398FCAE-06B9-4BCC-94A2-0FC8043904F7@riken.jp> Dear Wannier90 developers, I have a supercell for which I've been able to make a TB model using wannier functions. The TB model seems to be working fine. However the transfer matrix elements listed in seedname_hr.dat show somewhat unexpected values. Let's suppose my supercell consists of two unit cells along z direction and each cell contains 4 atoms. The relative positioning of atoms is such that atom #1 of cell #1 (let's call it A1) is located near the bottom of supercell and atom #4 of cel #2 (let' call it A2) is close to the top of the supercell. In this case, I expect that the transfer matrix elements between A1-A2 to be quite small inside the supercell (rvec= 0 0 0), whereas they should show appreciable values for rvec=0 0 1. However, what I see is totally opposite, i.e., A1-A2 elements are large for rvec=0 0 0 and quite small for rvec = 0 0 0. More strangely, for other two atoms-adjacent to each other and located well inside the first cell- I strangely encounter the situation which I normally expected for A1 and A2. So this basically means that the program shifts all the atoms along z- direction and, hence, assumes a different ordering for atomic positions inside the supercell. I was wondering, if this is a bug or there is an option to turn off such a reordering. Thanking you in advance, ----------------------------------------------------------- Saeed Bahramy Correlated Electron Research Group Advanced Science Institute, RIKEN 2-1 Hirosawa, Wako Saitama 351-0198 JAPAN TEL: +81-48-462-1111 (EXT. 6013) FAX: +81-48-462-4691 Email: bahramy at riken.jp ----------------------------------------------------------- From poilvert at mit.edu Thu Jun 30 14:41:10 2011 From: poilvert at mit.edu (nicolas poilvert) Date: Thu, 30 Jun 2011 08:41:10 -0400 Subject: [Wannier] Question about the matrix elements in seedname_hr.dat In-Reply-To: <5398FCAE-06B9-4BCC-94A2-0FC8043904F7@riken.jp> References: <5398FCAE-06B9-4BCC-94A2-0FC8043904F7@riken.jp> Message-ID: Dear Saeed, How many k points are you using in the z direction of your supercell ? Are you using Gamma sampling for the orthogonal directions ? Also, the wannier code does not order the wannier functions at all, so make sure that the functions that you are looking at are indeed the ones corresponding to the proper locations. At last, if you use the "translate_home_cell = .true." option, the centers will be translated back to the original supercell that you used. Sometimes, some wannier functions that are very close to the plane separating two adjacent supercells are translated all the way back because of rounding. hope this helps, best, Nicolas On Thu, Jun 30, 2011 at 3:40 AM, Saeed Bahramy wrote: > Dear Wannier90 developers, > > I have a supercell for which I've been able to make a TB model using > wannier functions. The TB model seems to be working fine. However the > transfer matrix elements listed in seedname_hr.dat show somewhat > unexpected values. Let's suppose my supercell consists of two unit > cells along z direction and each cell contains 4 atoms. The relative > positioning of atoms is such that atom #1 of cell #1 (let's call it > A1) is located near the bottom of supercell and atom #4 of cel #2 > (let' call it A2) is close to the top of the supercell. In this case, > I expect that the transfer matrix elements between A1-A2 to be quite > small inside the supercell (rvec= 0 0 0), whereas they should show > appreciable values for rvec=0 0 1. However, what I see is totally > opposite, i.e., A1-A2 elements are large for rvec=0 0 0 and quite > small for rvec = 0 0 0. More strangely, for other two atoms-adjacent > to each other and located well inside the first cell- I strangely > encounter the situation which I normally expected for A1 and A2. So > this basically means that the program shifts all the atoms along z- > direction and, hence, assumes a different ordering for atomic > positions inside the supercell. I was wondering, if this is a bug or > there is an option to turn off such a reordering. > > Thanking you in advance, > > ----------------------------------------------------------- > Saeed Bahramy > Correlated Electron Research Group > Advanced Science Institute, RIKEN > 2-1 Hirosawa, Wako > Saitama 351-0198 JAPAN > TEL: +81-48-462-1111 (EXT. 6013) > FAX: +81-48-462-4691 > Email: bahramy at riken.jp > ----------------------------------------------------------- > > > > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > -- POILVERT Nicolas PhD candidate, Dpt of Materials Science and Engineering Massachusetts Institute of Technology 77, Massachusetts avenue Cambridge, MA 02139 USA work: (617) 452-4212 nicolas.poilvert at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: From bahramy at riken.jp Thu Jun 30 15:30:55 2011 From: bahramy at riken.jp (Saeed Bahramy) Date: Thu, 30 Jun 2011 22:30:55 +0900 Subject: [Wannier] Question about the matrix elements in seedname_hr.dat In-Reply-To: References: <5398FCAE-06B9-4BCC-94A2-0FC8043904F7@riken.jp> Message-ID: <329DF450-8FB5-4510-852F-33E712A3C1BF@riken.jp> Hi Nicolas, Thank you very much for your reply. I use a Gamma centered 10x10x10 kmesh. I'm quite sure that I'm looking at WFs corresponding to top and bottom atoms in the original supercell. If I set "translate_home_cell=.false.", I can clearly see some of the Wannier centers (those close to the lower plane of the cell) are located outside the supercell but they all look pretty normal with "translate_home_cell=.true.". This option however only works for the wannier centers and not for the matrix elements ..... Anyway thanks again for your help, Best, Saeed On Jun 30, 2011, at 9:41 PM, nicolas poilvert wrote: > Dear Saeed, > > How many k points are you using in the z direction > of your supercell ? Are you using Gamma sampling > for the orthogonal directions ? > Also, the wannier code does not order the wannier > functions at all, so make sure that the functions that > you are looking at are indeed the ones corresponding > to the proper locations. > At last, if you use the "translate_home_cell = .true." > option, the centers will be translated back to the original > supercell that you used. Sometimes, some wannier > functions that are very close to the plane separating > two adjacent supercells are translated all the way back > because of rounding. > > hope this helps, > > best, > > Nicolas > > On Thu, Jun 30, 2011 at 3:40 AM, Saeed Bahramy > wrote: > Dear Wannier90 developers, > > I have a supercell for which I've been able to make a TB model using > wannier functions. The TB model seems to be working fine. However the > transfer matrix elements listed in seedname_hr.dat show somewhat > unexpected values. Let's suppose my supercell consists of two unit > cells along z direction and each cell contains 4 atoms. The relative > positioning of atoms is such that atom #1 of cell #1 (let's call it > A1) is located near the bottom of supercell and atom #4 of cel #2 > (let' call it A2) is close to the top of the supercell. In this case, > I expect that the transfer matrix elements between A1-A2 to be quite > small inside the supercell (rvec= 0 0 0), whereas they should show > appreciable values for rvec=0 0 1. However, what I see is totally > opposite, i.e., A1-A2 elements are large for rvec=0 0 0 and quite > small for rvec = 0 0 0. More strangely, for other two atoms-adjacent > to each other and located well inside the first cell- I strangely > encounter the situation which I normally expected for A1 and A2. So > this basically means that the program shifts all the atoms along z- > direction and, hence, assumes a different ordering for atomic > positions inside the supercell. I was wondering, if this is a bug or > there is an option to turn off such a reordering. > > Thanking you in advance, > > ----------------------------------------------------------- > Saeed Bahramy > Correlated Electron Research Group > Advanced Science Institute, RIKEN > 2-1 Hirosawa, Wako > Saitama 351-0198 JAPAN > TEL: +81-48-462-1111 (EXT. 6013) > FAX: +81-48-462-4691 > Email: bahramy at riken.jp > ----------------------------------------------------------- > > > > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > > > -- > POILVERT Nicolas > PhD candidate, > Dpt of Materials Science and Engineering > Massachusetts Institute of Technology > 77, Massachusetts avenue > Cambridge, MA 02139 > USA > work: (617) 452-4212 > nicolas.poilvert at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: From nandan.tandon at gmail.com Thu Jun 30 22:11:15 2011 From: nandan.tandon at gmail.com (Nandan Tandon) Date: Thu, 30 Jun 2011 16:11:15 -0400 Subject: [Wannier] error running GaAs case! Message-ID: Hi, I am newbie with the Wannier90 code. The example01 for GaAs runs successfully and the four MLWF files are created. In the situation where i run an SCF calculation with PWSCF and then use Wannier90 to create the MLWF, i end up with an error: "At line 824 of file plot.F90 Fortran runtime error: Bad integer for item 1 in list input". During the same calculation i am able to plot the bandstructure to reproduce the highest valence band levels but the xsf files are not created. I find no difference between the input parameters in between the two files 1. example01 file gaas.win and 2. my gaas.win file. This i believe is somewhat trivial because i find the same error while doing a calculation for Si. I should add that since i want to use EPW eventually, i am using the W90 code from the espresso-4.0.3 version. Thanks in advance, Regards, Nandan. -- *********************************************************************************************** Nandan Tandon Department of Physics, Worcester Polytechnic Institute, 100 Institute Road, Worcester, MA ************************************************************************************************* From jonathan.yates at materials.ox.ac.uk Thu Jun 30 22:58:38 2011 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Thu, 30 Jun 2011 21:58:38 +0100 Subject: [Wannier] error running GaAs case! In-Reply-To: References: Message-ID: <4031EDED-026B-403D-AF90-C205E8405797@materials.ox.ac.uk> On 30 Jun 2011, at 21:11, Nandan Tandon wrote: > Hi, > > I am newbie with the Wannier90 code. > > The example01 for GaAs runs successfully and the four MLWF files are created. > > In the situation where i run an SCF calculation with PWSCF and then > use Wannier90 > to create the MLWF, i end up with an error: > "At line 824 of file plot.F90 > Fortran runtime error: Bad integer for item 1 in list input". Nandan, I think that if you remove following line from your win file wvfn_formatted=.true. it will work fine. (note the large hint to this effect in the gaas.win file for example01). The reason: the UNK files are usually written as fortran unformatted. When we wrote Wannier90 we wanted a way to have test cases with worrying about the 'endian-ness' of unformatted files. So we added an option to pw2wannier90 to write them out as formatted. The above line tells Wannier90 to read UNK as formatted (you can see that the UNK files in example01 are indeed regular ascii files). In regular runs pw2wannier90 will write the UNK as unformatted - hence you don't need the above line (ie wfvn_formatted=.false. is default) Jonathan -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/