From zikuiliu at gmail.com Mon Sep 1 16:07:47 2014 From: zikuiliu at gmail.com (Zikui Liu) Date: Mon, 1 Sep 2014 07:07:47 -0700 Subject: [Wannier] Orbital index in wannier90 Message-ID: Hi All, I was wondering how the orbital index is ordered in wannier90. For example, if I set bands_plot_project = 6, how can I tell which orbital it is and how it is related to the setting of the Projections? Thank you. ZK -------------- next part -------------- An HTML attachment was scrubbed... URL: From jpliu at physics.rutgers.edu Thu Sep 4 14:29:04 2014 From: jpliu at physics.rutgers.edu (Jianpeng Liu) Date: Thu, 4 Sep 2014 08:29:04 -0400 Subject: [Wannier] Orbital index in wannier90 In-Reply-To: References: Message-ID: <9a43e36309eff7ba45dc775d28946ad7.squirrel@physcgi.rutgers.edu> Hi ZiKui, You can actually define the orbital index by yourself. Please see chapt. 3 of part I in the userguide for details. best regards, Jianpeng > Hi All, > > I was wondering how the orbital index is ordered in wannier90. For > example, > if I set bands_plot_project = 6, how can I tell which orbital it is and > how > it is related to the setting of the Projections? > > Thank you. > > ZK > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > From andrew.buckley at postgrad.curtin.edu.au Thu Sep 4 15:33:50 2014 From: andrew.buckley at postgrad.curtin.edu.au (Andrew Buckley) Date: Thu, 4 Sep 2014 13:33:50 +0000 Subject: [Wannier] Exclude-Bands & Checkpoint In-Reply-To: <1409830808262.47910@postgrad.curtin.edu.au> References: <1409830808262.47910@postgrad.curtin.edu.au> Message-ID: <1409837629829.85243@postgrad.curtin.edu.au> Hi all, I'm running Wannier90-2.0.0 in the post-processing mode (no ab initio code involved). My goal is to extract the unitary matrix "u_matrix" Wannier90 finds to minimise the spread functional for the input Bloch states. I'm using this matrix to operate on a set of phonon-eigenvectors (delocalised -> localised). More specifically, I want the u_matrix for a case where 3 Bloch states (the translational phonons) have been excluded (not mixed with the other Bloch states in the Wannierisation). How I get the u_matrix: I have used the w90chk2chk.x executable and the -export option to output the u_matrix to a seedname.chk.fmt file. This worked when I did not exclude any bands. My problem: When I put "exclude_bands : 1,2,3" in the seedname.win file, the wannier90.x executable runs without error (though results appear dubious), but running w90chk2chk.x thereafter produces a segmentation fault. Here is the error. The italics indicate my debugging write statements I've added to w90chk2chk.F90. " $ ../../w90chk2chk.x -export graphene Finished get seedname Got to before consistency checks Dealt with num_bands fine Read number of excluded bands It was: 3 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. " I think this means that it failed at the line: read(chk_unit) (exclude_bands(i),i=1,num_exclude_bands) ! Excluded bands The log file has no information other than "Reading information from file graphene.chk :". Advice? I'm not sure why this happens, or even if excluding the first 3 "bands" will result in an appropriate unitary matrix for my problem. Extra information: Attached are my .win, .nnkp, .mmn, .wout, .chk and .log files - perhaps I've missed something obvious. Translations: the transformed translational eigenvectors must remain translations. That is, all entries in a translational eigenvector must remain equal to each other. Yes, I'm new to running Wannier90, and I recognise that it's not built for "Wannierising" phonons, but I'm hoping that I can use it just to obtain the unitary transformation. Any advice would be much appreciated. Thanks a lot, Andrew? -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.chk Type: application/octet-stream Size: 3477 bytes Desc: graphene.chk URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.mmn Type: application/octet-stream Size: 1580 bytes Desc: graphene.mmn URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.nnkp Type: application/octet-stream Size: 676 bytes Desc: graphene.nnkp URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.win Type: application/octet-stream Size: 575 bytes Desc: graphene.win URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.wout Type: application/octet-stream Size: 49062 bytes Desc: graphene.wout URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: w90chk2chk.log Type: application/octet-stream Size: 46 bytes Desc: w90chk2chk.log URL: From jonathan.yates at materials.ox.ac.uk Thu Sep 4 19:25:19 2014 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Thu, 4 Sep 2014 17:25:19 +0000 Subject: [Wannier] Exclude-Bands & Checkpoint In-Reply-To: <1409837629829.85243@postgrad.curtin.edu.au> References: <1409830808262.47910@postgrad.curtin.edu.au> <1409837629829.85243@postgrad.curtin.edu.au> Message-ID: <4E4FF3ED-DFE0-40C2-962C-35B96DF916FB@materials.ox.ac.uk> Andrew, The exclude_bands keyword doesn?t work in quite the way you want it to. It is used to tell the ab-initio code to exclude those bands from the calculation of the overlap and projection matrices. If you wanted to exclude the lower three bands you could set the bottom of the outer energy window (dis_win_min) to be above the energy of the 3rd band. Of course this only works if the top of the 3rd band is below the bottom of the 4th band. If this isn?t the case you would need to either edit the mmn file yourself to remove the bands, or put a little hack into W90. W90 should have probably detected the problem and given a more informative warning message - I?ll add this to the list of things to fix. Jonathan On 4 Sep 2014, at 14:33, Andrew Buckley wrote: > > Hi all, > > I'm running Wannier90-2.0.0 in the post-processing mode (no ab initio code involved). My goal is to extract the unitary matrix "u_matrix" Wannier90 finds to minimise the spread functional for the input Bloch states. I'm using this matrix to operate on a set of phonon-eigenvectors (delocalised -> localised). More specifically, I want the u_matrix for a case where 3 Bloch states (the translational phonons) have been excluded (not mixed with the other Bloch states in the Wannierisation). > > How I get the u_matrix: I have used the w90chk2chk.x executable and the -export option to output the u_matrix to a seedname.chk.fmt file. This worked when I did not exclude any bands. > > My problem: When I put "exclude_bands : 1,2,3" in the seedname.win file, the wannier90.x executable runs without error (though results appear dubious), but running w90chk2chk.x thereafter produces a segmentation fault. Here is the error. The italics indicate my debugging write statements I've added to w90chk2chk.F90. > > " > $ ../../w90chk2chk.x -export graphene > Finished get seedname > Got to before consistency checks > Dealt with num_bands fine > Read number of excluded bands > It was: 3 > Program received signal SIGSEGV: Segmentation fault - invalid memory reference. > " > > I think this means that it failed at the line: > read(chk_unit) (exclude_bands(i),i=1,num_exclude_bands) ! Excluded bands > The log file has no information other than "Reading information from file graphene.chk :". > > Advice? I'm not sure why this happens, or even if excluding the first 3 "bands" will result in an appropriate unitary matrix for my problem. > > Extra information: Attached are my .win, .nnkp, .mmn, .wout, .chk and .log files - perhaps I've missed something obvious. > Translations: the transformed translational eigenvectors must remain translations. That is, all entries in a translational eigenvector must remain equal to each other. > > Yes, I'm new to running Wannier90, and I recognise that it's not built for "Wannierising" phonons, but I'm hoping that I can use it just to obtain the unitary transformation. > > Any advice would be much appreciated. > Thanks a lot, > Andrew? > > > > > > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier From zhuanghl at gmail.com Fri Sep 5 03:54:49 2014 From: zhuanghl at gmail.com (Houlong Zhuang) Date: Thu, 4 Sep 2014 18:54:49 -0700 Subject: [Wannier] bands_plot_mode Message-ID: Dear all, I was wondering what is the difference between using the S-K and the cut methods to interpolate band structures. Also, why in the cut scheme, the code does not include dividing the phase factor by the number of degeneracy points for each m-p kpoint. Thank you for your help. Best wishes, Houlong Zhuang -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Sun Sep 7 18:05:29 2014 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Sun, 7 Sep 2014 16:05:29 +0000 Subject: [Wannier] plot bandstructure In-Reply-To: <33E13C23-FFA1-4415-A4CC-2629802DA6BF@gmail.com> References: <33E13C23-FFA1-4415-A4CC-2629802DA6BF@gmail.com> Message-ID: <74E5635F-E47D-4DC8-AD2B-EE1482756089@imperial.ac.uk> Dear Tommaso, When plotting a band structure you need to specify the path in the Brillouin zone along which to plot it. This is done with the ?kpoint_path? input parameter block (see the user guide for more details). In the input file for this particular example with silicon, there should be a block of parameters for specifying the path and which is probably commented out. If you uncomment these lines then it should work. Best wishes, Arash ? Dr Arash Mostofi ? www.mostofigroup.org Imperial College London Director, Thomas Young Centre @Imperial Assistant Director, CDT in Theory & Simulation of Materials Warden, Wilkinson & Weeks Hall On 23 Jul 2014, at 18:15, Tommaso Francese > wrote: Dear all W. users, my name is Tommaso Francese and i?m beginner in Wannier90 computational approach. So, it might be a stupid question, but when i try to follow the http://www.wannier.org/cecam07/tutorial_cecam.pdf, i?m able to do the first part (Silicon Valence Bands), until the XcrysDen file generation; but the next (Valence + Conduction State), following the tutorial fails, and the silicon.werr warns me as follow: Wannier90: Execution started on 23Jul2014 at 19:08:27 Exiting....... A bandstructure plot has been requested but there is no kpoint_path block Can you help me? I added the two strings as suggested in the tutorial, but it doesn?t work. Thanks in advance for every tips, Best, Tommaso. Universit? C? Foscari di Venezia _______________________________________________ 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 andrew.buckley at postgrad.curtin.edu.au Mon Sep 8 12:16:46 2014 From: andrew.buckley at postgrad.curtin.edu.au (Andrew Buckley) Date: Mon, 8 Sep 2014 10:16:46 +0000 Subject: [Wannier] Exclude-Bands & Checkpoints In-Reply-To: References: Message-ID: <1410171417833.48174@postgrad.curtin.edu.au> Hi Jonathon, Thanks for clarifying that. My problems aren't entirely resolved, but they now deserve a different thread, so I'll come back when I've got my physics analogies (phonons - electrons) clear. All the same, you saved me a fair bit of time. Cheers, Andrew ________________________________________ From: Wannier on behalf of wannier-request at quantum-espresso.org Sent: Friday, 5 September 2014 6:00 PM To: wannier at quantum-espresso.org Subject: Wannier Digest, Vol 80, Issue 3 Send Wannier mailing list submissions to wannier at quantum-espresso.org To subscribe or unsubscribe via the World Wide Web, visit http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier or, via email, send a message with subject or body 'help' to wannier-request at quantum-espresso.org You can reach the person managing the list at wannier-owner at quantum-espresso.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Wannier digest..." Today's Topics: 1. Re: Exclude-Bands & Checkpoint (Jonathan Yates) ---------------------------------------------------------------------- Message: 1 Date: Thu, 4 Sep 2014 17:25:19 +0000 From: Jonathan Yates To: "wannier at quantum-espresso.org" Subject: Re: [Wannier] Exclude-Bands & Checkpoint Message-ID: <4E4FF3ED-DFE0-40C2-962C-35B96DF916FB at materials.ox.ac.uk> Content-Type: text/plain; charset="utf-8" Andrew, The exclude_bands keyword doesn?t work in quite the way you want it to. It is used to tell the ab-initio code to exclude those bands from the calculation of the overlap and projection matrices. If you wanted to exclude the lower three bands you could set the bottom of the outer energy window (dis_win_min) to be above the energy of the 3rd band. Of course this only works if the top of the 3rd band is below the bottom of the 4th band. If this isn?t the case you would need to either edit the mmn file yourself to remove the bands, or put a little hack into W90. W90 should have probably detected the problem and given a more informative warning message - I?ll add this to the list of things to fix. Jonathan On 4 Sep 2014, at 14:33, Andrew Buckley wrote: > > Hi all, > > I'm running Wannier90-2.0.0 in the post-processing mode (no ab initio code involved). My goal is to extract the unitary matrix "u_matrix" Wannier90 finds to minimise the spread functional for the input Bloch states. I'm using this matrix to operate on a set of phonon-eigenvectors (delocalised -> localised). More specifically, I want the u_matrix for a case where 3 Bloch states (the translational phonons) have been excluded (not mixed with the other Bloch states in the Wannierisation). > > How I get the u_matrix: I have used the w90chk2chk.x executable and the -export option to output the u_matrix to a seedname.chk.fmt file. This worked when I did not exclude any bands. > > My problem: When I put "exclude_bands : 1,2,3" in the seedname.win file, the wannier90.x executable runs without error (though results appear dubious), but running w90chk2chk.x thereafter produces a segmentation fault. Here is the error. The italics indicate my debugging write statements I've added to w90chk2chk.F90. > > " > $ ../../w90chk2chk.x -export graphene > Finished get seedname > Got to before consistency checks > Dealt with num_bands fine > Read number of excluded bands > It was: 3 > Program received signal SIGSEGV: Segmentation fault - invalid memory reference. > " > > I think this means that it failed at the line: > read(chk_unit) (exclude_bands(i),i=1,num_exclude_bands) ! Excluded bands > The log file has no information other than "Reading information from file graphene.chk :". > > Advice? I'm not sure why this happens, or even if excluding the first 3 "bands" will result in an appropriate unitary matrix for my problem. > > Extra information: Attached are my .win, .nnkp, .mmn, .wout, .chk and .log files - perhaps I've missed something obvious. > Translations: the transformed translational eigenvectors must remain translations. That is, all entries in a translational eigenvector must remain equal to each other. > > Yes, I'm new to running Wannier90, and I recognise that it's not built for "Wannierising" phonons, but I'm hoping that I can use it just to obtain the unitary transformation. > > Any advice would be much appreciated. > Thanks a lot, > Andrew? > > > > > > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier ------------------------------ Subject: Digest Footer _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier ------------------------------ End of Wannier Digest, Vol 80, Issue 3 ************************************** From neutrinofrancese at gmail.com Wed Sep 10 18:34:44 2014 From: neutrinofrancese at gmail.com (Tommaso Francese) Date: Wed, 10 Sep 2014 18:34:44 +0200 Subject: [Wannier] info begin unit_cell_cart Message-ID: <2BAE0F17-8C8F-4326-9251-33012412F58C@gmail.com> Dear all W. users, i?m pretty newbie in the simulation world, and i like to understand better how the wannier90 simulation software works. The quite stupid question is: how can i properly define the flag? how can i extrapolate the unit cell vector values? Thanks in advance, Tommaso Francese, Univerist? C? Foscari di Venezia From giovanni.pizzi at epfl.ch Wed Sep 10 19:01:13 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Wed, 10 Sep 2014 19:01:13 +0200 Subject: [Wannier] info begin unit_cell_cart In-Reply-To: <2BAE0F17-8C8F-4326-9251-33012412F58C@gmail.com> References: <2BAE0F17-8C8F-4326-9251-33012412F58C@gmail.com> Message-ID: <541083D9.6020705@epfl.ch> Dear Tommaso, you just have to write the three components of the three lattice vectors (you can specify them either in bohr or angstrom, see the Wannier documentation for more info). You will have already specified these values in the input to the ab-initio code, so you just need to write the same values in the Wannier input file. If you are using Quantum ESPRESSO, in particular: - if you use ibrav=0, you have the cell vector components explicitly written in the input file - if you use ibrav different from zero, the lattice components are calculated by Quantum ESPRESSO (as explained here: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp82000 ), and are written in any case in the output file (typically toward the beginning), so you can copy the values from the Quantum ESPRESSO output. Best, Giovanni On 09/10/2014 06:34 PM, Tommaso Francese wrote: > Dear all W. users, > i?m pretty newbie in the simulation world, and i like to understand better how the wannier90 simulation software works. > The quite stupid question is: > how can i properly define the flag? how can i extrapolate the unit cell vector values? > > Thanks in advance, > Tommaso Francese, > Univerist? C? Foscari di Venezia > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 From neutrinofrancese at gmail.com Thu Sep 11 14:55:14 2014 From: neutrinofrancese at gmail.com (Tommaso Francese) Date: Thu, 11 Sep 2014 14:55:14 +0200 Subject: [Wannier] error in pw2wan Message-ID: Dear all W. users, i?m quite newbie, and i?m trying to apply the Wannier approach for better understanding the monoclinic zirconia behavior. But i?m facing a problem that i?m not able to overcome, in pw2wannier. i?ll attach the input files for scf, nscf, .win and .pw2wan. When i run the pw2wannier90 it crashes saying to me: Parallel version (MPI), running on 1 processors Reading nscf_save data Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2283 911 297 83077 21011 4063 Check: negative/imaginary core charge= -0.000002 0.000000 negative rho (up, down): 2.614E-01 0.000E+00 Spin CASE ( default = unpolarized ) Wannier mode is: standalone ----------------- *** Reading nnkp ----------------- Checking info from wannier.nnkp file Something wrong! rlatt(i,j) = 0.19444660496227734 at(i,j)= 1.0000000000000000 Can you please help me to solve the problem? Thanks in advance, Tommaso Francese Univerisit? C? Foscari di Venezia. -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: zircon.nscf Type: application/octet-stream Size: 4806 bytes Desc: not available URL: -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: zircon.pw2wan Type: application/octet-stream Size: 185 bytes Desc: not available URL: -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: zircon.scf Type: application/octet-stream Size: 1542 bytes Desc: not available URL: -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: zircon.win Type: application/octet-stream Size: 3790 bytes Desc: not available URL: -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Thu Sep 11 15:31:39 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 11 Sep 2014 15:31:39 +0200 Subject: [Wannier] error in pw2wan In-Reply-To: References: Message-ID: <5411A43B.6010908@epfl.ch> The problem is that you have a mismatch between the unit cell specified in Quantum ESPRESSO and in Wannier. Actually, correcting what I write to you yesterday, if you use ibrav != 0 you cannot simply copy and paste from the QE output... The output in fact says: lattice parameter (alat) = 9.7185 a.u. [...] crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.011842 0.000000 ) a(3) = ( -0.164160 0.000000 1.019319 ) So the numbers you see must be multiplied by the alat value before inserting them in Wannier (that wants the value either in Bohr or in Angstrom). Note that the default of Wannier is ang, the default of Wannier is Bohr=a.u., so you can either change the default units (read the Wannier docs or look at the examples to know how) or manually convert from bohr to ang with the appropriate conversion factor. Be careful to use enough significant digits in the conversion, or you will keep getting the same error from pw2wan (the two numbers you see in the error message are the values of one of the components of the matrix of the cell vectors, one from pw.x and one from Wannier). Giovanni On 09/11/2014 02:55 PM, Tommaso Francese wrote: > Dear all W. users, > i?m quite newbie, and i?m trying to apply the Wannier approach for > better understanding the monoclinic zirconia behavior. But i?m facing > a problem that i?m not able to overcome, in pw2wannier. > > i?ll attach the input files for scf, nscf, .win and .pw2wan. > > When i run the pw2wannier90 it crashes saying to me: > > Parallel version (MPI), running on 1 processors > > Reading nscf_save data > > Info: using nr1, nr2, nr3 values from input > > Info: using nr1s, nr2s, nr3s values from input > > IMPORTANT: XC functional enforced from input : > Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) > Any further DFT definition will be discarded > Please, verify this is what you really want > > > G-vector sticks info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Sum 2283 911 297 83077 21011 4063 > > > Check: negative/imaginary core charge= -0.000002 0.000000 > > negative rho (up, down): 2.614E-01 0.000E+00 > > Spin CASE ( default = unpolarized ) > > Wannier mode is: standalone > > ----------------- > *** Reading nnkp > ----------------- > > Checking info from wannier.nnkp file > > Something wrong! > rlatt(i,j) = 0.19444660496227734 at(i,j)= 1.0000000000000000 > > > > Can you please help me to solve the problem? > Thanks in advance, > Tommaso Francese > Univerisit? C? Foscari di Venezia. > -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From sharmajncasr at gmail.com Sun Sep 14 09:30:56 2014 From: sharmajncasr at gmail.com (SRKC Sharma Yamijala) Date: Sun, 14 Sep 2014 13:00:56 +0530 Subject: [Wannier] Wannier 90 Interface with Espresso 5.1 Message-ID: Dear Developer/user, I would like to know whether the pw2wannier90.f90 file given on the website of wannier90 for espresso 5.0 will be compatible with the espresso 5.1 or not? Also, could you please let me know if there are any requirements other than the above file which I need to use to run wannier90 along with the espresso 5.1 version. My mine aim to generate the hr.dat file (i.e. hamiltonian in real space). Also, may I know is there any utility to get the hamiltonian in K space (in wannier basis) from the hr.dat file either using espresso or through wannier90 (like the convham utility in WIEN2K). Thanking you for your support, Sincerely, Sharma. P. S.: I am a Ph.D. student at CPMU, JNCASR. Webpage is given below for more details. ******************************************************** *Chaitanya Sharma,* *Prof. Pati'*s group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Sun Sep 14 11:28:36 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Sun, 14 Sep 2014 09:28:36 +0000 Subject: [Wannier] Wannier 90 Interface with Espresso 5.1 In-Reply-To: References: Message-ID: <642C7CA2-E3A5-4C24-87C1-E15105F605C1@epfl.ch> Dear Chaitanya Sharma, Quantum ESPRESSO 5.1 already contains the most up-to-date version of the pw2wannier90.f90 interface. Just compile the post-processing tools of Quantum ESPRESSO (make pp) and use the interface that is provided in the official distribution. Actually, there have been a couple of bug fixes in the most recent Quantum ESPRESSO SVN version. The file is here: http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Ftrunk%2Fespresso%2FPP%2Fsrc%2Fpw2wannier90.f90&view=log even if I cannot guarantee that the same identical file will work as is on the "older" 5.1 release (but I think it should), in the case in which there have been other modifications to the internals of Quantum ESPRESSO in the meantime. Giovanni Pizzi -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 14 Sep 2014, at 09:30, SRKC Sharma Yamijala wrote: Dear Developer/user, I would like to know whether the pw2wannier90.f90 file given on the website of wannier90 for espresso 5.0 will be compatible with the espresso 5.1 or not? Also, could you please let me know if there are any requirements other than the above file which I need to use to run wannier90 along with the espresso 5.1 version. My mine aim to generate the hr.dat file (i.e. hamiltonian in real space). Also, may I know is there any utility to get the hamiltonian in K space (in wannier basis) from the hr.dat file either using espresso or through wannier90 (like the convham utility in WIEN2K). Thanking you for your support, Sincerely, Sharma. P. S.: I am a Ph.D. student at CPMU, JNCASR. Webpage is given below for more details. ******************************************************** Chaitanya Sharma, Prof. Pati's group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* _______________________________________________ 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 sharmajncasr at gmail.com Sun Sep 14 16:08:45 2014 From: sharmajncasr at gmail.com (SRKC Sharma Yamijala) Date: Sun, 14 Sep 2014 19:38:45 +0530 Subject: [Wannier] Wannier 90 Interface with Espresso 5.1 In-Reply-To: <642C7CA2-E3A5-4C24-87C1-E15105F605C1@epfl.ch> References: <642C7CA2-E3A5-4C24-87C1-E15105F605C1@epfl.ch> Message-ID: Dear Dr. Giovanni, Thanks a lot for such a quick response. If possible, could you please comment also on the second part of my query (any utility to get H(k) similar to convham in wienwannier interface). Thanking you for your support, Sincerely, Sharma. ******************************************************** *Chaitanya Sharma,* *Prof. Pati'*s group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* On Sun, Sep 14, 2014 at 2:58 PM, Giovanni Pizzi wrote: > Dear Chaitanya Sharma, > > Quantum ESPRESSO 5.1 already contains the most up-to-date version of the > pw2wannier90.f90 interface. > Just compile the post-processing tools of Quantum ESPRESSO (make pp) and > use the interface that is provided in the official distribution. > > Actually, there have been a couple of bug fixes in the most recent > Quantum ESPRESSO SVN version. The file is here: > > http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Ftrunk%2Fespresso%2FPP%2Fsrc%2Fpw2wannier90.f90&view=log > even if I cannot guarantee that the same identical file will work as is on > the "older" 5.1 release (but I think it should), in the case in which there > have been other modifications to the internals of Quantum ESPRESSO in the > meantime. > > Giovanni Pizzi > > -- > Giovanni Pizzi > Post-doctoral Research Scientist > EPFL STI IMX THEOS > MXC 340 (B?timent MXC) > Station 12 > CH-1015 Lausanne (Switzerland) > Phone: +41 21 69 31124 > > > > > On 14 Sep 2014, at 09:30, SRKC Sharma Yamijala wrote: > > Dear Developer/user, > > I would like to know whether the pw2wannier90.f90 file given on the > website of wannier90 for espresso 5.0 will be compatible with the espresso > 5.1 or not? Also, could you please let me know if there are any > requirements other than the above file which I need to use to run wannier90 > along with the espresso 5.1 version. > > My mine aim to generate the hr.dat file (i.e. hamiltonian in real > space). Also, may I know is there any utility to get the hamiltonian in K > space (in wannier basis) from the hr.dat file either using espresso or > through wannier90 (like the convham utility in WIEN2K). > > Thanking you for your support, > Sincerely, > Sharma. > > P. S.: I am a Ph.D. student at CPMU, JNCASR. Webpage is given below for > more details. > > > ******************************************************** > *Chaitanya Sharma,* > *Prof. Pati'*s group, > Chemistry and Physics Materials unit, > JNCASR, BANGLORE, > Lab:: (080-2208) 2581, 2809 > https://sites.google.com/site/sharmasrkcyamijala/ > ********************************************************* > _______________________________________________ > 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 neutrinofrancese at gmail.com Mon Sep 15 10:47:52 2014 From: neutrinofrancese at gmail.com (Tommaso Francese) Date: Mon, 15 Sep 2014 10:47:52 +0200 Subject: [Wannier] info transitional metals Message-ID: Dear all Wannier90 users, i?d like to ask you, as newbie in the Wannier90 approach, how would you set the < projection > for a simple zirconia cubic structure, with 60 bands (in QE input file), being zirconium a transition metal? Moreover, how many wanner bands, < num_wann > would you set ? Thanks in advance, Tommaso. Universit? C? Foscari di Venezia From rhdnsi at hanmail.net Tue Sep 16 07:32:45 2014 From: rhdnsi at hanmail.net (=?utf-8?B?6rOg7Jq0?=) Date: Tue, 16 Sep 2014 14:32:45 +0900 (KST) Subject: [Wannier] Integration over the half Brillouin zone Message-ID: <20140916143244.HM.000000000000r0Y@rhdnsi.wwl1454.hanmail.net> An HTML attachment was scrubbed... URL: From neutrinofrancese at gmail.com Tue Sep 16 09:45:05 2014 From: neutrinofrancese at gmail.com (Tommaso Francese) Date: Tue, 16 Sep 2014 09:45:05 +0200 Subject: [Wannier] info hybridization energy Message-ID: Dear all, i?d like to ask you how to correlate the projected DOS energy with hybridization levels. Does the increasing energy of projected DOS coincide the complexity of the hybridization levels? How can i properly define which type of hybridization level correspond to the energy of my DOS? Thanks in advance for every suggestion, Best, Tommaso Francese, Universit? C? Foscari di Venezia From neutrinofrancese at gmail.com Tue Sep 16 11:07:49 2014 From: neutrinofrancese at gmail.com (Tommaso Francese) Date: Tue, 16 Sep 2014 11:07:49 +0200 Subject: [Wannier] no generation of .eig file Message-ID: Dear all, can someone help me understand why Wannier90 is not able to generate the file seedname.eig? I try to apply Wannier approach to a cubic, monoclinic and orthorhombic zirconia, but it works only for the cubic. Can you help me? Thanks in advance, Tommaso Francese, Universit? C? Foscari di Venezia. P.S. i attach a copy of my input file, so you can test it. -------------- next part -------------- A non-text attachment was scrubbed... Name: ort.nscf Type: application/octet-stream Size: 5467 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: ort.pw2wan Type: application/octet-stream Size: 161 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: ort.scf Type: application/octet-stream Size: 1414 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: ort.win Type: application/octet-stream Size: 3443 bytes Desc: not available URL: -------------- next part -------------- From jonathan.yates at materials.ox.ac.uk Tue Sep 16 11:28:00 2014 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Tue, 16 Sep 2014 09:28:00 +0000 Subject: [Wannier] no generation of .eig file In-Reply-To: References: Message-ID: <78179149-8467-4049-973A-1BD2215F41E6@materials.ox.ac.uk> On 16 Sep 2014, at 10:07, Tommaso Francese wrote: > Dear all, > can someone help me understand why Wannier90 is not able to generate the file seedname.eig? I try to apply Wannier approach to a cubic, monoclinic and orthorhombic zirconia, but it works only for the cubic. > Can you help me? Usually the first clues as to what went wrong are given by the code itself. Look at the output file from pw2wannier90.x - in the successful case it should have written eig, mmn, and amn files - and will have told you about this in the output file. In the unsuccessful case it may well have given a warning in its output. Did it write the mmn and amn files? 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 jonathan.yates at materials.ox.ac.uk Tue Sep 16 18:03:55 2014 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Tue, 16 Sep 2014 16:03:55 +0000 Subject: [Wannier] Integration over the half Brillouin zone In-Reply-To: <20140916143244.HM.000000000000r0Y@rhdnsi.wwl1454.hanmail.net> References: <20140916143244.HM.000000000000r0Y@rhdnsi.wwl1454.hanmail.net> Message-ID: <2E15C9E6-5217-42E4-955A-89AD3CE03165@materials.ox.ac.uk> On 16 Sep 2014, at 06:32, ?? wrote: > Dear experts > > I am trying to use Wannier90 for the quantum spin Hall (QSH) phase in graphene and silicene. > According to Kane and Melle, the Berry curvature sould be integrated over the half Brillouin zone > (but not over the full Brillouin zone) for the spin Chern number or spin Hall conductivity in the QSH phase. > > Wannier90 calculates the anomalous Hall conductivity (AHC) by integrating the Berry curvature over > the full Brillouin zone. Since the quantized AHC is the Chern number in units of e^2/h, I expect that > the AHC calculated by integration of the Berry curvature over the half Brillouin zone gives the spin Chern > number in the QSH phase. > > The problem is how to integrate the Berry curvature over the half Brillouin zone (but not over the full Brillouin zone) in Wannier90. > How can i overcome the problem? Is there a tricky way or a simple modification of the code? I think it is well worth your while reading the relevant sections of the code and seeing how they implement the physical equations. The Berry phase routines are largely the work of Ivo Souza, and they are very clearly presented and commented. In your case the key routine is in scr/postw90/berry.f90 In that file you will find a simple loop over points in the Brillouin Zone - I suspect it would not be hard to modify this to do what you want. You will also see from the code that there is an undocumented feature which allows you to read the points from a file (be aware that this will not work for all properties - you need to think carefully to see if this is appropriate for your problem). Note this is a practical answer - I haven?t tried to think about the physics of your question. 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 ivo_souza at ehu.es Tue Sep 16 19:21:45 2014 From: ivo_souza at ehu.es (Ivo Souza) Date: Tue, 16 Sep 2014 19:21:45 +0200 (CEST) Subject: [Wannier] Integration over the half Brillouin zone In-Reply-To: <2E15C9E6-5217-42E4-955A-89AD3CE03165@materials.ox.ac.uk> References: <20140916143244.HM.000000000000r0Y@rhdnsi.wwl1454.hanmail.net> <2E15C9E6-5217-42E4-955A-89AD3CE03165@materials.ox.ac.uk> Message-ID: Dear Kyu Won, Let me add to Jonathan's answer by saying something more about the physics. It is useful to distinguish three cases: (i) Ferromagnetic metals (ii) Quantum anomalous Hall (Chern) insulators (iii) Quantum spin-Hall insulators What you currently have in wannier90 was really developed with case (i) in mind, where you integrate the Berry curvature up to the Fermi energy to get a non-quantized anomalous Hall conductivity. In principle the same approach can also be used for case (ii), but it will not give you an exactly quantized Hall conductance except in the limit of a very dense k-point mesh. A better approach for Chern insulators is to replace the Berry curvature at each point k by a loop-Berry phase over a small square plaquette surrounding the point, and eventually cover the entire 2D BZ with such plaquettes. If you do things carefully, you are guaranteed to get an integer Chern number, as explained in this paper: http://arxiv.org/abs/cond-mat/0503172 This algorithm is quite straightforward to implement, and it will probably make it into wannier90 eventually. But I don't think this will completely solve your problem. You are interested in case (iii), which as I understand is a more subtle numerical problem. I am aware of two algorithms: http://arxiv.org/abs/cond-mat/0611423 and http://arxiv.org/abs/1102.5600 I don't know if the first method is implemented in any easily available ab intio code. But the authors of the second algorithm, Alexey Soluyanov and David Vanderbilt, have made their code package available at http://www.phys.ethz.ch/~alexeys/z2.html Hope this helps, Ivo On Tue, 16 Sep 2014, Jonathan Yates wrote: > > On 16 Sep 2014, at 06:32, ?? wrote: > > > Dear experts > > > > I am trying to use Wannier90 for the quantum spin Hall (QSH) phase in > > graphene and silicene. According to Kane and Melle, the Berry > > curvature sould be integrated over the half Brillouin zone (but not > > over the full Brillouin zone) for the spin Chern number or spin Hall > > conductivity in the QSH phase. > > > > Wannier90 calculates the anomalous Hall conductivity (AHC) by > > integrating the Berry curvature over the full Brillouin zone. Since > > the quantized AHC is the Chern number in units of e^2/h, I expect that > > the AHC calculated by integration of the Berry curvature over the half > > Brillouin zone gives the spin Chern number in the QSH phase. > > > > The problem is how to integrate the Berry curvature over the half > > Brillouin zone (but not over the full Brillouin zone) in Wannier90. > > How can i overcome the problem? Is there a tricky way or a simple > > modification of the code? > > I think it is well worth your while reading the relevant sections of the > code and seeing how they implement the physical equations. The Berry > phase routines are largely the work of Ivo Souza, and they are very > clearly presented and commented. In your case the key routine is in > scr/postw90/berry.f90 > > In that file you will find a simple loop over points in the Brillouin > Zone - I suspect it would not be hard to modify this to do what you > want. You will also see from the code that there is an undocumented > feature which allows you to read the points from a file (be aware that > this will not work for all properties - you need to think carefully to > see if this is appropriate for your problem). > > Note this is a practical answer - I haven?t tried to think about the > physics of your question. > > 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 > From zhuanghl at gmail.com Wed Sep 17 03:19:02 2014 From: zhuanghl at gmail.com (Houlong Zhuang) Date: Tue, 16 Sep 2014 18:19:02 -0700 Subject: [Wannier] Can wannier90 plot two wannier orbitals in a same xsf file? Message-ID: For example, instead of showing Gaas-orbitals 1 and 3 in separate xsf files. Is there any method that can overlap the two plots. Thank you. Houlong Zhuang -------------- next part -------------- An HTML attachment was scrubbed... URL: From rhdnsi at hanmail.net Wed Sep 17 03:49:46 2014 From: rhdnsi at hanmail.net (=?utf-8?B?6rOg7Jq0?=) Date: Wed, 17 Sep 2014 10:49:46 +0900 (KST) Subject: [Wannier] Integration over the half Brillouin zone Message-ID: <20140917104946.HM.000000000000r0p@rhdnsi.wwl1454.hanmail.net> An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Wed Sep 17 12:08:01 2014 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Wed, 17 Sep 2014 10:08:01 +0000 Subject: [Wannier] Can wannier90 plot two wannier orbitals in a same xsf file? In-Reply-To: References: Message-ID: <4B756831-2E62-4EC4-BE53-83EB88B046A4@materials.ox.ac.uk> On 17 Sep 2014, at 02:19, Houlong Zhuang wrote: > For example, instead of showing Gaas-orbitals 1 and 3 in separate xsf files. Is there any method that can overlap the two plots. It?s been a long while since I looked at this, but my memory is that Xcrysden cannot plot two orbitals at the same time (maybe it can plot the sum of them, but that is not the same thing). It might be worth looking at Jmol. The main author of Jmol added support for reading xsf files a couple of years ago, and it should have no problem plotting multiple Wannier functions. It can also plot fermi surfaces from a bxsf file, and can map properties onto that plot (e.g. one could colour code a fermi surface with the magnitude of the fermi-velocity). The only downside with Jmol is that it can be tricky to work out the commands you need to do things. It has a very powerful scripting language to give you quite precise control. However, the Jmol user list is very helpful. I have been meaning to write some notes on using Jmol to do Wannier visualisation, but I?m afraid this is not going to happy anytime soon. But perhaps someone would be willing to write some notes we could share. My final thought is to remind users of the w902pov tool included in the 2.0 release. This is for producing ray-traced isosurfaces from xsf files. 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 nickpapior at gmail.com Wed Sep 17 12:35:42 2014 From: nickpapior at gmail.com (Nick Papior Andersen) Date: Wed, 17 Sep 2014 12:35:42 +0200 Subject: [Wannier] Can wannier90 plot two wannier orbitals in a same xsf file? In-Reply-To: <4B756831-2E62-4EC4-BE53-83EB88B046A4@materials.ox.ac.uk> References: <4B756831-2E62-4EC4-BE53-83EB88B046A4@materials.ox.ac.uk> Message-ID: Or you can do it in vmd (you just need cube files). VMD allows plotting as many cubes as needed simultaneously. Just for completeness sake. :) 2014-09-17 12:08 GMT+02:00 Jonathan Yates : > > On 17 Sep 2014, at 02:19, Houlong Zhuang wrote: > > > For example, instead of showing Gaas-orbitals 1 and 3 in separate xsf > files. Is there any method that can overlap the two plots. > > It?s been a long while since I looked at this, but my memory is that > Xcrysden cannot plot two orbitals at the same time (maybe it can plot the > sum of them, but that is not the same thing). > > It might be worth looking at Jmol. The main author of Jmol added support > for reading xsf files a couple of years ago, and it should have no problem > plotting multiple Wannier functions. It can also plot fermi surfaces from a > bxsf file, and can map properties onto that plot (e.g. one could colour > code a fermi surface with the magnitude of the fermi-velocity). > The only downside with Jmol is that it can be tricky to work out the > commands you need to do things. It has a very powerful scripting language > to give you quite precise control. However, the Jmol user list is very > helpful. I have been meaning to write some notes on using Jmol to do > Wannier visualisation, but I?m afraid this is not going to happy anytime > soon. But perhaps someone would be willing to write some notes we could > share. > > My final thought is to remind users of the w902pov tool included in the > 2.0 release. This is for producing ray-traced isosurfaces from xsf files. > > 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 > -- Kind regards Nick -------------- next part -------------- An HTML attachment was scrubbed... URL: From dhv at physics.rutgers.edu Wed Sep 17 14:56:33 2014 From: dhv at physics.rutgers.edu (David Vanderbilt) Date: Wed, 17 Sep 2014 08:56:33 -0400 (EDT) Subject: [Wannier] Integration over the half Brillouin zone In-Reply-To: <20140917104946.HM.000000000000r0p@rhdnsi.wwl1454.hanmail.net> References: <20140917104946.HM.000000000000r0p@rhdnsi.wwl1454.hanmail.net> Message-ID: Kyu Won, Let me add just a couple of comments, because I think your email indicates some misunderstandings. You talked about three different quantities, and they are not all the same. Are you clear about which one you really want to calculate? One is the spin Hall conductivity. This is NOT quantized even in the QSH phase, and I don't think any of the methods that have been discussed in this thread yield this quantity. The second is the Z2 index. Kane and co-workers found a way of expressing the Z2 index in terms of an integral of the Berry curvature over a half BZ, but if I remember correctly, it also involved a Berry phase. My memory is a bit hazy at the moment. But I think their observation does not lead to any very practical scheme for computing the Z2 index. I think the two methods that Ivo mentioned are the more-or-less now-standard ones for computing the Z2 index. The third is the spin Chern number. This is a somewhat tricky beast. In my view it is not a true topological index; for example, it is possible to construct a TR-invariant insulator for which it is not defined. When it is defined, it is an integer, but again I don't think any of the methods that have been discussed in this thread yield this quantity. David Vanderbilt On Wed, 17 Sep 2014, ?? wrote: > > Dear Ivo and Jonathan > > ? > > Thank you?for your?great help. > > ? > > Kyu Won Lee From neutrinofrancese at gmail.com Wed Sep 17 15:30:52 2014 From: neutrinofrancese at gmail.com (Tommaso Francese) Date: Wed, 17 Sep 2014 15:30:52 +0200 Subject: [Wannier] significant digits Message-ID: Dear all, i?m working on a monoclinic structure, but when i run the .win with pw2wan90.x it complains, as you can see below: Something wrong! rlatt(i,j) = -0.16527961421793574 at(i,j)= -0.16416004900054443 i know that it is necessary to use the output QE file for the definition of the unit_cell_cart in Wannier90, and switch to Ang or Borh as i prefer, but being the monoclinic structure (space group P21/c ) a little bit complex than the common used in the tutorials, how many significant digits should i have to use in the definition of the third vector? I attach the output file for being clear and let you suggest to me how to fix this issue. bravais-lattice index = -12 lattice parameter (alat) = 9.7185 a.u. unit-cell volume = 946.7127 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) celldm(1)= 9.718484 celldm(2)= 1.011842 celldm(3)= 1.032453 celldm(4)= 0.000000 celldm(5)= -0.159000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.011842 0.000000 ) a(3) = ( -0.164160 0.000000 1.019319 ) Best, Tommaso Francese Universit? C? Foscari di Venezia -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Wed Sep 17 15:53:23 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Wed, 17 Sep 2014 15:53:23 +0200 Subject: [Wannier] significant digits In-Reply-To: References: Message-ID: <54199253.5070203@epfl.ch> Use as many as you have, I would say, but in practice the check in pw2wannier90.f90 that produces that error checks that the difference between the two values is < 1.e-6. You can find this information if you open the pw2wannier90.f90 source file, grep for 'Something wrong' and read the lines above to see what is checked. In your case, the difference is ~0.5% (0.165 vs. 0.164), definitely too large. Giovanni On 09/17/2014 03:30 PM, Tommaso Francese wrote: > Dear all, > i?m working on a monoclinic structure, but when i run the .win > with pw2wan90.x it complains, as you can see below: > > Something wrong! > rlatt(i,j) = -0.16527961421793574 at(i,j)= -0.16416004900054443 > > i know that it is necessary to use the output QE file for the > definition of the unit_cell_cart in Wannier90, and switch to Ang or > Borh as i prefer, but being the monoclinic structure (space group > P21/c ) a little bit complex than the common used in the tutorials, > how many significant digits should i have to use in the definition of > the third vector? > I attach the output file for being clear and let you suggest to me how > to fix this issue. > > > bravais-lattice index = -12 > lattice parameter (alat) = 9.7185 a.u. > unit-cell volume = 946.7127 (a.u.)^3 > number of atoms/cell = 12 > number of atomic types = 2 > number of electrons = 96.00 > number of Kohn-Sham states= 60 > kinetic-energy cutoff = 30.0000 Ry > charge density cutoff = 300.0000 Ry > Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) > > celldm(1)= 9.718484 celldm(2)= 1.011842 celldm(3)= 1.032453 > celldm(4)= 0.000000 celldm(5)= -0.159000 celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( 1.000000 0.000000 0.000000 ) > a(2) = ( 0.000000 1.011842 0.000000 ) > a(3) = ( -0.164160 0.000000 1.019319 ) > > Best, > Tommaso Francese > Universit? C? Foscari di Venezia > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From zhuanghl at gmail.com Wed Sep 17 16:04:55 2014 From: zhuanghl at gmail.com (Houlong Zhuang) Date: Wed, 17 Sep 2014 10:04:55 -0400 Subject: [Wannier] Hopping parameters from wannier90 Message-ID: Dear all, There are positive and negative hopping parameters in a *hr.dat file. I was wondering whether there is any convention in wannier90 that, for example, positive means anti bonding while negative means bonding between two orbitals. Or, they have completely different meanings from what I thought. Thank you. Best wishes, Houlong Zhuang -------------- next part -------------- An HTML attachment was scrubbed... URL: From neutrinofrancese at gmail.com Tue Sep 23 17:10:02 2014 From: neutrinofrancese at gmail.com (Tommaso Francese) Date: Tue, 23 Sep 2014 17:10:02 +0200 Subject: [Wannier] info iknum Message-ID: <025C2D55-2DF1-40E8-B421-99CADB4A9168@gmail.com> Dear all W90 users, come someone explain to me why i got this error? ----------------- *** Reading nnkp ----------------- Checking info from wannier.nnkp file - Real lattice is ok - Reciprocal lattice is ok Something wrong! numk= 64 iknum= 136 Thanks in advance!!! Tommaso Francese, Universit? C? Foscari di Venezia -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Tue Sep 23 18:07:14 2014 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Tue, 23 Sep 2014 16:07:14 +0000 Subject: [Wannier] info iknum In-Reply-To: <025C2D55-2DF1-40E8-B421-99CADB4A9168@gmail.com> References: <025C2D55-2DF1-40E8-B421-99CADB4A9168@gmail.com> Message-ID: <08612C37-D475-4839-8F73-7770CE86EE04@materials.ox.ac.uk> On 23 Sep 2014, at 16:10, Tommaso Francese wrote: > Dear all W90 users, > come someone explain to me why i got this error? > > ----------------- > *** Reading nnkp > ----------------- > > Checking info from wannier.nnkp file > > - Real lattice is ok > - Reciprocal lattice is ok > Something wrong! > numk= 64 iknum= 136 The number of k-points pw2wannier90 is expecting (4x4x4=64) is not equal to the number it found from the nscf calculation (136). Various ways this could have happened - one common way is that you tried to use symmetry in the nscf run, and pwscf unfolded your 64 k-points into 136. Use the nosym keyword in your nscf run. 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 neutrinofrancese at gmail.com Wed Sep 24 14:55:07 2014 From: neutrinofrancese at gmail.com (Tommaso Francese) Date: Wed, 24 Sep 2014 14:55:07 +0200 Subject: [Wannier] info Message-ID: <51E8FADB-B761-4697-A38B-196158BF5166@gmail.com> Dear all W90 users, when i set, for example, begin projection Ta: random end projection in the seed name.win, at the end of the calculation, how can i recognized the type of projection that the script has calculated? Rather than looking for the shape to the .xsf output files, is there a ?way? to understand the sequence that it will generate? How is correlated with the number of Wannier function set in .win file? Sorry for the trivial question, but i?d like to better understand how it works. Thanks in advance, Tommaso Francese Universit? C? Foscari di Venezia -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Wed Sep 24 19:41:43 2014 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Wed, 24 Sep 2014 17:41:43 +0000 Subject: [Wannier] info In-Reply-To: <51E8FADB-B761-4697-A38B-196158BF5166@gmail.com> References: <51E8FADB-B761-4697-A38B-196158BF5166@gmail.com> Message-ID: <538ACFB6-B17C-4C07-9F63-18932A48C851@materials.ox.ac.uk> On 24 Sep 2014, at 13:55, Tommaso Francese wrote: > Dear all W90 users, > when i set, for example, > > begin projection > Ta: random > end projection > > in the seed name.win, at the end of the calculation, how can i recognized the type of projection that the script has calculated? Rather than looking for the shape to the .xsf output files, is there a ?way? to understand the sequence that it will generate? How is correlated with the number of Wannier function set in .win file? > Sorry for the trivial question, but i?d like to better understand how it works. see page 42 of the user guide (which I quote below). I think this is pretty clear. Note that the number of projections will be the same as the number of requested wannier functions. The block you quote above is not correct - so I can?t tell you what it means (and if the code allows it to run, please report it as a bug) Jonathan 3.3.1 Random projections It is possible to specify the projections, for example, as follows: Begin Projections random C:sp3 End Projections in which case wannier90 uses four sp3orbitals centred on each C atom and then chooses the appropriatenumber of randomly-centred s-type Gaussian functions for the remaining projection functions. If the block only consists of the string random and no specific projection centres are given, then all of the projection centres are chosen randomly -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/