From 12307110406 at fudan.edu.cn Thu Oct 1 10:43:59 2015 From: 12307110406 at fudan.edu.cn (=?UTF-8?B?5p2o5pmf56W6?=) Date: Thu, 1 Oct 2015 16:43:59 +0800 (GMT+08:00) Subject: [Wannier] problem about frozen energy window Message-ID: <59d2c5f1.9fc9.15022928623.Coremail.12307110406@fudan.edu.cn> Hi, I am a new user of wannier90. These days I am trying to construct a TB model with the assistance of wannier90. I already get the fermi energy and correct energy band from VASP, and now want to get the Hamiltonian matrix from wannier90. However, the energy band within frozen energy window given out by wannier90 is very different from the energy band I get from VASP, which should be impossible according to the user guide. Is there any way to solve this problem?? What is the cause of this contradictory result?? -- Department of Physics, Fudan University Shengqi Yang Tel: (+86)18817873184 From nicola.marzari at epfl.ch Thu Oct 1 11:29:32 2015 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Thu, 1 Oct 2015 11:29:32 +0200 Subject: [Wannier] problem about frozen energy window In-Reply-To: <59d2c5f1.9fc9.15022928623.Coremail.12307110406@fudan.edu.cn> References: <59d2c5f1.9fc9.15022928623.Coremail.12307110406@fudan.edu.cn> Message-ID: <560CFCFC.2090300@epfl.ch> On 01/10/2015 10:43, ??? wrote: > Hi, > I am a new user of wannier90. These days I am trying to construct a TB model with the assistance of wannier90. I already get the fermi energy and correct energy band from VASP, and now want to get the Hamiltonian matrix from wannier90. However, the energy band within frozen energy window given out by wannier90 is very different from the energy band I get from VASP, which should be impossible according to the user guide. > Is there any way to solve this problem?? What is the cause of this contradictory result?? The cause is that you made an error, somewhere, sometime. The solution is to do some more work. Since you are a new user, try to make sure you follow the tutorials, try out some small changes, and understand the theory and the practice of disentangling Wannier functions. Then (it'll take a few weeks), if things still do not work, post again, with inputs, outputs, examples, etc... nicola -- ---------------------------------------------------------------------- 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 giovanni.pizzi at epfl.ch Thu Oct 1 17:47:45 2015 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 1 Oct 2015 15:47:45 +0000 Subject: [Wannier] symmetry in Boltzwann In-Reply-To: References: Message-ID: <633A0477-B99C-4FE3-BF81-499E35737264@epfl.ch> For the mailing list, as a follow up: the issue was that while the initial coordinates describe a system with tetragonal symmetry, the calculated Wannier functions do not satisfy the tetragonal symmetry (probably a tighter convergence may improve the situation) and therefore this is the cause for the difference between _xx and _yy components of the conductivity tensor. 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 29 Sep 2015, at 12:07, Giovanni Pizzi wrote: Dear Bin Xu, as a first check, could you check if the Wannier functions you get are fully converged and if they are symmetric as expected? Then, could you provide the input files, so I can check what is the problem? It will be sufficient to have the .win file, the .chk file produced when the wannierization is reached (maybe converted to formatted form using the w90chk2chk.x command, described in the user guide) and the .eig file. Please send me also the .wout files and the output of BoltzWann so we can check if convergence is achieved, etc. As the files may be big, you can send them to me directly, and we will then report back to the mailing list with the results. Giovanni -- 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 28 Sep 2015, at 22:55, Bin Xu wrote: Hello, I am a new user of wannier and Boltzwann. Recently I calculated the Fermi surface and conductivity of the tetragonal phase of SrTiO3. Overall the results are very nice, but I see one minor issue, i.e. the in-plane components of the conductivity tensor (sigma_xx and sigma_yy) are not fully symmetric. The difference is not very much (can be as large as a few percent), but it would be better to know if this is caused by my faulty usage (input etc...) or symmetrization of the code. I use abinit (wannier 1.2) to generate the inputs for wannier and boltzwann, then run in stand alone mode (wannier 2.0) for the FS and transport. I've checked that the eig file is perfectly symmetric and the FS is also symmetric. It seems the tetragonal symmetry is only slightly broken in boltzwann. Thanks in advance! Bin Xu -- University of Arkansas Physics Department Fayetteville, AR 72701 USA Tel: 479-575-2019 _______________________________________________ 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: From MOTTAC at tcd.ie Tue Oct 6 11:48:48 2015 From: MOTTAC at tcd.ie (Carlo Motta) Date: Tue, 6 Oct 2015 10:48:48 +0100 Subject: [Wannier] Issue with convergence Message-ID: Dear Wannier90 users, I write to ask for some help. I am trying to wannierize the valence band of a perovskite material, I tried with many initial centers but it seems that I am not able to converge the calculation. I reach a value of Delta~1E-14 but then it increases and does not converge. I think that in order to have a good result I should reach something on the order of E-20. However, even if I stop the calculation once the E-14 Delta has been reached (by tuning num_iter), the XSF file contains all NaN, which is worrying me. Could anyone give me a hint? Thank you in advance, -- Carlo Motta PostDoc Researcher School of Physics and CRANN, Trinity College Dublin, Dublin 2, IRELAND http://sites.google.com/site/carlomottaphd -------------- next part -------------- A non-text attachment was scrubbed... Name: MAPbBr3.wout Type: application/octet-stream Size: 64897 bytes Desc: MAPbBr3.wout URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: MAPbBr3.win Type: application/octet-stream Size: 12161 bytes Desc: MAPbBr3.win URL: From giovanni.pizzi at epfl.ch Tue Oct 6 12:14:38 2015 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Tue, 6 Oct 2015 12:14:38 +0200 Subject: [Wannier] Issue with convergence In-Reply-To: References: Message-ID: <56139F0E.1000301@epfl.ch> Dear Carlo, from the file you sent, it seems that after getting to 1e-14, the delta does not go increase again, but it actually drops to zero. 1e-14 is already extremely tight, and I think that numerically you cannot go lower than this due to the finite precision of float numbers. Note also that the syntax you are using is in practice asking only for a s orbital on a single Pb atom, check if this is what you want (I don't think that the l=0:l=1 syntax is valid, even if Wannier90 is not complaining). Check also that the single band you are considering is actually disentangled from the other ones. Finally, I don't know why the XSF contains NaN, it is difficult to say why it happens with the info you provided. Best, Giovanni On 10/06/2015 11:48 AM, Carlo Motta wrote: > Dear Wannier90 users, > > I write to ask for some help. > I am trying to wannierize the valence band of a perovskite material, I tried with many initial centers but it seems that I am not able to converge the calculation. > I reach a value of Delta~1E-14 but then it increases and does not converge. I think that in order to have a good result I should reach something on the order of E-20. > > However, even if I stop the calculation once the E-14 Delta has been reached (by tuning num_iter), the XSF file contains all NaN, which is worrying me. > > Could anyone give me a hint? > > Thank you in advance, > > > -- > > Carlo Motta > > PostDoc Researcher > School of Physics and CRANN, > Trinity College Dublin, > Dublin 2, IRELAND > http://sites.google.com/site/carlomottaphd > > > _______________________________________________ > 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 MOTTAC at tcd.ie Tue Oct 6 14:13:21 2015 From: MOTTAC at tcd.ie (Carlo Motta) Date: Tue, 6 Oct 2015 13:13:21 +0100 Subject: [Wannier] R: Issue with convergence In-Reply-To: <56139F0E.1000301@epfl.ch> References: , <56139F0E.1000301@epfl.ch> Message-ID: Dear Giovanni, thank you very much for your kind reply. Would you like to have a look at the wannier band attached? It is "almost" the same as the pw one. Would you call it entangled? It is actually separated from the lower ones, although it falls in an energy range where also other bands are present. Your comment would be very helpful for me! As for the XSF, I attached it to this email (I had to cut out some NaN lines, they are all the same...). I can't really understand why is it behaving so, it used to work with other systems. Many thanks again, Carlo -- Carlo Motta PostDoc Researcher School of Physics and CRANN, Trinity College Dublin, Dublin 2, IRELAND http://sites.google.com/site/carlomottaphd ________________________________________ Da: Wannier [wannier-bounces at quantum-espresso.org] per conto di Giovanni Pizzi [giovanni.pizzi at epfl.ch] Inviato: marted? 6 ottobre 2015 11.14 A: wannier at quantum-espresso.org Oggetto: Re: [Wannier] Issue with convergence Dear Carlo, from the file you sent, it seems that after getting to 1e-14, the delta does not go increase again, but it actually drops to zero. 1e-14 is already extremely tight, and I think that numerically you cannot go lower than this due to the finite precision of float numbers. Note also that the syntax you are using is in practice asking only for a s orbital on a single Pb atom, check if this is what you want (I don't think that the l=0:l=1 syntax is valid, even if Wannier90 is not complaining). Check also that the single band you are considering is actually disentangled from the other ones. Finally, I don't know why the XSF contains NaN, it is difficult to say why it happens with the info you provided. Best, Giovanni On 10/06/2015 11:48 AM, Carlo Motta wrote: Dear Wannier90 users, I write to ask for some help. I am trying to wannierize the valence band of a perovskite material, I tried with many initial centers but it seems that I am not able to converge the calculation. I reach a value of Delta~1E-14 but then it increases and does not converge. I think that in order to have a good result I should reach something on the order of E-20. However, even if I stop the calculation once the E-14 Delta has been reached (by tuning num_iter), the XSF file contains all NaN, which is worrying me. Could anyone give me a hint? Thank you in advance, -- Carlo Motta PostDoc Researcher School of Physics and CRANN, Trinity College Dublin, Dublin 2, IRELAND http://sites.google.com/site/carlomottaphd _______________________________________________ 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 marco.gibertini at epfl.ch Tue Oct 6 15:16:20 2015 From: marco.gibertini at epfl.ch (Gibertini Marco) Date: Tue, 06 Oct 2015 15:16:20 +0200 Subject: [Wannier] R: Issue with convergence In-Reply-To: References: , <56139F0E.1000301@epfl.ch> Message-ID: <5613C9A4.1080104@epfl.ch> Dear Carlo, the attachments are missing, but if you say that the bands do not cross you do not have to disentangle them even if their energy ranges overlap (just make sure that your path includes all relevant high-symmetry lines). In addition to what Giovanni said, maybe you could improve the wannierization by choosing a better initial position for your s orbital. As far as the NaN are concerned, it must a problem related to the unk files. These files are not needed for the wannierization (that's why everything goes smoothly) but they are used to plot the Wannier functions in real space. Since they are binary files produced by pw2wannier90 the problem might arise from your compilation. For instance, did you use the same compiler for pw, pw2wannier90 and wannier90? Hope this helps! Best, Marco -- **** Marco Gibertini **************************************** Post-doctoral Research Scientist Theory and Simulation of Materials ?cole Polytechnique F?d?rale de Lausanne From junwen.li at nist.gov Tue Oct 6 16:12:14 2015 From: junwen.li at nist.gov (Li, Junwen) Date: Tue, 6 Oct 2015 14:12:14 +0000 Subject: [Wannier] Issue with convergence In-Reply-To: References: Message-ID: Dear Carlo, In a perovskite material the valence bands near the Fermi level are mainly derived from the s orbital of Pb and the p orbital of Br. There are also some contributions from the p orbital of Pb and the s orbital of Br. So s and p orbitals for both Pb and Br should be included in the calculations for the perovskite materials. Junwen Li Postdoctoral Research Associate Energy Research Group National Institute of Standards and Technology Gaithersburg, MD 20899 USA -----Original Message----- From: Wannier [mailto:wannier-bounces at quantum-espresso.org] On Behalf Of Carlo Motta Sent: Tuesday, October 06, 2015 5:49 AM To: wannier at quantum-espresso.org Subject: [Wannier] Issue with convergence Dear Wannier90 users, I write to ask for some help. I am trying to wannierize the valence band of a perovskite material, I tried with many initial centers but it seems that I am not able to converge the calculation. I reach a value of Delta~1E-14 but then it increases and does not converge. I think that in order to have a good result I should reach something on the order of E-20. However, even if I stop the calculation once the E-14 Delta has been reached (by tuning num_iter), the XSF file contains all NaN, which is worrying me. Could anyone give me a hint? Thank you in advance, -- Carlo Motta PostDoc Researcher School of Physics and CRANN, Trinity College Dublin, Dublin 2, IRELAND http://sites.google.com/site/carlomottaphd From 812178097 at qq.com Sun Oct 18 11:53:30 2015 From: 812178097 at qq.com (=?ISO-8859-1?B?TGl0dGxlY2goY2hsKQ==?=) Date: Sun, 18 Oct 2015 17:53:30 +0800 Subject: [Wannier] unit of the interpolated velocity Message-ID: Dear Mr/Mrs I have a question about the dimensions of the velocity in this progam. I am using the postw90 module to obtain the interpolated energy eigenvalues and the velocity at arbitrary k point.It can be seen from the output file that the energy eigenvalues is in the unit of eV, but how about the unit of velocity? -------------- next part -------------- An HTML attachment was scrubbed... URL: From kenan.song at icn.cat Wed Oct 28 10:51:54 2015 From: kenan.song at icn.cat (Kenan Song) Date: Wed, 28 Oct 2015 09:51:54 +0000 Subject: [Wannier] Enquiry about the error in using pw2wannier90.x Message-ID: Dear All, I am a new user of wannier90 code. I am trying to do band structure calculation by wannier90 code but after I executed pw2wannier90.x command, I got an error message, saying that Error in routine pw2wannier90 (12): Direct lattice mismatch. I cannot figure out what is wrong with my calculation. I upload my input file into the attachment. Would you anyone give me some suggestions on how to sort it out? Many thanks in advance. Kenan Song -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... 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Name: 3QLBi2Se3.pw2wan.out Type: application/octet-stream Size: 2188 bytes Desc: 3QLBi2Se3.pw2wan.out URL: From giovanni.cantele at spin.cnr.it Wed Oct 28 11:32:14 2015 From: giovanni.cantele at spin.cnr.it (Giovanni Cantele) Date: Wed, 28 Oct 2015 11:32:14 +0100 Subject: [Wannier] Enquiry about the error in using pw2wannier90.x In-Reply-To: References: Message-ID: <9E7C269C-21A9-4C99-B9B8-921BA4D318C8@spin.cnr.it> this error means that at least one of the components of the direct lattice vectors read from the nnkp file [rlatt(i,j)] does not match (within a threshold that in pw2wannier90.x is fixed to 10^-6 if I well remember) the same component read from the outdir of the pw.x run [at(i,j)]. This is quite strange because the nnkp file is generated directly from the seedname.win, where you exactly copied the same lattice vectors as in the input of pw.x. Maybe it is a stupid suggestion, what I would do is to write all the components (in both *win and *.nscf.in) of the cell parameters with at most 6 digits (you don?t actually need so many digits to represent atomic positions and/or cell parameters, nothing will change with less significant digits) and see if it works. Giovanni > On 28 Oct 2015, at 10:51, Kenan Song wrote: > > Dear All, > > I am a new user of wannier90 code. I am trying to do band structure calculation by wannier90 code but after I executed pw2wannier90.x command, I got an error message, saying that Error in routine pw2wannier90 (12): Direct lattice mismatch. I cannot figure out what is wrong with my calculation. I upload my input file into the attachment. Would you anyone give me some suggestions on how to sort it out? > > Many thanks in advance. > > Kenan Song > <3QLBi2Se3.nscf.in><3QLBi2Se3.win><3QLBi2Se3.pw2wan.in><3QLBi2Se3.nnkp><3QLBi2Se3.pw2wan.out>_______________________________________________ > 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 giovanni.pizzi at epfl.ch Wed Oct 28 11:32:18 2015 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Wed, 28 Oct 2015 11:32:18 +0100 Subject: [Wannier] Enquiry about the error in using pw2wannier90.x In-Reply-To: References: Message-ID: <5630A432.9060206@epfl.ch> Dear Kenan, as the error message says, the lattice information you provided in QE and to Wannier are different. The error message also points out the two values (just a few lines above): rlatt(i,j) = 10.861689565570888 at(i,j)= 10.861694161565579 (these are values in alat units, I think). However, this value does not correspond to the value in your nnkp file (generated from the .win file), which contain: begin real_lattice 4.1429973 0.0000000 0.0000000 -2.0714984 3.5879394 0.0000000 0.0000000 0.0000000 44.9999657 end real_lattice (these are angstrom). typically QE defines alat from the length of the first vector, so in your case the value for the third vector in units of alat is: 44.9999657/4.1429973 = 10.8616932238889, different from both numbers. Therefore, a question: are you sure you are running pw2wannier90.x against the correct file? Also, I guess you did a vc-relax calculation before the bands: what are the final lattice parameters given by QE? I think QE ignores what you wrote in the input and uses what he stored in the XML file, that is, the result of the vc-relax. I think you should find the values QE is using in the output of your bands calculation (at least if you have verbosity high, but this is maybe not necessary). Best, Giovanni On 10/28/2015 10:51 AM, Kenan Song wrote: > Dear All, > > I am a new user of wannier90 code. I am trying to do band structure > calculation by wannier90 code but after I executed pw2wannier90.x > command, I got an error message, saying that Error in routine > pw2wannier90 (12): Direct lattice mismatch. I cannot figure out what > is wrong with my calculation. I upload my input file into the > attachment. Would you anyone give me some suggestions on how to sort > it out? > > Many thanks in advance. > > Kenan Song > > > _______________________________________________ > 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 kenan.song at icn.cat Thu Oct 29 12:13:18 2015 From: kenan.song at icn.cat (Kenan Song) Date: Thu, 29 Oct 2015 11:13:18 +0000 Subject: [Wannier] Enquiry about the Error of pw2wannier90.x calculation Message-ID: Dear All, I am a new user of wannier90 code. I am currently doing the non-collinear band structure calculation of a slab model of Bi2Se3 system by QUANTUM ESPRESSO and I want to get wannierisation for the band structure. I ran the command $ mpirun -np 14 pw2wannier90.x < 3QLBi2Se3.pw2wan.in > 3QLBi2Se3.pw2wan.out & but after a while, the calculation failed and CRASH file gave information that from pw2wannier90 : error # 1 write_unk not implemented with ncls. I am not sure why I have this error message. I take a snapshot of my screen and upload it with other files into the attachment. Would anyone give me any suggestions on how to sort out this problem? Thanks a lot in advance. Kind regards, Kenan Song -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: 3QLBi2Se3.nscf.in Type: application/octet-stream Size: 7769 bytes Desc: 3QLBi2Se3.nscf.in URL: -------------- next part -------------- A non-text attachment was scrubbed... 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Name: 3QLBi2Se3.win Type: application/octet-stream Size: 6080 bytes Desc: 3QLBi2Se3.win URL: From nicola.marzari at epfl.ch Thu Oct 29 12:20:43 2015 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Thu, 29 Oct 2015 14:20:43 +0300 Subject: [Wannier] Enquiry about the Error of pw2wannier90.x calculation In-Reply-To: References: Message-ID: <5632010B.3080806@epfl.ch> On 29/10/2015 14:13, Kenan Song wrote: > Dear All, > > I am a new user of wannier90 code. I am currently doing the > non-collinear band structure calculation of a slab model of Bi2Se3 > system by QUANTUM ESPRESSO and I want to get wannierisation for the band > structure. > > I ran the command $ mpirun -np 14 pw2wannier90.x < 3QLBi2Se3.pw2wan.in > > 3QLBi2Se3.pw2wan.out & but after a while, the calculation failed and > CRASH file gave information that from pw2wannier90 : error # 1 > write_unk not implemented with ncls. I am not sure why I have this error > message. I take a snapshot of my screen and upload it with other files > into the attachment. Dear Kenan, I have never used the non-collinear code myself, but the error message seems crystal clear - what is there to understand more? If anything, write_unk is only for graphical purposes, so you do not need to write the unk. nicola -- ---------------------------------------------------------------------- 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 giovanni.cantele at spin.cnr.it Thu Oct 29 12:22:47 2015 From: giovanni.cantele at spin.cnr.it (Giovanni Cantele) Date: Thu, 29 Oct 2015 12:22:47 +0100 Subject: [Wannier] Enquiry about the Error of pw2wannier90.x calculation In-Reply-To: References: Message-ID: <1431A63E-5649-4462-8A13-6E826A18DC49@spin.cnr.it> write_unk is needed when you want to plot the wannier functions (so to draw three dimensional contour plots of the wannier functions). However, the writing of the needed files is NOT implemented for non collinear calculations, as yours, so you just set write_unk = .false. in the pw2wannier.x input and it should work. Giovanni > On 29 Oct 2015, at 12:13, Kenan Song wrote: > > Dear All, > > I am a new user of wannier90 code. I am currently doing the non-collinear band structure calculation of a slab model of Bi2Se3 system by QUANTUM ESPRESSO and I want to get wannierisation for the band structure. > > I ran the command $ mpirun -np 14 pw2wannier90.x < 3QLBi2Se3.pw2wan.in > 3QLBi2Se3.pw2wan.out & but after a while, the calculation failed and CRASH file gave information that from pw2wannier90 : error # 1 write_unk not implemented with ncls. I am not sure why I have this error message. I take a snapshot of my screen and upload it with other files into the attachment. > > Would anyone give me any suggestions on how to sort out this problem? Thanks a lot in advance. > > Kind regards, > > Kenan Song > <3QLBi2Se3.nscf.in><3QLBi2Se3.nscf.out><3QLBi2Se3.pw2wan.in><3QLBi2Se3.pw2wan.out><3QLBi2Se3.win>_______________________________________________ > 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: