From ch-wang at outlook.com Mon Feb 1 14:06:27 2016 From: ch-wang at outlook.com (chong wang) Date: Mon, 1 Feb 2016 21:06:27 +0800 Subject: [Wannier] gauge problems in mmn file In-Reply-To: References: Message-ID: > On Jan 31, 2016, at 5:58 PM, chong wang wrote: > > Dear wannier users and developers: > > I have been working on velocity matrix(berry connection of different bands) in band theory recently. Since wannier code does not output velocity matrix, I have been looking at the source code these days. > > As you have probably known, calculating of berry connection suffers 'smooth gauge problem?. That is, since bloch wave functions can be multiplied by an arbitrary phase, one must obtain a smooth gauge for bloch wave functions to calculate finite difference. > > I noticed that some source code directly used discrete versions of formula in MV90(Maximally localized generalized Wannier functions for composite energy bands), which requires ?mmn' matrix to be continuous in brillouin zone. Initial ?mmn? matrix is read from .mmn file. Does this mean in .mmn file gauge has already been fixed in some way? > > Looking forward to your reply! > > Best? > > Chong Wang > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier I am sorry to ask such a question before a comprehensive literature survey. Projections are done to ensure a smooth gauge. However, I still don?t know if ?mmn? files are written before or after the projection. From nicola.marzari at epfl.ch Mon Feb 1 14:39:51 2016 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Mon, 1 Feb 2016 14:39:51 +0100 Subject: [Wannier] gauge problems in mmn file In-Reply-To: References: Message-ID: <56AF6027.9030606@epfl.ch> mmn are calculated before the wannierization umn is the result of the wannierization, so that the overlaps, if recalculated with the umn rotated wavefunctions, would be smooth. not sure if there is an option to rewrite the updated mmn nicola On 01/02/2016 14:06, chong wang wrote: > >> On Jan 31, 2016, at 5:58 PM, chong wang wrote: >> >> Dear wannier users and developers: >> >> I have been working on velocity matrix(berry connection of different bands) in band theory recently. Since wannier code does not output velocity matrix, I have been looking at the source code these days. >> >> As you have probably known, calculating of berry connection suffers 'smooth gauge problem?. That is, since bloch wave functions can be multiplied by an arbitrary phase, one must obtain a smooth gauge for bloch wave functions to calculate finite difference. >> >> I noticed that some source code directly used discrete versions of formula in MV90(Maximally localized generalized Wannier functions for composite energy bands), which requires ?mmn' matrix to be continuous in brillouin zone. Initial ?mmn? matrix is read from .mmn file. Does this mean in .mmn file gauge has already been fixed in some way? >> >> Looking forward to your reply! >> >> Best? >> >> Chong Wang >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > I am sorry to ask such a question before a comprehensive literature survey. Projections are done to ensure a smooth gauge. However, I still don?t know if ?mmn? files are written before or after the projection. > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project From spi at ucdavis.edu Fri Feb 12 23:57:08 2016 From: spi at ucdavis.edu (Shu-Ting Pi) Date: Fri, 12 Feb 2016 14:57:08 -0800 Subject: [Wannier] What are the spin components of WFs? Message-ID: Hello all, I'm using W90 to wannierise a spin-orbit coupled system. The band structure agrees with ab initio very well. However, I can't find any information regarding the spin components of WFs. Can anyone tell me how to extract the spin information of WFs? Thanks! -------------- next part -------------- An HTML attachment was scrubbed... URL: From kevin60105 at gmail.com Sat Feb 13 02:51:41 2016 From: kevin60105 at gmail.com (KuangChung Wang) Date: Fri, 12 Feb 2016 20:51:41 -0500 Subject: [Wannier] CoSi2 wannier Message-ID: Dear wannier community: I am trying to work on CoSi2. Using the initial projection as shown. However, the spreading is still quite large. Wonder if there are good suggestions on how to choose the projections. Or if the disentanglement is needed in this case. Thank you. Begin Projections Co:sp3;l=2 Si:sp3 End Projections -- Sincerely, Kuang Wang Ph.D. Student||Electrical Engineering | Purdue U. -------------- next part -------------- An HTML attachment was scrubbed... URL: From jesse.vaitkus at rmit.edu.au Sat Feb 13 03:06:13 2016 From: jesse.vaitkus at rmit.edu.au (Jesse Vaitkus) Date: Sat, 13 Feb 2016 13:06:13 +1100 Subject: [Wannier] CoSi2 wannier In-Reply-To: References: Message-ID: Hello Kuang, unfortunately not much can be done without a little bit more information, could you post an image of the bands you list to project? This will help us know if disentanglement is needed. It is also preferable if you provide the re rest of your .win file. Otherwise general advice is to make sure that your system is well converged before wannierisation with a suitable number of k points. Cheers, Jesse Vaitkus On 13/02/2016 12:51 pm, "KuangChung Wang" wrote: > Dear wannier community: > > I am trying to work on CoSi2. Using the initial projection as shown. > However, the spreading is still quite large. Wonder if there are good > suggestions on how to choose the projections. Or if the disentanglement is > needed in this case. Thank you. > > Begin Projections > > Co:sp3;l=2 > > Si:sp3 > > End Projections > > -- > Sincerely, > Kuang Wang > Ph.D. Student||Electrical Engineering | Purdue U. > > > _______________________________________________ > 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 kevin60105 at gmail.com Sat Feb 13 05:11:44 2016 From: kevin60105 at gmail.com (KuangChung Wang) Date: Fri, 12 Feb 2016 23:11:44 -0500 Subject: [Wannier] CoSi2 wannier In-Reply-To: References: Message-ID: I am not sure if I can post a png and a text file directly. Let me try. [image: Inline image 1] On Fri, Feb 12, 2016 at 9:06 PM, Jesse Vaitkus wrote: > Hello Kuang, > > unfortunately not much can be done without a little bit more information, > could you post an image of the bands you list to project? > > This will help us know if disentanglement is needed. > > It is also preferable if you provide the re rest of your .win file. > > Otherwise general advice is to make sure that your system is well > converged before wannierisation with a suitable number of k points. > > Cheers, > Jesse Vaitkus > On 13/02/2016 12:51 pm, "KuangChung Wang" wrote: > >> Dear wannier community: >> >> I am trying to work on CoSi2. Using the initial projection as shown. >> However, the spreading is still quite large. Wonder if there are good >> suggestions on how to choose the projections. Or if the disentanglement is >> needed in this case. Thank you. >> >> Begin Projections >> >> Co:sp3;l=2 >> >> Si:sp3 >> >> End Projections >> >> -- >> Sincerely, >> Kuang Wang >> Ph.D. Student||Electrical Engineering | Purdue U. >> >> >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier >> >> -- Sincerely, Kuang-Chung Wang Ph.D. Student||Electrical Engineering | Purdue U. M.S. EE | NTU & UC Santa Barbara B.S. Electrical Engineering| Nation Taiwan University -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: EK_sp_energies.datEKcombo.png Type: image/png Size: 119901 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier90.win Type: application/octet-stream Size: 62145 bytes Desc: not available URL: From kevin60105 at gmail.com Sat Feb 13 17:04:29 2016 From: kevin60105 at gmail.com (KuangChung Wang) Date: Sat, 13 Feb 2016 11:04:29 -0500 Subject: [Wannier] CoSi2 wannier In-Reply-To: References: Message-ID: Please allow me to post it again. Since I wasn't aware of how this forum is organized and just posted scattered info. Let me redo the job. Dear wannier community: I am trying to work on CoSi2. Using the initial projection as shown. However, the spreading is still quite large and the Bandstructure is quite wiggling. Although it looks good enough if we just consider the bands around Ef~8eV Wonder if there are good suggestions on how to choose the projections. Or if the disentanglement is needed in this case. Thank you. Here I have appended the bandstructure and the *.win file.[image: Inline image 1] -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: EK_sp_energies.datEKcombo.png Type: image/png Size: 119901 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier90.win Type: application/octet-stream Size: 62145 bytes Desc: not available URL: From jinluocheng.phys at gmail.com Sat Feb 13 17:12:58 2016 From: jinluocheng.phys at gmail.com (JinLuo Cheng) Date: Sat, 13 Feb 2016 17:12:58 +0100 Subject: [Wannier] CoSi2 wannier In-Reply-To: References: Message-ID: <56BF560A.6090609@gmail.com> Some general comments: In fact, I think this band fitting is not good enough, which may be one of the signature that the spread is still quite large. Because all these bands are crossed, I think it is better to use disentanglement. And by the way, it is necessary to check if your projections are good for these bands, which can be justified from a kind of projected density of states calculation (I heard this from someone else, but I have no idea how to do it). Best, JinLuo On 2016?02?13? 17:04, KuangChung Wang wrote: > Please allow me to post it again. Since I wasn't aware of how this > forum is organized and just posted scattered info. Let me redo the job. > > Dear wannier community: > > I am trying to work on CoSi2. Using the initial projection as shown. > However, the spreading is still quite large and the Bandstructure is > quite wiggling. Although it looks good enough if we just consider the > bands around Ef~8eV Wonder if there are good suggestions on how to > choose the projections. Or if the disentanglement is needed in this > case. Thank you. > > Here I have appended the bandstructure and the *.win file.Inline image 1 > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -- ----------------------------------------------------------- JinLuo Cheng B-Phot, Floor 9, Building F Pleinlaan 2, 1050 Elsene, Belgium Email: jinluocheng.phys at gmail.com, jcheng at b-phot.org ----------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: image/png Size: 119901 bytes Desc: not available URL: From pipidog at gmail.com Tue Feb 16 23:32:21 2016 From: pipidog at gmail.com (Shu-Ting Pi) Date: Tue, 16 Feb 2016 14:32:21 -0800 Subject: [Wannier] How to get spin information of Wannier functions? Message-ID: ?Dear all, Is there any way to explore the spin texture of WFs? I used spinor WFs to interpolate the band structure of a spin-orbit coupled systems. The band structures fit very well. However, I got no idea regarding the spin texture of WFs. I checked wout and many other output files, but none of them contains this information. Is there any way that I can get the spin information of each WF? Thanks! ? -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Wed Feb 17 07:56:09 2016 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Wed, 17 Feb 2016 06:56:09 +0000 Subject: [Wannier] How to get spin information of Wannier functions? In-Reply-To: References: Message-ID: Dear Shu-Ting Pi, first of all please remember to sign your posts with your scientific affiliation. Then, regarding your questions: did you check for instance example 17 of the tutorial? http://www.wannier.org/doc/tutorial.pdf Best, Giovanni On 16 Feb 2016, at 23:32, Shu-Ting Pi > wrote: ?Dear all, Is there any way to explore the spin texture of WFs? I used spinor WFs to interpolate the band structure of a spin-orbit coupled systems. The band structures fit very well. However, I got no idea regarding the spin texture of WFs. I checked wout and many other output files, but none of them contains this information. Is there any way that I can get the spin information of each WF? Thanks! ? _______________________________________________ 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 pipidog at gmail.com Wed Feb 17 23:05:08 2016 From: pipidog at gmail.com (Shu-Ting Pi) Date: Wed, 17 Feb 2016 14:05:08 -0800 Subject: [Wannier] How to get spin information of Wannier functions? In-Reply-To: References: Message-ID: Hello Giovanni, Thank you for your suggestion. I've checked ex.17, but I'm still confused about it. I'm using abinit to output "mmn" and "amn" files. Then I use w90 with input files very close to ex.17 (spinor=true) and I got band interpolation very well. However, during the calculation, I got no "spn" file. Is it because abinit is interfaced with w90 1.2 version rather than 2.0? Actually all that I want to know is the spin of each WF. Is the spin of each WF not well-defined? If so, would that be possible to extract it from w90-1.2 ? Thanks, Shu-Ting ----- Shu-Ting Pi University of California, Irvine On Tue, Feb 16, 2016 at 10:56 PM, Giovanni Pizzi wrote: > Dear Shu-Ting Pi, > > first of all please remember to sign your posts with your scientific > affiliation. > > Then, regarding your questions: did you check for instance example 17 of > the tutorial? http://www.wannier.org/doc/tutorial.pdf > > Best, > > Giovanni > > > On 16 Feb 2016, at 23:32, Shu-Ting Pi wrote: > > ?Dear all, > > Is there any way to explore the spin texture of WFs? > I used spinor WFs to interpolate the band structure of a spin-orbit > coupled > systems. The band structures fit very well. > However, I got no idea regarding the spin texture of WFs. > I checked wout and many other output files, but none of them contains > this information. Is there any way that I can get the spin information > of each WF? > > Thanks! ? > _______________________________________________ > 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 Feb 17 23:33:38 2016 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Wed, 17 Feb 2016 22:33:38 +0000 Subject: [Wannier] How to get spin information of Wannier functions? In-Reply-To: References: Message-ID: <3BCE846A-0215-462C-B77F-2323D8B7DC44@epfl.ch> Dear Shu-Ting, Indeed, without the .spn file, Wannier does not have any information on the spin of the states. The use of .spn has been added in Wannier 2.0, and while the Quantum Espresso interface has been updated to produce it, most other interfaces are still lagging behind. I suggest that you contact directly the Abinit developers to know what is the status of the interface, and if there is already someone working on the support of .spn. Best, Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI PRN-MARVEL Room MED2 1326 Station 9 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 17 Feb 2016, at 23:05, Shu-Ting Pi > wrote: Hello Giovanni, Thank you for your suggestion. I've checked ex.17, but I'm still confused about it. I'm using abinit to output "mmn" and "amn" files. Then I use w90 with input files very close to ex.17 (spinor=true) and I got band interpolation very well. However, during the calculation, I got no "spn" file. Is it because abinit is interfaced with w90 1.2 version rather than 2.0? Actually all that I want to know is the spin of each WF. Is the spin of each WF not well-defined? If so, would that be possible to extract it from w90-1.2 ? Thanks, Shu-Ting ----- Shu-Ting Pi University of California, Irvine On Tue, Feb 16, 2016 at 10:56 PM, Giovanni Pizzi > wrote: Dear Shu-Ting Pi, first of all please remember to sign your posts with your scientific affiliation. Then, regarding your questions: did you check for instance example 17 of the tutorial? http://www.wannier.org/doc/tutorial.pdf Best, Giovanni On 16 Feb 2016, at 23:32, Shu-Ting Pi > wrote: ?Dear all, Is there any way to explore the spin texture of WFs? I used spinor WFs to interpolate the band structure of a spin-orbit coupled systems. The band structures fit very well. However, I got no idea regarding the spin texture of WFs. I checked wout and many other output files, but none of them contains this information. Is there any way that I can get the spin information of each WF? Thanks! ? _______________________________________________ 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 bssraju at iitk.ac.in Wed Feb 24 11:49:38 2016 From: bssraju at iitk.ac.in (bssraju at iitk.ac.in) Date: Wed, 24 Feb 2016 16:19:38 +0530 Subject: [Wannier] silicane bandstructure Message-ID: sir, i am raju, trying to do bandstructure calculations of silicane. with the following parameters i am unable to reproduce the bandstructure that i have got in pwscf calculations. can you suggest which parameters i have to tweak? &control calculation='nscf' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' prefix='silicane_abc' wf_collect = .true. / &system ibrav=0, nat=4, ntyp=2, ecutwfc=50.d0, ecutrho=500.d0, nbnd=16,nosym=.true., occupations='smearing', smearing='gauss', degauss=0.02 / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.3, conv_thr = 1.0d-6 / ATOMIC_SPECIES H 1.007940 H.pbe-rrkjus.UPF Si 28.085500 Si.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS angstrom Si 0.935 0.590 1.882 Si 2.510 3.151 1.986 H 2.779 3.322 2.256 H 1.402 0.859 1.612 CELL_PARAMETERS angstrom 3.84 0.00 0.00 -1.92 3.32 0.00 0.00 0.00 10.56 K_POINTS crystal 100 0.00000000 0.00000000 0.00000000 1.000000e-02 0.00000000 0.10000000 0.00000000 1.000000e-02 0.00000000 0.20000000 0.00000000 1.000000e-02 0.00000000 0.30000000 0.00000000 1.000000e-02 0.00000000 0.40000000 0.00000000 1.000000e-02 0.00000000 0.50000000 0.00000000 1.000000e-02 0.00000000 0.60000000 0.00000000 1.000000e-02 0.00000000 0.70000000 0.00000000 1.000000e-02 0.00000000 0.80000000 0.00000000 1.000000e-02 0.00000000 0.90000000 0.00000000 1.000000e-02 0.10000000 0.00000000 0.00000000 1.000000e-02 0.10000000 0.10000000 0.00000000 1.000000e-02 0.10000000 0.20000000 0.00000000 1.000000e-02 0.10000000 0.30000000 0.00000000 1.000000e-02 0.10000000 0.40000000 0.00000000 1.000000e-02 0.10000000 0.50000000 0.00000000 1.000000e-02 0.10000000 0.60000000 0.00000000 1.000000e-02 0.10000000 0.70000000 0.00000000 1.000000e-02 0.10000000 0.80000000 0.00000000 1.000000e-02 0.10000000 0.90000000 0.00000000 1.000000e-02 0.20000000 0.00000000 0.00000000 1.000000e-02 0.20000000 0.10000000 0.00000000 1.000000e-02 0.20000000 0.20000000 0.00000000 1.000000e-02 0.20000000 0.30000000 0.00000000 1.000000e-02 0.20000000 0.40000000 0.00000000 1.000000e-02 0.20000000 0.50000000 0.00000000 1.000000e-02 0.20000000 0.60000000 0.00000000 1.000000e-02 0.20000000 0.70000000 0.00000000 1.000000e-02 0.20000000 0.80000000 0.00000000 1.000000e-02 0.20000000 0.90000000 0.00000000 1.000000e-02 0.30000000 0.00000000 0.00000000 1.000000e-02 0.30000000 0.10000000 0.00000000 1.000000e-02 0.30000000 0.20000000 0.00000000 1.000000e-02 0.30000000 0.30000000 0.00000000 1.000000e-02 0.30000000 0.40000000 0.00000000 1.000000e-02 0.30000000 0.50000000 0.00000000 1.000000e-02 0.30000000 0.60000000 0.00000000 1.000000e-02 0.30000000 0.70000000 0.00000000 1.000000e-02 0.30000000 0.80000000 0.00000000 1.000000e-02 0.30000000 0.90000000 0.00000000 1.000000e-02 0.40000000 0.00000000 0.00000000 1.000000e-02 0.40000000 0.10000000 0.00000000 1.000000e-02 0.40000000 0.20000000 0.00000000 1.000000e-02 0.40000000 0.30000000 0.00000000 1.000000e-02 0.40000000 0.40000000 0.00000000 1.000000e-02 0.40000000 0.50000000 0.00000000 1.000000e-02 0.40000000 0.60000000 0.00000000 1.000000e-02 0.40000000 0.70000000 0.00000000 1.000000e-02 0.40000000 0.80000000 0.00000000 1.000000e-02 0.40000000 0.90000000 0.00000000 1.000000e-02 0.50000000 0.00000000 0.00000000 1.000000e-02 0.50000000 0.10000000 0.00000000 1.000000e-02 0.50000000 0.20000000 0.00000000 1.000000e-02 0.50000000 0.30000000 0.00000000 1.000000e-02 0.50000000 0.40000000 0.00000000 1.000000e-02 0.50000000 0.50000000 0.00000000 1.000000e-02 0.50000000 0.60000000 0.00000000 1.000000e-02 0.50000000 0.70000000 0.00000000 1.000000e-02 0.50000000 0.80000000 0.00000000 1.000000e-02 0.50000000 0.90000000 0.00000000 1.000000e-02 0.60000000 0.00000000 0.00000000 1.000000e-02 0.60000000 0.10000000 0.00000000 1.000000e-02 0.60000000 0.20000000 0.00000000 1.000000e-02 0.60000000 0.30000000 0.00000000 1.000000e-02 0.60000000 0.40000000 0.00000000 1.000000e-02 0.60000000 0.50000000 0.00000000 1.000000e-02 0.60000000 0.60000000 0.00000000 1.000000e-02 0.60000000 0.70000000 0.00000000 1.000000e-02 0.60000000 0.80000000 0.00000000 1.000000e-02 0.60000000 0.90000000 0.00000000 1.000000e-02 0.70000000 0.00000000 0.00000000 1.000000e-02 0.70000000 0.10000000 0.00000000 1.000000e-02 0.70000000 0.20000000 0.00000000 1.000000e-02 0.70000000 0.30000000 0.00000000 1.000000e-02 0.70000000 0.40000000 0.00000000 1.000000e-02 0.70000000 0.50000000 0.00000000 1.000000e-02 0.70000000 0.60000000 0.00000000 1.000000e-02 0.70000000 0.70000000 0.00000000 1.000000e-02 0.70000000 0.80000000 0.00000000 1.000000e-02 0.70000000 0.90000000 0.00000000 1.000000e-02 0.80000000 0.00000000 0.00000000 1.000000e-02 0.80000000 0.10000000 0.00000000 1.000000e-02 0.80000000 0.20000000 0.00000000 1.000000e-02 0.80000000 0.30000000 0.00000000 1.000000e-02 0.80000000 0.40000000 0.00000000 1.000000e-02 0.80000000 0.50000000 0.00000000 1.000000e-02 0.80000000 0.60000000 0.00000000 1.000000e-02 0.80000000 0.70000000 0.00000000 1.000000e-02 0.80000000 0.80000000 0.00000000 1.000000e-02 0.80000000 0.90000000 0.00000000 1.000000e-02 0.90000000 0.00000000 0.00000000 1.000000e-02 0.90000000 0.10000000 0.00000000 1.000000e-02 0.90000000 0.20000000 0.00000000 1.000000e-02 0.90000000 0.30000000 0.00000000 1.000000e-02 0.90000000 0.40000000 0.00000000 1.000000e-02 0.90000000 0.50000000 0.00000000 1.000000e-02 0.90000000 0.60000000 0.00000000 1.000000e-02 0.90000000 0.70000000 0.00000000 1.000000e-02 0.90000000 0.80000000 0.00000000 1.000000e-02 0.90000000 0.90000000 0.00000000 1.000000e-02 cat > silicane.win << EOF num_bands = 16 num_wann = 6 dis_froz_max = 0.0d0 dis_froz_min = -4.6d0 dis_conv_tol = 1.0E-9 conv_tol = 1.0d-9 dis_num_iter = 20000 num_iter = 1000 num_print_cycles = 10 search_shells = 100 bands_plot = true hr_plot = true guiding_centres = true write_xyz = true begin kpoint_path G 0.00 0.00 0.00 M 0.50 0.00 0.00 M 0.50 0.00 0.00 K 0.33 0.33 0.00 K 0.33 0.33 0.00 G 0.00 0.00 0.00 end kpoint_path Begin Atoms_Cart Si 0.935 0.590 1.882 Si 2.510 3.151 1.986 H 2.779 3.322 2.256 H 1.402 0.859 1.612 End Atoms_Cart Begin Unit_Cell_Cart 3.84 0.00 0.00 -1.92 3.32 0.00 0.00 0.00 10.56 End Unit_Cell_Cart Begin Projections random End Projections mp_grid = 10 10 1 begin kpoints 0.00000000 0.00000000 0.00000000 1.000000e-02 0.00000000 0.10000000 0.00000000 1.000000e-02 0.00000000 0.20000000 0.00000000 1.000000e-02 0.00000000 0.30000000 0.00000000 1.000000e-02 0.00000000 0.40000000 0.00000000 1.000000e-02 0.00000000 0.50000000 0.00000000 1.000000e-02 0.00000000 0.60000000 0.00000000 1.000000e-02 0.00000000 0.70000000 0.00000000 1.000000e-02 0.00000000 0.80000000 0.00000000 1.000000e-02 0.00000000 0.90000000 0.00000000 1.000000e-02 0.10000000 0.00000000 0.00000000 1.000000e-02 0.10000000 0.10000000 0.00000000 1.000000e-02 0.10000000 0.20000000 0.00000000 1.000000e-02 0.10000000 0.30000000 0.00000000 1.000000e-02 0.10000000 0.40000000 0.00000000 1.000000e-02 0.10000000 0.50000000 0.00000000 1.000000e-02 0.10000000 0.60000000 0.00000000 1.000000e-02 0.10000000 0.70000000 0.00000000 1.000000e-02 0.10000000 0.80000000 0.00000000 1.000000e-02 0.10000000 0.90000000 0.00000000 1.000000e-02 0.20000000 0.00000000 0.00000000 1.000000e-02 0.20000000 0.10000000 0.00000000 1.000000e-02 0.20000000 0.20000000 0.00000000 1.000000e-02 0.20000000 0.30000000 0.00000000 1.000000e-02 0.20000000 0.40000000 0.00000000 1.000000e-02 0.20000000 0.50000000 0.00000000 1.000000e-02 0.20000000 0.60000000 0.00000000 1.000000e-02 0.20000000 0.70000000 0.00000000 1.000000e-02 0.20000000 0.80000000 0.00000000 1.000000e-02 0.20000000 0.90000000 0.00000000 1.000000e-02 0.30000000 0.00000000 0.00000000 1.000000e-02 0.30000000 0.10000000 0.00000000 1.000000e-02 0.30000000 0.20000000 0.00000000 1.000000e-02 0.30000000 0.30000000 0.00000000 1.000000e-02 0.30000000 0.40000000 0.00000000 1.000000e-02 0.30000000 0.50000000 0.00000000 1.000000e-02 0.30000000 0.60000000 0.00000000 1.000000e-02 0.30000000 0.70000000 0.00000000 1.000000e-02 0.30000000 0.80000000 0.00000000 1.000000e-02 0.30000000 0.90000000 0.00000000 1.000000e-02 0.40000000 0.00000000 0.00000000 1.000000e-02 0.40000000 0.10000000 0.00000000 1.000000e-02 0.40000000 0.20000000 0.00000000 1.000000e-02 0.40000000 0.30000000 0.00000000 1.000000e-02 0.40000000 0.40000000 0.00000000 1.000000e-02 0.40000000 0.50000000 0.00000000 1.000000e-02 0.40000000 0.60000000 0.00000000 1.000000e-02 0.40000000 0.70000000 0.00000000 1.000000e-02 0.40000000 0.80000000 0.00000000 1.000000e-02 0.40000000 0.90000000 0.00000000 1.000000e-02 0.50000000 0.00000000 0.00000000 1.000000e-02 0.50000000 0.10000000 0.00000000 1.000000e-02 0.50000000 0.20000000 0.00000000 1.000000e-02 0.50000000 0.30000000 0.00000000 1.000000e-02 0.50000000 0.40000000 0.00000000 1.000000e-02 0.50000000 0.50000000 0.00000000 1.000000e-02 0.50000000 0.60000000 0.00000000 1.000000e-02 0.50000000 0.70000000 0.00000000 1.000000e-02 0.50000000 0.80000000 0.00000000 1.000000e-02 0.50000000 0.90000000 0.00000000 1.000000e-02 0.60000000 0.00000000 0.00000000 1.000000e-02 0.60000000 0.10000000 0.00000000 1.000000e-02 0.60000000 0.20000000 0.00000000 1.000000e-02 0.60000000 0.30000000 0.00000000 1.000000e-02 0.60000000 0.40000000 0.00000000 1.000000e-02 0.60000000 0.50000000 0.00000000 1.000000e-02 0.60000000 0.60000000 0.00000000 1.000000e-02 0.60000000 0.70000000 0.00000000 1.000000e-02 0.60000000 0.80000000 0.00000000 1.000000e-02 0.60000000 0.90000000 0.00000000 1.000000e-02 0.70000000 0.00000000 0.00000000 1.000000e-02 0.70000000 0.10000000 0.00000000 1.000000e-02 0.70000000 0.20000000 0.00000000 1.000000e-02 0.70000000 0.30000000 0.00000000 1.000000e-02 0.70000000 0.40000000 0.00000000 1.000000e-02 0.70000000 0.50000000 0.00000000 1.000000e-02 0.70000000 0.60000000 0.00000000 1.000000e-02 0.70000000 0.70000000 0.00000000 1.000000e-02 0.70000000 0.80000000 0.00000000 1.000000e-02 0.70000000 0.90000000 0.00000000 1.000000e-02 0.80000000 0.00000000 0.00000000 1.000000e-02 0.80000000 0.10000000 0.00000000 1.000000e-02 0.80000000 0.20000000 0.00000000 1.000000e-02 0.80000000 0.30000000 0.00000000 1.000000e-02 0.80000000 0.40000000 0.00000000 1.000000e-02 0.80000000 0.50000000 0.00000000 1.000000e-02 0.80000000 0.60000000 0.00000000 1.000000e-02 0.80000000 0.70000000 0.00000000 1.000000e-02 0.80000000 0.80000000 0.00000000 1.000000e-02 0.80000000 0.90000000 0.00000000 1.000000e-02 0.90000000 0.00000000 0.00000000 1.000000e-02 0.90000000 0.10000000 0.00000000 1.000000e-02 0.90000000 0.20000000 0.00000000 1.000000e-02 0.90000000 0.30000000 0.00000000 1.000000e-02 0.90000000 0.40000000 0.00000000 1.000000e-02 0.90000000 0.50000000 0.00000000 1.000000e-02 0.90000000 0.60000000 0.00000000 1.000000e-02 0.90000000 0.70000000 0.00000000 1.000000e-02 0.90000000 0.80000000 0.00000000 1.000000e-02 0.90000000 0.90000000 0.00000000 1.000000e-02 end kpoints EOF cat > silicane.pw2wan.in << EOF &inputpp outdir='$TMP_DIR/' prefix='silicane_abc' seedname = 'silicane' write_mmn = true write_amn = true write_unk = false wan_mode = 'standalone' / EOF cat > silicane.w2v.in << EOF silicane 200 4 / From bssraju at iitk.ac.in Wed Feb 24 11:55:39 2016 From: bssraju at iitk.ac.in (bssraju at iitk.ac.in) Date: Wed, 24 Feb 2016 16:25:39 +0530 Subject: [Wannier] silicane bandstructure Message-ID: <87ebd4cee32447efbb769a64d0795acf.squirrel@webmail1.iitk.ac.in> sir, i am raju, trying to do wannier2vides calculations.but it is giving the problem as below Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) Inspector XE 2013 (build 328075) Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) VTune(TM) Amplifier XE 2013 (build 328102) Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) Advisor XE 2013 (build 316162) Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) Inspector XE 2013 (build 328075) Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) VTune(TM) Amplifier XE 2013 (build 328102) Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) Advisor XE 2013 (build 316162) /home/bssraju/gnr/files/silicane.bkp : starting executables directory: /home/bssraju/Software/QE/espresso-5.1.1/bin pseudo directory: /home/bssraju/Software/QE/upf_files/ temporary directory: /home/bssraju/gnr/files/silicane/tmp checking that needed directories and files exist... done running pw.x as : mpirun -n 40 /home/bssraju/Software/QE/espresso-5.1.1/bin/pw.x cleaning /home/bssraju/gnr/files/silicane/tmp... done running the scf calculation... done running the nscf calculation... done running wannier90.x as : /home/bssraju/Software/QE/espresso-5.1.1/bin/wannier90.x running pw2wannier90.x as: /home/bssraju/Software/QE/espresso-5.1.1/bin/pw2wannier90.x running Wannier2ViDES as: /home/bssraju/Software/QE/espresso-5.1.1/bin/Wannier2ViDES running wannier90 -pp for silicane... done running pw2wannier90 in stand-alone mode for silicane... done running wannier90 for silicane... done running W2V for silicane... seedname >> length of NR in A >> Dist cutoff value in A >> 2 -1.45687303000000 4.43513043000000 10.2904663800000 1.08903743000000 3 3.01152349000000 -0.481309000000000 11.6022431600000 2.86478400000000 4 1.43729304000000 3.15092026000000 -10.1488713000000 -0.195172740000000 forrtl: severe (24): end-of-file during read, unit 8, file /home/bssraju/gnr/files/silicane.bkp/results_silicane/silicane_centres.xyz Image PC Routine Line Source Wannier2ViDES 000000000040F065 Unknown Unknown Unknown Wannier2ViDES 0000000000403817 Unknown Unknown Unknown Wannier2ViDES 0000000000402BD6 Unknown Unknown Unknown libc.so.6 0000003021A1ED1D Unknown Unknown Unknown Wannier2ViDES 0000000000402AC9 Unknown Unknown Unknown done the input files are given below. &control calculation='nscf' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' prefix='silicane_abc' wf_collect = .true. / &system ibrav=0, nat=4, ntyp=2, ecutwfc=50.d0, ecutrho=500.d0, nbnd=16,nosym=.true., occupations='smearing', smearing='gauss', degauss=0.02 / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.3, conv_thr = 1.0d-6 / ATOMIC_SPECIES H 1.007940 H.pbe-rrkjus.UPF Si 28.085500 Si.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS angstrom Si 0.935 0.590 1.882 Si 2.510 3.151 1.986 H 2.779 3.322 2.256 H 1.402 0.859 1.612 CELL_PARAMETERS angstrom 3.84 0.00 0.00 -1.92 3.32 0.00 0.00 0.00 10.56 K_POINTS crystal 100 0.00000000 0.00000000 0.00000000 1.000000e-02 0.00000000 0.10000000 0.00000000 1.000000e-02 0.00000000 0.20000000 0.00000000 1.000000e-02 0.00000000 0.30000000 0.00000000 1.000000e-02 0.00000000 0.40000000 0.00000000 1.000000e-02 0.00000000 0.50000000 0.00000000 1.000000e-02 0.00000000 0.60000000 0.00000000 1.000000e-02 0.00000000 0.70000000 0.00000000 1.000000e-02 0.00000000 0.80000000 0.00000000 1.000000e-02 0.00000000 0.90000000 0.00000000 1.000000e-02 0.10000000 0.00000000 0.00000000 1.000000e-02 0.10000000 0.10000000 0.00000000 1.000000e-02 0.10000000 0.20000000 0.00000000 1.000000e-02 0.10000000 0.30000000 0.00000000 1.000000e-02 0.10000000 0.40000000 0.00000000 1.000000e-02 0.10000000 0.50000000 0.00000000 1.000000e-02 0.10000000 0.60000000 0.00000000 1.000000e-02 0.10000000 0.70000000 0.00000000 1.000000e-02 0.10000000 0.80000000 0.00000000 1.000000e-02 0.10000000 0.90000000 0.00000000 1.000000e-02 0.20000000 0.00000000 0.00000000 1.000000e-02 0.20000000 0.10000000 0.00000000 1.000000e-02 0.20000000 0.20000000 0.00000000 1.000000e-02 0.20000000 0.30000000 0.00000000 1.000000e-02 0.20000000 0.40000000 0.00000000 1.000000e-02 0.20000000 0.50000000 0.00000000 1.000000e-02 0.20000000 0.60000000 0.00000000 1.000000e-02 0.20000000 0.70000000 0.00000000 1.000000e-02 0.20000000 0.80000000 0.00000000 1.000000e-02 0.20000000 0.90000000 0.00000000 1.000000e-02 0.30000000 0.00000000 0.00000000 1.000000e-02 0.30000000 0.10000000 0.00000000 1.000000e-02 0.30000000 0.20000000 0.00000000 1.000000e-02 0.30000000 0.30000000 0.00000000 1.000000e-02 0.30000000 0.40000000 0.00000000 1.000000e-02 0.30000000 0.50000000 0.00000000 1.000000e-02 0.30000000 0.60000000 0.00000000 1.000000e-02 0.30000000 0.70000000 0.00000000 1.000000e-02 0.30000000 0.80000000 0.00000000 1.000000e-02 0.30000000 0.90000000 0.00000000 1.000000e-02 0.40000000 0.00000000 0.00000000 1.000000e-02 0.40000000 0.10000000 0.00000000 1.000000e-02 0.40000000 0.20000000 0.00000000 1.000000e-02 0.40000000 0.30000000 0.00000000 1.000000e-02 0.40000000 0.40000000 0.00000000 1.000000e-02 0.40000000 0.50000000 0.00000000 1.000000e-02 0.40000000 0.60000000 0.00000000 1.000000e-02 0.40000000 0.70000000 0.00000000 1.000000e-02 0.40000000 0.80000000 0.00000000 1.000000e-02 0.40000000 0.90000000 0.00000000 1.000000e-02 0.50000000 0.00000000 0.00000000 1.000000e-02 0.50000000 0.10000000 0.00000000 1.000000e-02 0.50000000 0.20000000 0.00000000 1.000000e-02 0.50000000 0.30000000 0.00000000 1.000000e-02 0.50000000 0.40000000 0.00000000 1.000000e-02 0.50000000 0.50000000 0.00000000 1.000000e-02 0.50000000 0.60000000 0.00000000 1.000000e-02 0.50000000 0.70000000 0.00000000 1.000000e-02 0.50000000 0.80000000 0.00000000 1.000000e-02 0.50000000 0.90000000 0.00000000 1.000000e-02 0.60000000 0.00000000 0.00000000 1.000000e-02 0.60000000 0.10000000 0.00000000 1.000000e-02 0.60000000 0.20000000 0.00000000 1.000000e-02 0.60000000 0.30000000 0.00000000 1.000000e-02 0.60000000 0.40000000 0.00000000 1.000000e-02 0.60000000 0.50000000 0.00000000 1.000000e-02 0.60000000 0.60000000 0.00000000 1.000000e-02 0.60000000 0.70000000 0.00000000 1.000000e-02 0.60000000 0.80000000 0.00000000 1.000000e-02 0.60000000 0.90000000 0.00000000 1.000000e-02 0.70000000 0.00000000 0.00000000 1.000000e-02 0.70000000 0.10000000 0.00000000 1.000000e-02 0.70000000 0.20000000 0.00000000 1.000000e-02 0.70000000 0.30000000 0.00000000 1.000000e-02 0.70000000 0.40000000 0.00000000 1.000000e-02 0.70000000 0.50000000 0.00000000 1.000000e-02 0.70000000 0.60000000 0.00000000 1.000000e-02 0.70000000 0.70000000 0.00000000 1.000000e-02 0.70000000 0.80000000 0.00000000 1.000000e-02 0.70000000 0.90000000 0.00000000 1.000000e-02 0.80000000 0.00000000 0.00000000 1.000000e-02 0.80000000 0.10000000 0.00000000 1.000000e-02 0.80000000 0.20000000 0.00000000 1.000000e-02 0.80000000 0.30000000 0.00000000 1.000000e-02 0.80000000 0.40000000 0.00000000 1.000000e-02 0.80000000 0.50000000 0.00000000 1.000000e-02 0.80000000 0.60000000 0.00000000 1.000000e-02 0.80000000 0.70000000 0.00000000 1.000000e-02 0.80000000 0.80000000 0.00000000 1.000000e-02 0.80000000 0.90000000 0.00000000 1.000000e-02 0.90000000 0.00000000 0.00000000 1.000000e-02 0.90000000 0.10000000 0.00000000 1.000000e-02 0.90000000 0.20000000 0.00000000 1.000000e-02 0.90000000 0.30000000 0.00000000 1.000000e-02 0.90000000 0.40000000 0.00000000 1.000000e-02 0.90000000 0.50000000 0.00000000 1.000000e-02 0.90000000 0.60000000 0.00000000 1.000000e-02 0.90000000 0.70000000 0.00000000 1.000000e-02 0.90000000 0.80000000 0.00000000 1.000000e-02 0.90000000 0.90000000 0.00000000 1.000000e-02 cat > silicane.win << EOF num_bands = 16 num_wann = 6 dis_froz_max = 0.0d0 dis_froz_min = -4.6d0 dis_conv_tol = 1.0E-9 conv_tol = 1.0d-9 dis_num_iter = 20000 num_iter = 1000 num_print_cycles = 10 search_shells = 100 bands_plot = true hr_plot = true guiding_centres = true write_xyz = true begin kpoint_path G 0.00 0.00 0.00 M 0.50 0.00 0.00 M 0.50 0.00 0.00 K 0.33 0.33 0.00 K 0.33 0.33 0.00 G 0.00 0.00 0.00 end kpoint_path Begin Atoms_Cart Si 0.935 0.590 1.882 Si 2.510 3.151 1.986 H 2.779 3.322 2.256 H 1.402 0.859 1.612 End Atoms_Cart Begin Unit_Cell_Cart 3.84 0.00 0.00 -1.92 3.32 0.00 0.00 0.00 10.56 End Unit_Cell_Cart Begin Projections random End Projections mp_grid = 10 10 1 begin kpoints 0.00000000 0.00000000 0.00000000 1.000000e-02 0.00000000 0.10000000 0.00000000 1.000000e-02 0.00000000 0.20000000 0.00000000 1.000000e-02 0.00000000 0.30000000 0.00000000 1.000000e-02 0.00000000 0.40000000 0.00000000 1.000000e-02 0.00000000 0.50000000 0.00000000 1.000000e-02 0.00000000 0.60000000 0.00000000 1.000000e-02 0.00000000 0.70000000 0.00000000 1.000000e-02 0.00000000 0.80000000 0.00000000 1.000000e-02 0.00000000 0.90000000 0.00000000 1.000000e-02 0.10000000 0.00000000 0.00000000 1.000000e-02 0.10000000 0.10000000 0.00000000 1.000000e-02 0.10000000 0.20000000 0.00000000 1.000000e-02 0.10000000 0.30000000 0.00000000 1.000000e-02 0.10000000 0.40000000 0.00000000 1.000000e-02 0.10000000 0.50000000 0.00000000 1.000000e-02 0.10000000 0.60000000 0.00000000 1.000000e-02 0.10000000 0.70000000 0.00000000 1.000000e-02 0.10000000 0.80000000 0.00000000 1.000000e-02 0.10000000 0.90000000 0.00000000 1.000000e-02 0.20000000 0.00000000 0.00000000 1.000000e-02 0.20000000 0.10000000 0.00000000 1.000000e-02 0.20000000 0.20000000 0.00000000 1.000000e-02 0.20000000 0.30000000 0.00000000 1.000000e-02 0.20000000 0.40000000 0.00000000 1.000000e-02 0.20000000 0.50000000 0.00000000 1.000000e-02 0.20000000 0.60000000 0.00000000 1.000000e-02 0.20000000 0.70000000 0.00000000 1.000000e-02 0.20000000 0.80000000 0.00000000 1.000000e-02 0.20000000 0.90000000 0.00000000 1.000000e-02 0.30000000 0.00000000 0.00000000 1.000000e-02 0.30000000 0.10000000 0.00000000 1.000000e-02 0.30000000 0.20000000 0.00000000 1.000000e-02 0.30000000 0.30000000 0.00000000 1.000000e-02 0.30000000 0.40000000 0.00000000 1.000000e-02 0.30000000 0.50000000 0.00000000 1.000000e-02 0.30000000 0.60000000 0.00000000 1.000000e-02 0.30000000 0.70000000 0.00000000 1.000000e-02 0.30000000 0.80000000 0.00000000 1.000000e-02 0.30000000 0.90000000 0.00000000 1.000000e-02 0.40000000 0.00000000 0.00000000 1.000000e-02 0.40000000 0.10000000 0.00000000 1.000000e-02 0.40000000 0.20000000 0.00000000 1.000000e-02 0.40000000 0.30000000 0.00000000 1.000000e-02 0.40000000 0.40000000 0.00000000 1.000000e-02 0.40000000 0.50000000 0.00000000 1.000000e-02 0.40000000 0.60000000 0.00000000 1.000000e-02 0.40000000 0.70000000 0.00000000 1.000000e-02 0.40000000 0.80000000 0.00000000 1.000000e-02 0.40000000 0.90000000 0.00000000 1.000000e-02 0.50000000 0.00000000 0.00000000 1.000000e-02 0.50000000 0.10000000 0.00000000 1.000000e-02 0.50000000 0.20000000 0.00000000 1.000000e-02 0.50000000 0.30000000 0.00000000 1.000000e-02 0.50000000 0.40000000 0.00000000 1.000000e-02 0.50000000 0.50000000 0.00000000 1.000000e-02 0.50000000 0.60000000 0.00000000 1.000000e-02 0.50000000 0.70000000 0.00000000 1.000000e-02 0.50000000 0.80000000 0.00000000 1.000000e-02 0.50000000 0.90000000 0.00000000 1.000000e-02 0.60000000 0.00000000 0.00000000 1.000000e-02 0.60000000 0.10000000 0.00000000 1.000000e-02 0.60000000 0.20000000 0.00000000 1.000000e-02 0.60000000 0.30000000 0.00000000 1.000000e-02 0.60000000 0.40000000 0.00000000 1.000000e-02 0.60000000 0.50000000 0.00000000 1.000000e-02 0.60000000 0.60000000 0.00000000 1.000000e-02 0.60000000 0.70000000 0.00000000 1.000000e-02 0.60000000 0.80000000 0.00000000 1.000000e-02 0.60000000 0.90000000 0.00000000 1.000000e-02 0.70000000 0.00000000 0.00000000 1.000000e-02 0.70000000 0.10000000 0.00000000 1.000000e-02 0.70000000 0.20000000 0.00000000 1.000000e-02 0.70000000 0.30000000 0.00000000 1.000000e-02 0.70000000 0.40000000 0.00000000 1.000000e-02 0.70000000 0.50000000 0.00000000 1.000000e-02 0.70000000 0.60000000 0.00000000 1.000000e-02 0.70000000 0.70000000 0.00000000 1.000000e-02 0.70000000 0.80000000 0.00000000 1.000000e-02 0.70000000 0.90000000 0.00000000 1.000000e-02 0.80000000 0.00000000 0.00000000 1.000000e-02 0.80000000 0.10000000 0.00000000 1.000000e-02 0.80000000 0.20000000 0.00000000 1.000000e-02 0.80000000 0.30000000 0.00000000 1.000000e-02 0.80000000 0.40000000 0.00000000 1.000000e-02 0.80000000 0.50000000 0.00000000 1.000000e-02 0.80000000 0.60000000 0.00000000 1.000000e-02 0.80000000 0.70000000 0.00000000 1.000000e-02 0.80000000 0.80000000 0.00000000 1.000000e-02 0.80000000 0.90000000 0.00000000 1.000000e-02 0.90000000 0.00000000 0.00000000 1.000000e-02 0.90000000 0.10000000 0.00000000 1.000000e-02 0.90000000 0.20000000 0.00000000 1.000000e-02 0.90000000 0.30000000 0.00000000 1.000000e-02 0.90000000 0.40000000 0.00000000 1.000000e-02 0.90000000 0.50000000 0.00000000 1.000000e-02 0.90000000 0.60000000 0.00000000 1.000000e-02 0.90000000 0.70000000 0.00000000 1.000000e-02 0.90000000 0.80000000 0.00000000 1.000000e-02 0.90000000 0.90000000 0.00000000 1.000000e-02 end kpoints EOF cat > silicane.pw2wan.in << EOF &inputpp outdir='$TMP_DIR/' prefix='silicane_abc' seedname = 'silicane' write_mmn = true write_amn = true write_unk = false wan_mode = 'standalone' / EOF cat > silicane.w2v.in << EOF silicane 200 4 / please help me sir From yunpengwang85 at gmail.com Wed Feb 24 16:20:26 2016 From: yunpengwang85 at gmail.com (Yunpeng Wang) Date: Wed, 24 Feb 2016 10:20:26 -0500 Subject: [Wannier] silicane bandstructure In-Reply-To: References: Message-ID: Hi raju, My suggestion is to pay attention to the chemistry of your system, in terms of atomic orbital hybridizations and covalent bonds, since Wannier orbitals are localized and they are shown to represent the local chemistry characters. So ask yourself these questions: do the silicone atoms show sp2 or sp3 hybridization? what is the nature of the chemical bonds between Si-Si and Si-H? good luck! Yun-Peng Wang On Wed, Feb 24, 2016 at 5:49 AM, wrote: > > > sir, > i am raju, trying to do bandstructure calculations of silicane. with > the following parameters i am unable to reproduce the bandstructure > that i have got in pwscf calculations. can you suggest which parameters > i have to tweak? > > > &control > calculation='nscf' > pseudo_dir = '$PSEUDO_DIR/', > outdir='$TMP_DIR/' > prefix='silicane_abc' > wf_collect = .true. > > / > &system > ibrav=0, > nat=4, ntyp=2, > ecutwfc=50.d0, > ecutrho=500.d0, > nbnd=16,nosym=.true., > occupations='smearing', > smearing='gauss', > degauss=0.02 > / > &electrons > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.3, > conv_thr = 1.0d-6 > / > ATOMIC_SPECIES > H 1.007940 H.pbe-rrkjus.UPF > Si 28.085500 Si.pbe-n-rrkjus_psl.0.1.UPF > > ATOMIC_POSITIONS angstrom > Si 0.935 0.590 1.882 > Si 2.510 3.151 1.986 > H 2.779 3.322 2.256 > H 1.402 0.859 1.612 > > CELL_PARAMETERS angstrom > 3.84 0.00 0.00 > -1.92 3.32 0.00 > 0.00 0.00 10.56 > > K_POINTS crystal > 100 > 0.00000000 0.00000000 0.00000000 1.000000e-02 > 0.00000000 0.10000000 0.00000000 1.000000e-02 > 0.00000000 0.20000000 0.00000000 1.000000e-02 > 0.00000000 0.30000000 0.00000000 1.000000e-02 > 0.00000000 0.40000000 0.00000000 1.000000e-02 > 0.00000000 0.50000000 0.00000000 1.000000e-02 > 0.00000000 0.60000000 0.00000000 1.000000e-02 > 0.00000000 0.70000000 0.00000000 1.000000e-02 > 0.00000000 0.80000000 0.00000000 1.000000e-02 > 0.00000000 0.90000000 0.00000000 1.000000e-02 > 0.10000000 0.00000000 0.00000000 1.000000e-02 > 0.10000000 0.10000000 0.00000000 1.000000e-02 > 0.10000000 0.20000000 0.00000000 1.000000e-02 > 0.10000000 0.30000000 0.00000000 1.000000e-02 > 0.10000000 0.40000000 0.00000000 1.000000e-02 > 0.10000000 0.50000000 0.00000000 1.000000e-02 > 0.10000000 0.60000000 0.00000000 1.000000e-02 > 0.10000000 0.70000000 0.00000000 1.000000e-02 > 0.10000000 0.80000000 0.00000000 1.000000e-02 > 0.10000000 0.90000000 0.00000000 1.000000e-02 > 0.20000000 0.00000000 0.00000000 1.000000e-02 > 0.20000000 0.10000000 0.00000000 1.000000e-02 > 0.20000000 0.20000000 0.00000000 1.000000e-02 > 0.20000000 0.30000000 0.00000000 1.000000e-02 > 0.20000000 0.40000000 0.00000000 1.000000e-02 > 0.20000000 0.50000000 0.00000000 1.000000e-02 > 0.20000000 0.60000000 0.00000000 1.000000e-02 > 0.20000000 0.70000000 0.00000000 1.000000e-02 > 0.20000000 0.80000000 0.00000000 1.000000e-02 > 0.20000000 0.90000000 0.00000000 1.000000e-02 > 0.30000000 0.00000000 0.00000000 1.000000e-02 > 0.30000000 0.10000000 0.00000000 1.000000e-02 > 0.30000000 0.20000000 0.00000000 1.000000e-02 > 0.30000000 0.30000000 0.00000000 1.000000e-02 > 0.30000000 0.40000000 0.00000000 1.000000e-02 > 0.30000000 0.50000000 0.00000000 1.000000e-02 > 0.30000000 0.60000000 0.00000000 1.000000e-02 > 0.30000000 0.70000000 0.00000000 1.000000e-02 > 0.30000000 0.80000000 0.00000000 1.000000e-02 > 0.30000000 0.90000000 0.00000000 1.000000e-02 > 0.40000000 0.00000000 0.00000000 1.000000e-02 > 0.40000000 0.10000000 0.00000000 1.000000e-02 > 0.40000000 0.20000000 0.00000000 1.000000e-02 > 0.40000000 0.30000000 0.00000000 1.000000e-02 > 0.40000000 0.40000000 0.00000000 1.000000e-02 > 0.40000000 0.50000000 0.00000000 1.000000e-02 > 0.40000000 0.60000000 0.00000000 1.000000e-02 > 0.40000000 0.70000000 0.00000000 1.000000e-02 > 0.40000000 0.80000000 0.00000000 1.000000e-02 > 0.40000000 0.90000000 0.00000000 1.000000e-02 > 0.50000000 0.00000000 0.00000000 1.000000e-02 > 0.50000000 0.10000000 0.00000000 1.000000e-02 > 0.50000000 0.20000000 0.00000000 1.000000e-02 > 0.50000000 0.30000000 0.00000000 1.000000e-02 > 0.50000000 0.40000000 0.00000000 1.000000e-02 > 0.50000000 0.50000000 0.00000000 1.000000e-02 > 0.50000000 0.60000000 0.00000000 1.000000e-02 > 0.50000000 0.70000000 0.00000000 1.000000e-02 > 0.50000000 0.80000000 0.00000000 1.000000e-02 > 0.50000000 0.90000000 0.00000000 1.000000e-02 > 0.60000000 0.00000000 0.00000000 1.000000e-02 > 0.60000000 0.10000000 0.00000000 1.000000e-02 > 0.60000000 0.20000000 0.00000000 1.000000e-02 > 0.60000000 0.30000000 0.00000000 1.000000e-02 > 0.60000000 0.40000000 0.00000000 1.000000e-02 > 0.60000000 0.50000000 0.00000000 1.000000e-02 > 0.60000000 0.60000000 0.00000000 1.000000e-02 > 0.60000000 0.70000000 0.00000000 1.000000e-02 > 0.60000000 0.80000000 0.00000000 1.000000e-02 > 0.60000000 0.90000000 0.00000000 1.000000e-02 > 0.70000000 0.00000000 0.00000000 1.000000e-02 > 0.70000000 0.10000000 0.00000000 1.000000e-02 > 0.70000000 0.20000000 0.00000000 1.000000e-02 > 0.70000000 0.30000000 0.00000000 1.000000e-02 > 0.70000000 0.40000000 0.00000000 1.000000e-02 > 0.70000000 0.50000000 0.00000000 1.000000e-02 > 0.70000000 0.60000000 0.00000000 1.000000e-02 > 0.70000000 0.70000000 0.00000000 1.000000e-02 > 0.70000000 0.80000000 0.00000000 1.000000e-02 > 0.70000000 0.90000000 0.00000000 1.000000e-02 > 0.80000000 0.00000000 0.00000000 1.000000e-02 > 0.80000000 0.10000000 0.00000000 1.000000e-02 > 0.80000000 0.20000000 0.00000000 1.000000e-02 > 0.80000000 0.30000000 0.00000000 1.000000e-02 > 0.80000000 0.40000000 0.00000000 1.000000e-02 > 0.80000000 0.50000000 0.00000000 1.000000e-02 > 0.80000000 0.60000000 0.00000000 1.000000e-02 > 0.80000000 0.70000000 0.00000000 1.000000e-02 > 0.80000000 0.80000000 0.00000000 1.000000e-02 > 0.80000000 0.90000000 0.00000000 1.000000e-02 > 0.90000000 0.00000000 0.00000000 1.000000e-02 > 0.90000000 0.10000000 0.00000000 1.000000e-02 > 0.90000000 0.20000000 0.00000000 1.000000e-02 > 0.90000000 0.30000000 0.00000000 1.000000e-02 > 0.90000000 0.40000000 0.00000000 1.000000e-02 > 0.90000000 0.50000000 0.00000000 1.000000e-02 > 0.90000000 0.60000000 0.00000000 1.000000e-02 > 0.90000000 0.70000000 0.00000000 1.000000e-02 > 0.90000000 0.80000000 0.00000000 1.000000e-02 > 0.90000000 0.90000000 0.00000000 1.000000e-02 > > > > cat > silicane.win << EOF > > num_bands = 16 > num_wann = 6 > dis_froz_max = 0.0d0 > dis_froz_min = -4.6d0 > > dis_conv_tol = 1.0E-9 > conv_tol = 1.0d-9 > > dis_num_iter = 20000 > num_iter = 1000 > num_print_cycles = 10 > search_shells = 100 > > bands_plot = true > hr_plot = true > > guiding_centres = true > write_xyz = true > > begin kpoint_path > G 0.00 0.00 0.00 M 0.50 0.00 0.00 > M 0.50 0.00 0.00 K 0.33 0.33 0.00 > K 0.33 0.33 0.00 G 0.00 0.00 0.00 > end kpoint_path > > Begin Atoms_Cart > Si 0.935 0.590 1.882 > Si 2.510 3.151 1.986 > H 2.779 3.322 2.256 > H 1.402 0.859 1.612 > End Atoms_Cart > > Begin Unit_Cell_Cart > 3.84 0.00 0.00 > -1.92 3.32 0.00 > 0.00 0.00 10.56 > End Unit_Cell_Cart > > Begin Projections > random > End Projections > > mp_grid = 10 10 1 > > begin kpoints > 0.00000000 0.00000000 0.00000000 1.000000e-02 > 0.00000000 0.10000000 0.00000000 1.000000e-02 > 0.00000000 0.20000000 0.00000000 1.000000e-02 > 0.00000000 0.30000000 0.00000000 1.000000e-02 > 0.00000000 0.40000000 0.00000000 1.000000e-02 > 0.00000000 0.50000000 0.00000000 1.000000e-02 > 0.00000000 0.60000000 0.00000000 1.000000e-02 > 0.00000000 0.70000000 0.00000000 1.000000e-02 > 0.00000000 0.80000000 0.00000000 1.000000e-02 > 0.00000000 0.90000000 0.00000000 1.000000e-02 > 0.10000000 0.00000000 0.00000000 1.000000e-02 > 0.10000000 0.10000000 0.00000000 1.000000e-02 > 0.10000000 0.20000000 0.00000000 1.000000e-02 > 0.10000000 0.30000000 0.00000000 1.000000e-02 > 0.10000000 0.40000000 0.00000000 1.000000e-02 > 0.10000000 0.50000000 0.00000000 1.000000e-02 > 0.10000000 0.60000000 0.00000000 1.000000e-02 > 0.10000000 0.70000000 0.00000000 1.000000e-02 > 0.10000000 0.80000000 0.00000000 1.000000e-02 > 0.10000000 0.90000000 0.00000000 1.000000e-02 > 0.20000000 0.00000000 0.00000000 1.000000e-02 > 0.20000000 0.10000000 0.00000000 1.000000e-02 > 0.20000000 0.20000000 0.00000000 1.000000e-02 > 0.20000000 0.30000000 0.00000000 1.000000e-02 > 0.20000000 0.40000000 0.00000000 1.000000e-02 > 0.20000000 0.50000000 0.00000000 1.000000e-02 > 0.20000000 0.60000000 0.00000000 1.000000e-02 > 0.20000000 0.70000000 0.00000000 1.000000e-02 > 0.20000000 0.80000000 0.00000000 1.000000e-02 > 0.20000000 0.90000000 0.00000000 1.000000e-02 > 0.30000000 0.00000000 0.00000000 1.000000e-02 > 0.30000000 0.10000000 0.00000000 1.000000e-02 > 0.30000000 0.20000000 0.00000000 1.000000e-02 > 0.30000000 0.30000000 0.00000000 1.000000e-02 > 0.30000000 0.40000000 0.00000000 1.000000e-02 > 0.30000000 0.50000000 0.00000000 1.000000e-02 > 0.30000000 0.60000000 0.00000000 1.000000e-02 > 0.30000000 0.70000000 0.00000000 1.000000e-02 > 0.30000000 0.80000000 0.00000000 1.000000e-02 > 0.30000000 0.90000000 0.00000000 1.000000e-02 > 0.40000000 0.00000000 0.00000000 1.000000e-02 > 0.40000000 0.10000000 0.00000000 1.000000e-02 > 0.40000000 0.20000000 0.00000000 1.000000e-02 > 0.40000000 0.30000000 0.00000000 1.000000e-02 > 0.40000000 0.40000000 0.00000000 1.000000e-02 > 0.40000000 0.50000000 0.00000000 1.000000e-02 > 0.40000000 0.60000000 0.00000000 1.000000e-02 > 0.40000000 0.70000000 0.00000000 1.000000e-02 > 0.40000000 0.80000000 0.00000000 1.000000e-02 > 0.40000000 0.90000000 0.00000000 1.000000e-02 > 0.50000000 0.00000000 0.00000000 1.000000e-02 > 0.50000000 0.10000000 0.00000000 1.000000e-02 > 0.50000000 0.20000000 0.00000000 1.000000e-02 > 0.50000000 0.30000000 0.00000000 1.000000e-02 > 0.50000000 0.40000000 0.00000000 1.000000e-02 > 0.50000000 0.50000000 0.00000000 1.000000e-02 > 0.50000000 0.60000000 0.00000000 1.000000e-02 > 0.50000000 0.70000000 0.00000000 1.000000e-02 > 0.50000000 0.80000000 0.00000000 1.000000e-02 > 0.50000000 0.90000000 0.00000000 1.000000e-02 > 0.60000000 0.00000000 0.00000000 1.000000e-02 > 0.60000000 0.10000000 0.00000000 1.000000e-02 > 0.60000000 0.20000000 0.00000000 1.000000e-02 > 0.60000000 0.30000000 0.00000000 1.000000e-02 > 0.60000000 0.40000000 0.00000000 1.000000e-02 > 0.60000000 0.50000000 0.00000000 1.000000e-02 > 0.60000000 0.60000000 0.00000000 1.000000e-02 > 0.60000000 0.70000000 0.00000000 1.000000e-02 > 0.60000000 0.80000000 0.00000000 1.000000e-02 > 0.60000000 0.90000000 0.00000000 1.000000e-02 > 0.70000000 0.00000000 0.00000000 1.000000e-02 > 0.70000000 0.10000000 0.00000000 1.000000e-02 > 0.70000000 0.20000000 0.00000000 1.000000e-02 > 0.70000000 0.30000000 0.00000000 1.000000e-02 > 0.70000000 0.40000000 0.00000000 1.000000e-02 > 0.70000000 0.50000000 0.00000000 1.000000e-02 > 0.70000000 0.60000000 0.00000000 1.000000e-02 > 0.70000000 0.70000000 0.00000000 1.000000e-02 > 0.70000000 0.80000000 0.00000000 1.000000e-02 > 0.70000000 0.90000000 0.00000000 1.000000e-02 > 0.80000000 0.00000000 0.00000000 1.000000e-02 > 0.80000000 0.10000000 0.00000000 1.000000e-02 > 0.80000000 0.20000000 0.00000000 1.000000e-02 > 0.80000000 0.30000000 0.00000000 1.000000e-02 > 0.80000000 0.40000000 0.00000000 1.000000e-02 > 0.80000000 0.50000000 0.00000000 1.000000e-02 > 0.80000000 0.60000000 0.00000000 1.000000e-02 > 0.80000000 0.70000000 0.00000000 1.000000e-02 > 0.80000000 0.80000000 0.00000000 1.000000e-02 > 0.80000000 0.90000000 0.00000000 1.000000e-02 > 0.90000000 0.00000000 0.00000000 1.000000e-02 > 0.90000000 0.10000000 0.00000000 1.000000e-02 > 0.90000000 0.20000000 0.00000000 1.000000e-02 > 0.90000000 0.30000000 0.00000000 1.000000e-02 > 0.90000000 0.40000000 0.00000000 1.000000e-02 > 0.90000000 0.50000000 0.00000000 1.000000e-02 > 0.90000000 0.60000000 0.00000000 1.000000e-02 > 0.90000000 0.70000000 0.00000000 1.000000e-02 > 0.90000000 0.80000000 0.00000000 1.000000e-02 > 0.90000000 0.90000000 0.00000000 1.000000e-02 > > end kpoints > > EOF > > > cat > silicane.pw2wan.in << EOF > &inputpp > outdir='$TMP_DIR/' > prefix='silicane_abc' > seedname = 'silicane' > write_mmn = true > write_amn = true > write_unk = false > wan_mode = 'standalone' > / > EOF > > > cat > silicane.w2v.in << EOF > silicane > 200 > 4 > / > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > -- -------------------------------------------------------- Yun-Peng Wang Postdoctoral Associate Department of Physics and the Quantum Theory Project University of Florida ypwang at ufl.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: From bssraju at iitk.ac.in Thu Feb 25 06:34:29 2016 From: bssraju at iitk.ac.in (bssraju at iitk.ac.in) Date: Thu, 25 Feb 2016 11:04:29 +0530 Subject: [Wannier] silicane bandstructure Message-ID: sir, i am raju, trying to do wannier2vides calculations.but it is giving the problem as below Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) Inspector XE 2013 (build 328075) Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) VTune(TM) Amplifier XE 2013 (build 328102) Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) Advisor XE 2013 (build 316162) Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) Inspector XE 2013 (build 328075) Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) VTune(TM) Amplifier XE 2013 (build 328102) Copyright (C) 2009-2013 Intel Corporation. All rights reserved. Intel(R) Advisor XE 2013 (build 316162) /home/bssraju/gnr/files/silicane.bkp : starting executables directory: /home/bssraju/Software/QE/espresso-5.1.1/bin pseudo directory: /home/bssraju/Software/QE/upf_files/ temporary directory: /home/bssraju/gnr/files/silicane/tmp checking that needed directories and files exist... done running pw.x as : mpirun -n 40 /home/bssraju/Software/QE/espresso-5.1.1/bin/pw.x cleaning /home/bssraju/gnr/files/silicane/tmp... done running the scf calculation... done running the nscf calculation... done running wannier90.x as : /home/bssraju/Software/QE/espresso-5.1.1/bin/wannier90.x running pw2wannier90.x as: /home/bssraju/Software/QE/espresso-5.1.1/bin/pw2wannier90.x running Wannier2ViDES as: /home/bssraju/Software/QE/espresso-5.1.1/bin/Wannier2ViDES running wannier90 -pp for silicane... done running pw2wannier90 in stand-alone mode for silicane... done running wannier90 for silicane... done running W2V for silicane... seedname >> length of NR in A >> Dist cutoff value in A >> 2 -1.45687303000000 4.43513043000000 10.2904663800000 1.08903743000000 3 3.01152349000000 -0.481309000000000 11.6022431600000 2.86478400000000 4 1.43729304000000 3.15092026000000 -10.1488713000000 -0.195172740000000 forrtl: severe (24): end-of-file during read, unit 8, file /home/bssraju/gnr/files/silicane.bkp/results_silicane/silicane_centres.xyz Image PC Routine Line Source Wannier2ViDES 000000000040F065 Unknown Unknown Unknown Wannier2ViDES 0000000000403817 Unknown Unknown Unknown Wannier2ViDES 0000000000402BD6 Unknown Unknown Unknown libc.so.6 0000003021A1ED1D Unknown Unknown Unknown Wannier2ViDES 0000000000402AC9 Unknown Unknown Unknown done the input files are given below. &control calculation='nscf' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' prefix='silicane_abc' wf_collect = .true. / &system ibrav=0, nat=4, ntyp=2, ecutwfc=50.d0, ecutrho=500.d0, nbnd=16,nosym=.true., occupations='smearing', smearing='gauss', degauss=0.02 / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.3, conv_thr = 1.0d-6 / ATOMIC_SPECIES H 1.007940 H.pbe-rrkjus.UPF Si 28.085500 Si.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS angstrom Si 0.935 0.590 1.882 Si 2.510 3.151 1.986 H 2.779 3.322 2.256 H 1.402 0.859 1.612 CELL_PARAMETERS angstrom 3.84 0.00 0.00 -1.92 3.32 0.00 0.00 0.00 10.56 K_POINTS crystal 100 0.00000000 0.00000000 0.00000000 1.000000e-02 0.00000000 0.10000000 0.00000000 1.000000e-02 0.00000000 0.20000000 0.00000000 1.000000e-02 0.00000000 0.30000000 0.00000000 1.000000e-02 0.00000000 0.40000000 0.00000000 1.000000e-02 0.00000000 0.50000000 0.00000000 1.000000e-02 0.00000000 0.60000000 0.00000000 1.000000e-02 0.00000000 0.70000000 0.00000000 1.000000e-02 0.00000000 0.80000000 0.00000000 1.000000e-02 0.00000000 0.90000000 0.00000000 1.000000e-02 0.10000000 0.00000000 0.00000000 1.000000e-02 0.10000000 0.10000000 0.00000000 1.000000e-02 0.10000000 0.20000000 0.00000000 1.000000e-02 0.10000000 0.30000000 0.00000000 1.000000e-02 0.10000000 0.40000000 0.00000000 1.000000e-02 0.10000000 0.50000000 0.00000000 1.000000e-02 0.10000000 0.60000000 0.00000000 1.000000e-02 0.10000000 0.70000000 0.00000000 1.000000e-02 0.10000000 0.80000000 0.00000000 1.000000e-02 0.10000000 0.90000000 0.00000000 1.000000e-02 0.20000000 0.00000000 0.00000000 1.000000e-02 0.20000000 0.10000000 0.00000000 1.000000e-02 0.20000000 0.20000000 0.00000000 1.000000e-02 0.20000000 0.30000000 0.00000000 1.000000e-02 0.20000000 0.40000000 0.00000000 1.000000e-02 0.20000000 0.50000000 0.00000000 1.000000e-02 0.20000000 0.60000000 0.00000000 1.000000e-02 0.20000000 0.70000000 0.00000000 1.000000e-02 0.20000000 0.80000000 0.00000000 1.000000e-02 0.20000000 0.90000000 0.00000000 1.000000e-02 0.30000000 0.00000000 0.00000000 1.000000e-02 0.30000000 0.10000000 0.00000000 1.000000e-02 0.30000000 0.20000000 0.00000000 1.000000e-02 0.30000000 0.30000000 0.00000000 1.000000e-02 0.30000000 0.40000000 0.00000000 1.000000e-02 0.30000000 0.50000000 0.00000000 1.000000e-02 0.30000000 0.60000000 0.00000000 1.000000e-02 0.30000000 0.70000000 0.00000000 1.000000e-02 0.30000000 0.80000000 0.00000000 1.000000e-02 0.30000000 0.90000000 0.00000000 1.000000e-02 0.40000000 0.00000000 0.00000000 1.000000e-02 0.40000000 0.10000000 0.00000000 1.000000e-02 0.40000000 0.20000000 0.00000000 1.000000e-02 0.40000000 0.30000000 0.00000000 1.000000e-02 0.40000000 0.40000000 0.00000000 1.000000e-02 0.40000000 0.50000000 0.00000000 1.000000e-02 0.40000000 0.60000000 0.00000000 1.000000e-02 0.40000000 0.70000000 0.00000000 1.000000e-02 0.40000000 0.80000000 0.00000000 1.000000e-02 0.40000000 0.90000000 0.00000000 1.000000e-02 0.50000000 0.00000000 0.00000000 1.000000e-02 0.50000000 0.10000000 0.00000000 1.000000e-02 0.50000000 0.20000000 0.00000000 1.000000e-02 0.50000000 0.30000000 0.00000000 1.000000e-02 0.50000000 0.40000000 0.00000000 1.000000e-02 0.50000000 0.50000000 0.00000000 1.000000e-02 0.50000000 0.60000000 0.00000000 1.000000e-02 0.50000000 0.70000000 0.00000000 1.000000e-02 0.50000000 0.80000000 0.00000000 1.000000e-02 0.50000000 0.90000000 0.00000000 1.000000e-02 0.60000000 0.00000000 0.00000000 1.000000e-02 0.60000000 0.10000000 0.00000000 1.000000e-02 0.60000000 0.20000000 0.00000000 1.000000e-02 0.60000000 0.30000000 0.00000000 1.000000e-02 0.60000000 0.40000000 0.00000000 1.000000e-02 0.60000000 0.50000000 0.00000000 1.000000e-02 0.60000000 0.60000000 0.00000000 1.000000e-02 0.60000000 0.70000000 0.00000000 1.000000e-02 0.60000000 0.80000000 0.00000000 1.000000e-02 0.60000000 0.90000000 0.00000000 1.000000e-02 0.70000000 0.00000000 0.00000000 1.000000e-02 0.70000000 0.10000000 0.00000000 1.000000e-02 0.70000000 0.20000000 0.00000000 1.000000e-02 0.70000000 0.30000000 0.00000000 1.000000e-02 0.70000000 0.40000000 0.00000000 1.000000e-02 0.70000000 0.50000000 0.00000000 1.000000e-02 0.70000000 0.60000000 0.00000000 1.000000e-02 0.70000000 0.70000000 0.00000000 1.000000e-02 0.70000000 0.80000000 0.00000000 1.000000e-02 0.70000000 0.90000000 0.00000000 1.000000e-02 0.80000000 0.00000000 0.00000000 1.000000e-02 0.80000000 0.10000000 0.00000000 1.000000e-02 0.80000000 0.20000000 0.00000000 1.000000e-02 0.80000000 0.30000000 0.00000000 1.000000e-02 0.80000000 0.40000000 0.00000000 1.000000e-02 0.80000000 0.50000000 0.00000000 1.000000e-02 0.80000000 0.60000000 0.00000000 1.000000e-02 0.80000000 0.70000000 0.00000000 1.000000e-02 0.80000000 0.80000000 0.00000000 1.000000e-02 0.80000000 0.90000000 0.00000000 1.000000e-02 0.90000000 0.00000000 0.00000000 1.000000e-02 0.90000000 0.10000000 0.00000000 1.000000e-02 0.90000000 0.20000000 0.00000000 1.000000e-02 0.90000000 0.30000000 0.00000000 1.000000e-02 0.90000000 0.40000000 0.00000000 1.000000e-02 0.90000000 0.50000000 0.00000000 1.000000e-02 0.90000000 0.60000000 0.00000000 1.000000e-02 0.90000000 0.70000000 0.00000000 1.000000e-02 0.90000000 0.80000000 0.00000000 1.000000e-02 0.90000000 0.90000000 0.00000000 1.000000e-02 cat > silicane.win << EOF num_bands = 16 num_wann = 6 dis_froz_max = 0.0d0 dis_froz_min = -4.6d0 dis_conv_tol = 1.0E-9 conv_tol = 1.0d-9 dis_num_iter = 20000 num_iter = 1000 num_print_cycles = 10 search_shells = 100 bands_plot = true hr_plot = true guiding_centres = true write_xyz = true begin kpoint_path G 0.00 0.00 0.00 M 0.50 0.00 0.00 M 0.50 0.00 0.00 K 0.33 0.33 0.00 K 0.33 0.33 0.00 G 0.00 0.00 0.00 end kpoint_path Begin Atoms_Cart Si 0.935 0.590 1.882 Si 2.510 3.151 1.986 H 2.779 3.322 2.256 H 1.402 0.859 1.612 End Atoms_Cart Begin Unit_Cell_Cart 3.84 0.00 0.00 -1.92 3.32 0.00 0.00 0.00 10.56 End Unit_Cell_Cart Begin Projections random End Projections mp_grid = 10 10 1 begin kpoints 0.00000000 0.00000000 0.00000000 1.000000e-02 0.00000000 0.10000000 0.00000000 1.000000e-02 0.00000000 0.20000000 0.00000000 1.000000e-02 0.00000000 0.30000000 0.00000000 1.000000e-02 0.00000000 0.40000000 0.00000000 1.000000e-02 0.00000000 0.50000000 0.00000000 1.000000e-02 0.00000000 0.60000000 0.00000000 1.000000e-02 0.00000000 0.70000000 0.00000000 1.000000e-02 0.00000000 0.80000000 0.00000000 1.000000e-02 0.00000000 0.90000000 0.00000000 1.000000e-02 0.10000000 0.00000000 0.00000000 1.000000e-02 0.10000000 0.10000000 0.00000000 1.000000e-02 0.10000000 0.20000000 0.00000000 1.000000e-02 0.10000000 0.30000000 0.00000000 1.000000e-02 0.10000000 0.40000000 0.00000000 1.000000e-02 0.10000000 0.50000000 0.00000000 1.000000e-02 0.10000000 0.60000000 0.00000000 1.000000e-02 0.10000000 0.70000000 0.00000000 1.000000e-02 0.10000000 0.80000000 0.00000000 1.000000e-02 0.10000000 0.90000000 0.00000000 1.000000e-02 0.20000000 0.00000000 0.00000000 1.000000e-02 0.20000000 0.10000000 0.00000000 1.000000e-02 0.20000000 0.20000000 0.00000000 1.000000e-02 0.20000000 0.30000000 0.00000000 1.000000e-02 0.20000000 0.40000000 0.00000000 1.000000e-02 0.20000000 0.50000000 0.00000000 1.000000e-02 0.20000000 0.60000000 0.00000000 1.000000e-02 0.20000000 0.70000000 0.00000000 1.000000e-02 0.20000000 0.80000000 0.00000000 1.000000e-02 0.20000000 0.90000000 0.00000000 1.000000e-02 0.30000000 0.00000000 0.00000000 1.000000e-02 0.30000000 0.10000000 0.00000000 1.000000e-02 0.30000000 0.20000000 0.00000000 1.000000e-02 0.30000000 0.30000000 0.00000000 1.000000e-02 0.30000000 0.40000000 0.00000000 1.000000e-02 0.30000000 0.50000000 0.00000000 1.000000e-02 0.30000000 0.60000000 0.00000000 1.000000e-02 0.30000000 0.70000000 0.00000000 1.000000e-02 0.30000000 0.80000000 0.00000000 1.000000e-02 0.30000000 0.90000000 0.00000000 1.000000e-02 0.40000000 0.00000000 0.00000000 1.000000e-02 0.40000000 0.10000000 0.00000000 1.000000e-02 0.40000000 0.20000000 0.00000000 1.000000e-02 0.40000000 0.30000000 0.00000000 1.000000e-02 0.40000000 0.40000000 0.00000000 1.000000e-02 0.40000000 0.50000000 0.00000000 1.000000e-02 0.40000000 0.60000000 0.00000000 1.000000e-02 0.40000000 0.70000000 0.00000000 1.000000e-02 0.40000000 0.80000000 0.00000000 1.000000e-02 0.40000000 0.90000000 0.00000000 1.000000e-02 0.50000000 0.00000000 0.00000000 1.000000e-02 0.50000000 0.10000000 0.00000000 1.000000e-02 0.50000000 0.20000000 0.00000000 1.000000e-02 0.50000000 0.30000000 0.00000000 1.000000e-02 0.50000000 0.40000000 0.00000000 1.000000e-02 0.50000000 0.50000000 0.00000000 1.000000e-02 0.50000000 0.60000000 0.00000000 1.000000e-02 0.50000000 0.70000000 0.00000000 1.000000e-02 0.50000000 0.80000000 0.00000000 1.000000e-02 0.50000000 0.90000000 0.00000000 1.000000e-02 0.60000000 0.00000000 0.00000000 1.000000e-02 0.60000000 0.10000000 0.00000000 1.000000e-02 0.60000000 0.20000000 0.00000000 1.000000e-02 0.60000000 0.30000000 0.00000000 1.000000e-02 0.60000000 0.40000000 0.00000000 1.000000e-02 0.60000000 0.50000000 0.00000000 1.000000e-02 0.60000000 0.60000000 0.00000000 1.000000e-02 0.60000000 0.70000000 0.00000000 1.000000e-02 0.60000000 0.80000000 0.00000000 1.000000e-02 0.60000000 0.90000000 0.00000000 1.000000e-02 0.70000000 0.00000000 0.00000000 1.000000e-02 0.70000000 0.10000000 0.00000000 1.000000e-02 0.70000000 0.20000000 0.00000000 1.000000e-02 0.70000000 0.30000000 0.00000000 1.000000e-02 0.70000000 0.40000000 0.00000000 1.000000e-02 0.70000000 0.50000000 0.00000000 1.000000e-02 0.70000000 0.60000000 0.00000000 1.000000e-02 0.70000000 0.70000000 0.00000000 1.000000e-02 0.70000000 0.80000000 0.00000000 1.000000e-02 0.70000000 0.90000000 0.00000000 1.000000e-02 0.80000000 0.00000000 0.00000000 1.000000e-02 0.80000000 0.10000000 0.00000000 1.000000e-02 0.80000000 0.20000000 0.00000000 1.000000e-02 0.80000000 0.30000000 0.00000000 1.000000e-02 0.80000000 0.40000000 0.00000000 1.000000e-02 0.80000000 0.50000000 0.00000000 1.000000e-02 0.80000000 0.60000000 0.00000000 1.000000e-02 0.80000000 0.70000000 0.00000000 1.000000e-02 0.80000000 0.80000000 0.00000000 1.000000e-02 0.80000000 0.90000000 0.00000000 1.000000e-02 0.90000000 0.00000000 0.00000000 1.000000e-02 0.90000000 0.10000000 0.00000000 1.000000e-02 0.90000000 0.20000000 0.00000000 1.000000e-02 0.90000000 0.30000000 0.00000000 1.000000e-02 0.90000000 0.40000000 0.00000000 1.000000e-02 0.90000000 0.50000000 0.00000000 1.000000e-02 0.90000000 0.60000000 0.00000000 1.000000e-02 0.90000000 0.70000000 0.00000000 1.000000e-02 0.90000000 0.80000000 0.00000000 1.000000e-02 0.90000000 0.90000000 0.00000000 1.000000e-02 end kpoints EOF cat > silicane.pw2wan.in << EOF &inputpp outdir='$TMP_DIR/' prefix='silicane_abc' seedname = 'silicane' write_mmn = true write_amn = true write_unk = false wan_mode = 'standalone' / EOF cat > silicane.w2v.in << EOF silicane 200 4 / please help me sir