From carissawu2009 at gmail.com Thu Aug 3 02:21:41 2017 From: carissawu2009 at gmail.com (Carissa Wu) Date: Wed, 2 Aug 2017 20:21:41 -0400 Subject: [Wannier] Question on skip_B1_tests variable Message-ID: Hello, I am a new user with Wannier90. I am currently trying to utilize Wannier90 with Z2pack to calculate the Z2 invariant for PbTaSe2. I tried to set the variable skip_B1_tests to true in my wannier90.win file (because the Z2 pack website said that Wannier90 would be compatible with Z2pack if skip_B1_tests=.TRUE.), but I got an error message that said "unrecognizable input variable." Is skip_B1_tests implemented in Wannier90? I am using version 2.1.0. Thank you very much! Carissa -------------- next part -------------- An HTML attachment was scrubbed... URL: From greschd at phys.ethz.ch Thu Aug 3 09:41:49 2017 From: greschd at phys.ethz.ch (Dominik Gresch) Date: Thu, 3 Aug 2017 09:41:49 +0200 Subject: [Wannier] Question on skip_B1_tests variable In-Reply-To: References: Message-ID: <7909a5ff-900e-43a5-3b2f-32cf8984ed5e@phys.ethz.ch> Dear Carissa, In Wannier90 2.1, the skip_b1_tests input variable is indeed implemented. Can you double-check in the Wannier output file that this is the version you are running? ABINIT can be sneaky about downloading / installing its "fallback" Wannier90 version during the install. It's also worth noting that with Wannier90 2.1, you should no longer need the 'skip_b1_tests' input variable. Instead, you can let Z2Pack write the 'nnkpts' block, which explicitly specifies the overlaps to be computed. There relevant documentation can be found here . Best regards, Dominik On 03.08.2017 02:21, Carissa Wu wrote: > Hello, > > I am a new user with Wannier90. I am currently trying to utilize > Wannier90 with Z2pack to calculate the Z2 invariant for PbTaSe2. I > tried to set the variable skip_B1_tests to true in my wannier90.win > file (because the Z2 pack website said that Wannier90 would be > compatible with Z2pack if skip_B1_tests=.TRUE.), but I got an error > message that said "unrecognizable input variable." Is skip_B1_tests > implemented in Wannier90? I am using version 2.1.0. > > Thank you very much! > > Carissa > > > _______________________________________________ > 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 carissawu2009 at gmail.com Thu Aug 3 14:47:33 2017 From: carissawu2009 at gmail.com (Carissa Wu) Date: Thu, 3 Aug 2017 08:47:33 -0400 Subject: [Wannier] Question on skip_B1_tests variable In-Reply-To: <7909a5ff-900e-43a5-3b2f-32cf8984ed5e@phys.ethz.ch> References: <7909a5ff-900e-43a5-3b2f-32cf8984ed5e@phys.ethz.ch> Message-ID: Dear Dominik, Thank you so much, that was the problem. I was actually using Wannier90 version 2.0; I will try to reinstall version 2.1. Regarding nnkpts, does this mean I do not have to set the variable shell_list to 1 in my wannier90.win file anymore? And simply implement the nnkpts block in my python code instead? Thanks, Carissa On Thu, Aug 3, 2017 at 3:41 AM, Dominik Gresch wrote: > Dear Carissa, > > In Wannier90 2.1, the skip_b1_tests input variable is indeed implemented. > Can you double-check in the Wannier output file that this is the version > you are running? ABINIT can be sneaky about downloading / installing its > "fallback" Wannier90 version during the install. > > It's also worth noting that with Wannier90 2.1, you should no longer need > the 'skip_b1_tests' input variable. Instead, you can let Z2Pack write the > 'nnkpts' block, which explicitly specifies the overlaps to be computed. > There relevant documentation can be found here > > . > > Best regards, > > Dominik > > On 03.08.2017 02:21, Carissa Wu wrote: > > Hello, > > I am a new user with Wannier90. I am currently trying to utilize Wannier90 > with Z2pack to calculate the Z2 invariant for PbTaSe2. I tried to set the > variable skip_B1_tests to true in my wannier90.win file (because the Z2 > pack website said that Wannier90 would be compatible with Z2pack if > skip_B1_tests=.TRUE.), but I got an error message that said "unrecognizable > input variable." Is skip_B1_tests implemented in Wannier90? I am using > version 2.1.0. > > Thank you very much! > > Carissa > > > _______________________________________________ > Wannier mailing listWannier at quantum-espresso.orghttp://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From greschd at phys.ethz.ch Thu Aug 3 14:51:30 2017 From: greschd at phys.ethz.ch (Dominik Gresch) Date: Thu, 3 Aug 2017 14:51:30 +0200 Subject: [Wannier] Question on skip_B1_tests variable In-Reply-To: References: <7909a5ff-900e-43a5-3b2f-32cf8984ed5e@phys.ethz.ch> Message-ID: <4ae84673-a022-a4fc-ca21-def8326bfaa5@phys.ethz.ch> Dear Carissa, Exactly, you don't have to set the shell_list variable anymore. Setting the nnkpts block is already implemented, just use the "wannier90_full" k-points function instead of "wannier90". You can have a look at this example with Quantum Espresso that uses this interface. Best regards, Dominik On 03.08.2017 14:47, Carissa Wu wrote: > Dear Dominik, > > Thank you so much, that was the problem. I was actually using > Wannier90 version 2.0; I will try to reinstall version 2.1. > > Regarding nnkpts, does this mean I do not have to set the variable > shell_list to 1 in my wannier90.win file anymore? And simply implement > the nnkpts block in my python code instead? > > Thanks, > > Carissa > > On Thu, Aug 3, 2017 at 3:41 AM, Dominik Gresch > wrote: > > Dear Carissa, > > In Wannier90 2.1, the skip_b1_tests input variable is indeed > implemented. Can you double-check in the Wannier output file that > this is the version you are running? ABINIT can be sneaky about > downloading / installing its "fallback" Wannier90 version during > the install. > > It's also worth noting that with Wannier90 2.1, you should no > longer need the 'skip_b1_tests' input variable. Instead, you can > let Z2Pack write the 'nnkpts' block, which explicitly specifies > the overlaps to be computed. There relevant documentation can be > found here > . > > Best regards, > > Dominik > > > On 03.08.2017 02:21, Carissa Wu wrote: >> Hello, >> >> I am a new user with Wannier90. I am currently trying to utilize >> Wannier90 with Z2pack to calculate the Z2 invariant for PbTaSe2. >> I tried to set the variable skip_B1_tests to true in my >> wannier90.win file (because the Z2 pack website said that >> Wannier90 would be compatible with Z2pack if >> skip_B1_tests=.TRUE.), but I got an error message that said >> "unrecognizable input variable." Is skip_B1_tests implemented in >> Wannier90? I am using version 2.1.0. >> >> Thank you very much! >> >> Carissa >> >> >> _______________________________________________ >> 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 carissawu2009 at gmail.com Thu Aug 3 14:53:43 2017 From: carissawu2009 at gmail.com (Carissa Wu) Date: Thu, 3 Aug 2017 08:53:43 -0400 Subject: [Wannier] Question on skip_B1_tests variable In-Reply-To: <4ae84673-a022-a4fc-ca21-def8326bfaa5@phys.ethz.ch> References: <7909a5ff-900e-43a5-3b2f-32cf8984ed5e@phys.ethz.ch> <4ae84673-a022-a4fc-ca21-def8326bfaa5@phys.ethz.ch> Message-ID: Dear Dominik, Thank you for your help! I will install Wannier90 version 2.1 and try it. Thanks again, Carissa On Thu, Aug 3, 2017 at 8:51 AM, Dominik Gresch wrote: > Dear Carissa, > > Exactly, you don't have to set the shell_list variable anymore. Setting > the nnkpts block is already implemented, just use the "wannier90_full" > k-points function instead of "wannier90". You can have a look at this > example > > with Quantum Espresso that uses this interface. > > Best regards, > > Dominik > > On 03.08.2017 14:47, Carissa Wu wrote: > > Dear Dominik, > > Thank you so much, that was the problem. I was actually using Wannier90 > version 2.0; I will try to reinstall version 2.1. > > Regarding nnkpts, does this mean I do not have to set the variable > shell_list to 1 in my wannier90.win file anymore? And simply implement the > nnkpts block in my python code instead? > > Thanks, > > Carissa > > On Thu, Aug 3, 2017 at 3:41 AM, Dominik Gresch > wrote: > >> Dear Carissa, >> >> In Wannier90 2.1, the skip_b1_tests input variable is indeed implemented. >> Can you double-check in the Wannier output file that this is the version >> you are running? ABINIT can be sneaky about downloading / installing its >> "fallback" Wannier90 version during the install. >> >> It's also worth noting that with Wannier90 2.1, you should no longer need >> the 'skip_b1_tests' input variable. Instead, you can let Z2Pack write the >> 'nnkpts' block, which explicitly specifies the overlaps to be computed. >> There relevant documentation can be found here >> >> . >> >> Best regards, >> >> Dominik >> >> On 03.08.2017 02:21, Carissa Wu wrote: >> >> Hello, >> >> I am a new user with Wannier90. I am currently trying to utilize >> Wannier90 with Z2pack to calculate the Z2 invariant for PbTaSe2. I tried to >> set the variable skip_B1_tests to true in my wannier90.win file (because >> the Z2 pack website said that Wannier90 would be compatible with Z2pack if >> skip_B1_tests=.TRUE.), but I got an error message that said "unrecognizable >> input variable." Is skip_B1_tests implemented in Wannier90? I am using >> version 2.1.0. >> >> Thank you very much! >> >> Carissa >> >> >> _______________________________________________ >> Wannier mailing listWannier at quantum-espresso.orghttp://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier >> >> >> > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From carissawu2009 at gmail.com Mon Aug 7 20:34:48 2017 From: carissawu2009 at gmail.com (Carissa Wu) Date: Mon, 7 Aug 2017 14:34:48 -0400 Subject: [Wannier] Problem integrating Wannier90 2.1 with ABINIT Message-ID: Hi, I'm having trouble integrating Wannier90 version 2.1 with ABINIT. I tried to download the Wannier90 2.1 source code (downloaded from wannier.org at http://www.wannier.org/code/wannier90-2.1.0.tar.gz) and replace the Wannier90 2.0.1.1 source code that was downloaded by ABINIT. However, this didn't work because the two source codes have different structures and ABINIT wouldn't build. I also tried to replace the Wannier90 2.0.1.1 libraries that were generated by ABINIT with Wannier90 2.1 libraries. That was not successful either. Does anyone have any suggestions to help fix this problem? Many thanks, Carissa -------------- next part -------------- An HTML attachment was scrubbed... URL: From greschd at phys.ethz.ch Mon Aug 7 21:00:08 2017 From: greschd at phys.ethz.ch (Dominik Gresch) Date: Mon, 7 Aug 2017 21:00:08 +0200 Subject: [Wannier] Problem integrating Wannier90 2.1 with ABINIT In-Reply-To: References: Message-ID: Hi Carissa, I haven't actually tried building ABINIT with Wannier90 2.1, but it's possible you have to replace the md5 checksum for Wannier90 in the ABINIT source code as detailed here: http://z2pack.ethz.ch/doc/2.1/tutorial/installation.html#abinit-setup Best regards, Dominik On 07.08.2017 20:34, Carissa Wu wrote: > Hi, > > I'm having trouble integrating Wannier90 version 2.1 with ABINIT. I > tried to download the Wannier90 2.1 source code (downloaded from > wannier.org at > http://www.wannier.org/code/wannier90-2.1.0.tar.gz) and replace the > Wannier90 2.0.1.1 source code that was downloaded by ABINIT. However, > this didn't work because the two source codes have different > structures and ABINIT wouldn't build. I also tried to replace the > Wannier90 2.0.1.1 libraries that were generated by ABINIT with > Wannier90 2.1 libraries. That was not successful either. Does anyone > have any suggestions to help fix this problem? > > Many thanks, > > Carissa > > > _______________________________________________ > 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 carissawu2009 at gmail.com Mon Aug 7 21:58:19 2017 From: carissawu2009 at gmail.com (Carissa Wu) Date: Mon, 7 Aug 2017 15:58:19 -0400 Subject: [Wannier] Problem integrating Wannier90 2.1 with ABINIT In-Reply-To: References: Message-ID: Dear Dominik, Thank you for your suggestion. I tried this already. ABINIT has already successfully unzipped the Wannier90 2.1 source code, but the structure of the source code is different than Wannier90 2.0.1.1. Is there anything else I can try? Thanks, Carissa On Mon, Aug 7, 2017 at 3:00 PM, Dominik Gresch wrote: > Hi Carissa, > > I haven't actually tried building ABINIT with Wannier90 2.1, but it's > possible you have to replace the md5 checksum for Wannier90 in the ABINIT > source code as detailed here: http://z2pack.ethz.ch/doc/2.1/ > tutorial/installation.html#abinit-setup > > Best regards, > > Dominik > > On 07.08.2017 20:34, Carissa Wu wrote: > > Hi, > > I'm having trouble integrating Wannier90 version 2.1 with ABINIT. I tried > to download the Wannier90 2.1 source code (downloaded from wannier.org at > http://www.wannier.org/code/wannier90-2.1.0.tar.gz) and replace the > Wannier90 2.0.1.1 source code that was downloaded by ABINIT. However, this > didn't work because the two source codes have different structures and > ABINIT wouldn't build. I also tried to replace the Wannier90 2.0.1.1 > libraries that were generated by ABINIT with Wannier90 2.1 libraries. That > was not successful either. Does anyone have any suggestions to help fix > this problem? > > Many thanks, > > Carissa > > > _______________________________________________ > Wannier mailing listWannier at quantum-espresso.orghttp://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From greschd at phys.ethz.ch Tue Aug 8 10:25:21 2017 From: greschd at phys.ethz.ch (Dominik Gresch) Date: Tue, 8 Aug 2017 10:25:21 +0200 Subject: [Wannier] Problem integrating Wannier90 2.1 with ABINIT In-Reply-To: References: Message-ID: Hi Carissa, As far as I recall, there's also a possibility to build Wannier90 manually and then link to it. You can try finding how this is done in the ABINIT build guide, or asking on the ABINIT forum. It's also possible that the current version of ABINIT does not support / work with Wannier90 2.1. Best, Dominik On 07.08.2017 21:58, Carissa Wu wrote: > Dear Dominik, > > Thank you for your suggestion. I tried this already. ABINIT has > already successfully unzipped the Wannier90 2.1 source code, but the > structure of the source code is different than Wannier90 2.0.1.1. Is > there anything else I can try? > > Thanks, > > Carissa > > On Mon, Aug 7, 2017 at 3:00 PM, Dominik Gresch > wrote: > > Hi Carissa, > > I haven't actually tried building ABINIT with Wannier90 2.1, but > it's possible you have to replace the md5 checksum for Wannier90 > in the ABINIT source code as detailed here: > http://z2pack.ethz.ch/doc/2.1/tutorial/installation.html#abinit-setup > > > Best regards, > > Dominik > > > On 07.08.2017 20:34, Carissa Wu wrote: >> Hi, >> >> I'm having trouble integrating Wannier90 version 2.1 with ABINIT. >> I tried to download the Wannier90 2.1 source code (downloaded >> from wannier.org at >> http://www.wannier.org/code/wannier90-2.1.0.tar.gz >> ) and replace >> the Wannier90 2.0.1.1 source code that was downloaded by ABINIT. >> However, this didn't work because the two source codes have >> different structures and ABINIT wouldn't build. I also tried to >> replace the Wannier90 2.0.1.1 libraries that were generated by >> ABINIT with Wannier90 2.1 libraries. That was not successful >> either. Does anyone have any suggestions to help fix this problem? >> >> Many thanks, >> >> Carissa >> >> >> _______________________________________________ >> 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 Elio-Physics at live.com Wed Aug 9 02:58:16 2017 From: Elio-Physics at live.com (Elio Physics) Date: Wed, 9 Aug 2017 00:58:16 +0000 Subject: [Wannier] kmesh_automatic problems Message-ID: Dear all, I am trying to obtain the bands of a 42 atom supercell using Wannier functions. The cell vectors do not actually pertain to a well known symmetry. they are of the form: Begin Unit_Cell_cart bohr 42.82955445336 0.00008690366 0.000000 0.0000188921 9.28402379356 0.000000 0.00000000 0.000000000 28.32670894424 End Unit_Cell_cart When I computed the bands in QE, I used the path created by XCrySDen. However this is causing problems in W90 code giving errors such as: (I tried several grids produced by XCrySDen) kmesh_shell_automatic: Singular Value Decomposition has found a very small singular value and Non symmetric k points! On the other hand trying a 625 point grid produced by the kmesh utility solves the problem but the bands are kind of wiggly and do not correctly produce the bands. My question is : Is this due to the use of grid produced by kmesh which is regular and the fact that my cell vectors do not belong to a given symmetry? Can this be solved by increasing number of points. In other words can W90 code predict the bands for such a supercell and what could be a possible reason for the wiggling behavior? N.B : I have ibrav=0 and the option 'random' was used in projections Regards Elio University of Rondonia Brazil -------------- next part -------------- An HTML attachment was scrubbed... URL: From elchatz at auth.gr Sat Aug 12 12:01:13 2017 From: elchatz at auth.gr (elchatz at auth.gr) Date: Sat, 12 Aug 2017 13:01:13 +0300 Subject: [Wannier] Wrong number of g-vectors extracted Message-ID: <20170812130113.Horde.CsFmxVfVetyMV-cKba7vxtx@webmail.auth.gr> Hello, This error appears randomly at the end of the pw2wannier run -------------------------------------------------------------------------------- Finding the 32 unkg's per band required for parity signature. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine write_parity (1): incorrect number of g-vectors extracted %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -------------------------------------------------------------------------------- Do you know what to do when this happens? Thank you From vh261281 at dal.ca Sat Aug 12 13:44:53 2017 From: vh261281 at dal.ca (Vahid Askarpour) Date: Sat, 12 Aug 2017 11:44:53 +0000 Subject: [Wannier] Compiling qe-6.0 with Wannier90 in Library mode Message-ID: <16834D0D-FC06-4CBD-85CA-8F7C14CBB8DD@dal.ca> Dear Wannier90 Users, I posted this to the QE forum but have not heard back yet. Maybe this forum can help me with the following: I am trying to resolve an energy difference of ~15meV between the VBM of SnSe calculated with EPW and with QE-6.0. EPW runs in the Library mode, while I ran QE in the Standalone mode. So I decided to run QE in the Library mode to track this energy difference. I am using gcc/5.4.0 and openmpi/2.1.1 with mkl/11.3.4.258. I did a self-consistent run followed by a non self-consistent run. When I ran pw2wannier.x in the Library mode, I get the following error (a similar error http://mailman.qe-forge.org/pipermail/wannier/2016-November/001273.html was unanswered): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 43 from setup_nnkp : error # 1 something wrong with num_bands %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% In the .lib.out, I get no wannier functions: Wannier mode is: library Setting up... MP grid is 4 x 12 x 12 - Number of atoms is ( 8) - Number of wannier functions is ( 0) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine setup_nnkp (1): something wrong with num_bands %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ? So I tried adding the flag -D__WANLIB to the make.inc of QE although I suspect that the error may not be related to this flag. When compiling, I get the error: pw2wannier90.o libpp.a ../../PW/src/libpw.a ../../Modules/libqemod.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a /home/vaskarpo/bin/qe-6.0_gcc//clib/clib.a /home/vaskarpo/bin/qe-6.0_gcc//iotk/src/libiotk.a -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core pw2wannier90.o: In function `run_wannier_': /home/vaskarpo/bin/qe-6.0_gcc/PP/src/pw2wannier90.f90:636: undefined reference to `wannier_run_' pw2wannier90.o: In function `setup_nnkp_': /home/vaskarpo/bin/qe-6.0_gcc/PP/src/pw2wannier90.f90:511: undefined reference to `wannier_setup_' collect2: error: ld returned 1 exit status make[2]: *** [Makefile:140: pw2wannier90.x] Error 1 make[2]: Leaving directory '/home/vaskarpo/bin/qe-6.0_gcc/PP/src' make[1]: *** [Makefile:7: all] Error 1 make[1]: Leaving directory '/home/vaskarpo/bin/qe-6.0_gcc/PP' make: *** [Makefile:92: pp] Error 1 My SnSe.pw2wan.lib.in is &inputpp outdir = './' prefix = 'SnSe' seedname = 'SnSe.lib' spin_component = 'none' write_mmn = .true. write_amn = .true. write_unk = .false. wan_mode = ?library? / My SnSe.lib.win is num_bands=20 num_wann=20 num_iter = 5000 begin atoms_frac Sn 0.882841736 0.250000000 0.602195343 Sn 0.617158264 0.750000000 0.102195343 Sn 0.382841736 0.250000000 0.897804657 Sn 0.117158264 0.750000000 0.397804657 Se 0.142813748 0.250000000 0.976427467 Se 0.357186252 0.750000000 0.476427467 Se 0.642813748 0.250000000 0.523572533 Se 0.857186252 0.750000000 0.023572533 end atoms_frac begin projections Sn:s Se:s;px;py;pz end projections begin unit_cell_cart bohr 21.34350847 0 0 0 7.7450832 0 0 0 8.23579698 end_unit_cell_cart mp_grid : 4 12 12 begin kpoints 0.00000000 0.00000000 0.00000000 1.736111e-03 0.00000000 0.00000000 0.08333333 1.736111e-03 0.00000000 0.00000000 0.16666667 1.736111e-03 ??.. end kpoints I am hoping to run Wannier90 in the Library mode outside EPW to track the cause of the energy difference between the Library mode and the Standalone mode. How can I get QE-6.0/pw2wannier.x to run in the Library mode? Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada From riemann.derakhshan at gmail.com Mon Aug 21 11:33:35 2017 From: riemann.derakhshan at gmail.com (Riemann Derakhshan) Date: Mon, 21 Aug 2017 05:33:35 -0400 Subject: [Wannier] Extracting silicene TB Hamiltonian from whole Hamiltonan of system Message-ID: Dear WANNIER90 developers and users, Hope You are doing well. A system which I?ve considered comprised silicene on Halogen passivated SI 111 surface. I want to extract Tight Binding (TB) Hamiltonian of only silicene layer from whole Hamiltonian of the system. I could do it by WANNIER90 in the absences of spin-orbit interaction (SOI) by sp3 hybridized orbitals on each Si atoms of silicene as projections. By turning the SOI on, however, I?ve increased energy cut-off from 40(Ry) to 60(Ry) and k-point sampling from 20 20 1 to 36 36 1, but I couldn?t get the correct interpolated band structure of only silicene layer and its TB Hamiltonian, accordingly. Also, I?ve used other projections (one Pz orbital in each Si atom from silicene and sp2 hybridized orbitals in middle of Si-Si bonds with its nearest neighbors). In this case spreading of Wannier functions were so large. Herewith I?ve attached my QE and WANNIER90 input files for Your consideration. Would you do a favor by giving me any guidance to fix this problem? It would be a great help and I?ll appreciate it. Yours Sincerely, Riemann -- Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran Sent with Mailtrack -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... 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So I would like to know the following things. 1) Which is the equation used by Wannier90 to calculate the Berry curvature? Is it equation-6 or equation-32 in reference (PHYSICAL REVIEW B 74, 195118 (2006)). 2) Does Wannier90 calculate the Berry curvature for unoccupied bands which are inside the energy window also? If so, is there any way to calculate the Berry curvature separately for the valence band and the conduction band?. Thanks in advance. Any suggestions or comments to the question will be highly helpful for me. Thanks & Regards Afsal