From balabi at qq.com Thu Oct 5 17:43:09 2017 From: balabi at qq.com (balabi) Date: Thu, 5 Oct 2017 23:43:09 +0800 Subject: [Wannier] Why interpolation of bands on equivalent k path gives different result? Message-ID: +9A5E7C7D5205003F An HTML attachment was scrubbed... URL: From silva at mbi-berlin.de Wed Oct 11 11:13:59 2017 From: silva at mbi-berlin.de (Rui Silva) Date: Wed, 11 Oct 2017 11:13:59 +0200 Subject: [Wannier] Problem with _tb.dat file In-Reply-To: <57aa471b-3c39-c62b-958b-ac2d1b94e440@mbi-berlin.de> References: <57aa471b-3c39-c62b-958b-ac2d1b94e440@mbi-berlin.de> Message-ID: <9b876f98-bcb1-f0a0-a0f5-48a2d8a6e2e1@mbi-berlin.de> Dear Wannier developers, Regarding the _tb.dat file I am having problems with the position operator elements. In principle, = conj( ) by hermiticity of the r operator. But when I do the example 10 this equality is not fullfiled. Right now I am solving the problem just by enforcing the hermiticity of the r operator. What is the reason for that? I was wondering if it is a matter of not using a fine grid in the ab-initio calculation. Regards Rui -- Dr. Rui Emanuel Ferreira da Silva Max Born Institute for Nonlinear Optics and Short Pulse Spectroscopy Berlin, Germany https://www.mbi-berlin.de/index_en.html From csatya11 at gmail.com Wed Oct 11 19:01:29 2017 From: csatya11 at gmail.com (Satyananda Chab) Date: Wed, 11 Oct 2017 22:31:29 +0530 Subject: [Wannier] Unable_to_satisfy_B1 Message-ID: Dear experts & developers, I am working on a monolayer transition-metal trichalcogenide semiconductor with a vacuum of about 20 \AA in the z-direction and I am trying to get MLWF for the same. However the code throws the following error saying that it is unable to satisfy B1 with any of the first 12 shells. I try changing the search_shells parameters in the .win file as suggested by the code which does not help. I try changing the tolerance which also goes in vain. I request the experts and developers in this forum to point out the probable reason(s) for the error. Help acknowledge thankfully in advance. satya ------------ K-POINT GRID ------------ Grid size = 11 x 11 x 1 Total points = 121 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 48 | | Number of input Bloch states : 48 | | Output verbosity (1=low, 5=high) : 1 | | Timing Level (1=low, 5=high) : 1 | | Optimisation (0=memory, 3=speed) : 3 | | Length Unit : Ang | | Post-processing setup (write *.nnkp) : F | | Using Gamma-only branch of algorithms : F | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 100 | | Number of CG steps before reset : 5 | | Trial step length for line search : 2.000 | | Convergence tolerence : 0.100E-09 | | Convergence window : -1 | | Iterations between writing output : 1 | | Iterations between backing up to disk : 100 | | Write r^2_nm to file : F | | Write xyz WF centres to file : F | | Use guiding centre to control phases : F | *----------------------------------------------------------------------------* Time to read parameters 0.004 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.096882 2 | | 2 0.096887 4 | | 3 0.167807 4 | | 4 0.167815 2 | | 5 0.193764 2 | | 6 0.193773 4 | | 7 0.256327 4 | | 8 0.256332 4 | | 9 0.256341 4 | | 10 0.279157 2 | | 11 0.290645 2 | | 12 0.290660 4 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | Unable to satisfy B1 with any of the first 12 shells Your cell might be very long, or you may have an irregular MP grid Try increasing the parameter search_shells in the win file (default=12) Exiting....... kmesh_get_automatic -- Satyananda Chabungbam PostDoc Fellow Harish-Chandra Research Institute Allahabad-211019 India -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Wed Oct 11 22:14:25 2017 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Wed, 11 Oct 2017 20:14:25 +0000 Subject: [Wannier] Unable_to_satisfy_B1 In-Reply-To: References: Message-ID: <1CE98282-8D10-4561-9D74-1860319713D8@materials.ox.ac.uk> Dear Satya, Can you post your win file please - once we see this I suspect the problem will be easy to solve. Jonathan On 11 Oct 2017, at 18:01, Satyananda Chab wrote: > Dear experts & developers, > > I am working on a monolayer transition-metal trichalcogenide semiconductor > with a vacuum of about 20 \AA in the z-direction and I am trying to get MLWF > for the same. However the code throws the following error saying that it is > unable to satisfy B1 with any of the first 12 shells. I try changing the search_shells > parameters in the .win file as suggested by the code which does not help. I try > changing the tolerance which also goes in vain. I request the experts and developers > in this forum to point out the probable reason(s) for the error. Help acknowledge > thankfully in advance. > > > satya > > > ------------ > K-POINT GRID > ------------ > > Grid size = 11 x 11 x 1 Total points = 121 > > *---------------------------------- MAIN ------------------------------------* > | Number of Wannier Functions : 48 | > | Number of input Bloch states : 48 | > | Output verbosity (1=low, 5=high) : 1 | > | Timing Level (1=low, 5=high) : 1 | > | Optimisation (0=memory, 3=speed) : 3 | > | Length Unit : Ang | > | Post-processing setup (write *.nnkp) : F | > | Using Gamma-only branch of algorithms : F | > *----------------------------------------------------------------------------* > *------------------------------- WANNIERISE ---------------------------------* > | Total number of iterations : 100 | > | Number of CG steps before reset : 5 | > | Trial step length for line search : 2.000 | > | Convergence tolerence : 0.100E-09 | > | Convergence window : -1 | > | Iterations between writing output : 1 | > | Iterations between backing up to disk : 100 | > | Write r^2_nm to file : F | > | Write xyz WF centres to file : F | > | Use guiding centre to control phases : F | > *----------------------------------------------------------------------------* > Time to read parameters 0.004 (sec) > > *---------------------------------- K-MESH ----------------------------------* > +----------------------------------------------------------------------------+ > | Distance to Nearest-Neighbour Shells | > | ------------------------------------ | > | Shell Distance (Ang^-1) Multiplicity | > | ----- ----------------- ------------ | > | 1 0.096882 2 | > | 2 0.096887 4 | > | 3 0.167807 4 | > | 4 0.167815 2 | > | 5 0.193764 2 | > | 6 0.193773 4 | > | 7 0.256327 4 | > | 8 0.256332 4 | > | 9 0.256341 4 | > | 10 0.279157 2 | > | 11 0.290645 2 | > | 12 0.290660 4 | > +----------------------------------------------------------------------------+ > | The b-vectors are chosen automatically | > | SVD found small singular value, Rejecting this shell and trying the next | > | SVD found small singular value, Rejecting this shell and trying the next | > | SVD found small singular value, Rejecting this shell and trying the next | > | SVD found small singular value, Rejecting this shell and trying the next | > | SVD found small singular value, Rejecting this shell and trying the next | > > Unable to satisfy B1 with any of the first 12 shells > Your cell might be very long, or you may have an irregular MP grid > Try increasing the parameter search_shells in the win file (default=12) > > Exiting....... > kmesh_get_automatic > > > -- > Satyananda Chabungbam > PostDoc Fellow > Harish-Chandra Research Institute > Allahabad-211019 > India > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier From lukas.linhart at tuwien.ac.at Fri Oct 13 15:19:40 2017 From: lukas.linhart at tuwien.ac.at (lukas.linhart at tuwien.ac.at) Date: Fri, 13 Oct 2017 15:19:40 +0200 Subject: [Wannier] output wannier90_hr.dat after using scissors operator in postw90 Message-ID: <20171013151940.12413o30hymaogvg@webmail.tuwien.ac.at> Dear Wannier developers, Thank you for the nice tool you provided. When using your post processing tool to apply the scissors operator (e.g. increasing the bandgap in a semiconductor) to calculate Boltzmann transport properties it works perfectly fine. However I would like to write out the real space Hamiltonian (as provided in the seedname_hr.dat file), but after the scissors operator was applied. As this Hamiltonian should be calculated in the routine anyway, I was wondering if it would be possible to output it easily. (or maybe it is even there and I just did not find the correct option.) Thank you for your kind help already in advance, Best regards, Lukas Linhart From giovanni.pizzi at epfl.ch Fri Oct 13 17:38:29 2017 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Fri, 13 Oct 2017 15:38:29 +0000 Subject: [Wannier] output wannier90_hr.dat after using scissors operator in postw90 In-Reply-To: <20171013151940.12413o30hymaogvg@webmail.tuwien.ac.at> References: <20171013151940.12413o30hymaogvg@webmail.tuwien.ac.at> Message-ID: <008F4945-C460-43DF-9405-54B72CF06105@epfl.ch> Hi, Which input flag are you using for the scissors operator? There are two currently. - scissors_shift: this is deprecated, but does what you want, i.e. applies the shift BEFORE interpolation, and it works also beyond BoltzWann. Note however that also the interpolated bands might potentially change. - boltz_bandshift_firstband & boltz_bandshift_energyshift: these work only in BoltzWann, they apply a shift only AFTER the interpolation (but this is rigid, no change in the quality of interpolation); so the Hamiltonian will stay the same. I guess you are interested in trying out the first? Best, Giovanni -- Giovanni Pizzi Theory and Simulation of Materials and MARVEL, EPFL http://people.epfl.ch/giovanni.pizzi http://nccr-marvel.ch/en/people/profile/giovanni-pizzi On 13 Oct 2017, at 15:19, lukas.linhart at tuwien.ac.at wrote: Dear Wannier developers, Thank you for the nice tool you provided. When using your post processing tool to apply the scissors operator (e.g. increasing the bandgap in a semiconductor) to calculate Boltzmann transport properties it works perfectly fine. However I would like to write out the real space Hamiltonian (as provided in the seedname_hr.dat file), but after the scissors operator was applied. As this Hamiltonian should be calculated in the routine anyway, I was wondering if it would be possible to output it easily. (or maybe it is even there and I just did not find the correct option.) Thank you for your kind help already in advance, Best regards, Lukas Linhart _______________________________________________ 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 jss2142 at gmail.com Sun Oct 15 11:02:22 2017 From: jss2142 at gmail.com (Seonghoon Jang) Date: Sun, 15 Oct 2017 18:02:22 +0900 Subject: [Wannier] only zero amn with --enable-xml flag and SOC scheme Message-ID: Dear All, As following the example 18 (in Wannier90), I have just found pw2wannier90.x produces only zero components for amn file in noncollinear (SOC) case with qe-6.1 installed with --enable-xml flag ("./configuration"). Otherwise (without --enable-xml flag), it works fine. Since I have performed my own calculation (not example 18) with --enable-xml, I would like to create Wannier function directly from my qe-6.1 output files, rather than redo the initial scf calculation without --enable-xml. Any advice for an emergency prescription? Thanks in advance. Sincerely, Seong-Hoon Jang ========================== Seong-Hoon Jang (D1) Motome Group, Department of Applied Physics, University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, JAPAN TEL +81-70-2193-3176 From ggurung at huskers.unl.edu Thu Oct 19 00:31:14 2017 From: ggurung at huskers.unl.edu (Gautam Gurung) Date: Wed, 18 Oct 2017 22:31:14 +0000 Subject: [Wannier] Calculating the anomalous hall conductivity Message-ID: Dear Wannier developers, I am new to the Wannier 90. I have some problems regarding the calculation of the anomalous hall conductivity. I am planning to calculate the anomalous hall conductivity of a material in 100 , 110 and 111 directions. Do I need to set up every time a SCF calculations in QE with 100,110,111 unit cells to calculate the anomalous hall conductivity in this directions? OR is there any way that I can define this directions in the Wannier 90 itself? Best regards ggurung University of Nebraska Lincoln -------------- next part -------------- An HTML attachment was scrubbed... URL: From jss2142 at gmail.com Sun Oct 22 13:30:37 2017 From: jss2142 at gmail.com (Seonghoon Jang) Date: Sun, 22 Oct 2017 20:30:37 +0900 Subject: [Wannier] only zero amn with --enable-xml flag and SOC scheme In-Reply-To: References: Message-ID: Dear all, There was no such a bug (zero Amn's with SOC, and with QE configured --enable-xml) in QE6.2. Maybe the quantum espresso team debugged xml issues. Sorry for bothering! Sincerely, Seong-Hoon Jang ========================== Seong-Hoon Jang (D1) Motome Group, Department of Applied Physics, University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, JAPAN TEL +81-70-2193-3176 On Sun, Oct 15, 2017 at 6:02 PM, Seonghoon Jang wrote: > Dear All, > > As following the example 18 (in Wannier90), > I have just found pw2wannier90.x produces only zero components for amn > file in noncollinear (SOC) case > with qe-6.1 installed with --enable-xml flag ("./configuration"). > > Otherwise (without --enable-xml flag), it works fine. > > Since I have performed my own calculation (not example 18) with --enable-xml, > I would like to create Wannier function directly from my qe-6.1 output files, > rather than redo the initial scf calculation without --enable-xml. > > Any advice for an emergency prescription? > Thanks in advance. > > > > > Sincerely, > Seong-Hoon Jang > > ========================== > Seong-Hoon Jang (D1) > > Motome Group, > Department of Applied Physics, > University of Tokyo, Hongo 7-3-1, > Bunkyo-ku, Tokyo 113-8656, JAPAN > TEL +81-70-2193-3176 From vijayarangadi at gmail.com Wed Oct 25 09:28:41 2017 From: vijayarangadi at gmail.com (Vijaya A R) Date: Wed, 25 Oct 2017 12:58:41 +0530 Subject: [Wannier] Interface with vasp Message-ID: Hello, As mentioned in the user guide, i tried to install wannier90 interface with vasp like editing the makefile in the vasp directory and installing but while making it showing an error fpp -f_com=no -free -w0 base.F base.f90 -DMPI -DHOST=\"LinuxIFC\" -DIFC -DCACHE_SIZE=32000 -DPGF90 -Davoidalloc -DNGZhalf -DMPI_BLOCK=64000 -Duse_collective -DscaLAPACK -DMKL_ILP64 -DNGZhalf -D VASP2WANNIER90 fpp: fatal: Usage: fpp [-flags]... [filein [fileout]] Makefile:333: recipe for target 'base.o' failed make: *** [base.o] Error 1 please help me to sort it out. Vijaya A R PhD student NITK -------------- next part -------------- An HTML attachment was scrubbed... URL: