From varadharajan.srinivasan at gmail.com Sun Apr 3 21:30:07 2016 From: varadharajan.srinivasan at gmail.com (Varadharajan Srinivasan) Date: Mon, 4 Apr 2016 01:00:07 +0530 Subject: [Wannier] pw2wannier90.x terminates after Amn calculation In-Reply-To: References: Message-ID: Dear all, This is in continuation with my request (trail mail below). My attempts to run pw2wannier90 on a double perovskite are ending up in a crash at the computation of M matrix. I did a little bit of debugging and found out that the crash is originating from the following part of the subroutine compute_mmn : 1139 DO nt = 1, ntyp 1140 IF (upf(nt)%tvanp ) THEN 1141 DO ih = 1, nh (nt) 1142 DO jh = 1, nh (nt) 1143 CALL qvan2 (nbt, ih, jh, nt, qg, qgm, ylm) 1144 qb (ih, jh, nt, 1:nbt) = omega * qgm(1:nbt) 1145 ENDDO 1146 ENDDO 1147 ENDIF 1148 ENDDO I put some write statements at various points in the code to track the crash and it seems that after looping a few times over ih and jh the code crashes (without any clear error message). I am using a mixture of kjpaw and rrkjus pseudo potentials in my system. Could this be the source of the problem? I read in an earlier post that USPP and PAW along with non-collinear spin or spinors is not implemented. My calculation uses nspin=2 and should not have this issue hopefully. Would really appreciate any help to track down the error. I am using QE-5.1 for my DFT calculations. The MLWF codes along with QE-5.1 seem to working for other test cases (BaTiO3, PbTiO3 and I also tried BaFeO3 as a spin-polarised case). Best, Vardha. On Sun, Mar 27, 2016 at 11:38 PM, Varadharajan Srinivasan < varadharajan.srinivasan at gmail.com> wrote: > Dear all, > > I am facing a very frustrating problem whose origin has been eluding me. I > am trying to compute MLWF for a double perovskite system which is a > ferrimagnetic insulator. I start by doing an nscf with 9x9x9 k-mesh, then a > wannier90,x -pp to generate the nntp file and then a pw2wannier90,x. Here > it computes the Amn matrix and then starts the computation of the M matrix > but crashes without any error message. I've tried it several times on 64 to > 128 processors (with upto 512 GB memory available in the nodes) and get the > same problem. I even tried reducing the k-mesh to 8x8x8 but in vain. I > attach the win and pw2wan input files below (for the 8x8x8 k-mesh). > > I would be very grateful if someone can help me figure out what is going > wrong here. I am using version 2.0.0 of wannier90 along with qe-5.1 (an > older version but currently the more functional one on our cluster). > > Thanks, > Vardha. > IISER Bhopal, India. > > input file for wannier90.x > --------------------------------- > num_bands = 114 > num_wann = 114 > > #bands_plot = true > #bands_num_points = 300 > #bands_plot_project : 50-59 > > #dis_win_max = 14.0d0 > #dis_froz_max = 11.0d0 > #dis_num_iter = 1000 > > num_iter = 1000 > mp_grid = 8 8 8 > > #dis_mix_ratio = 1.0 > translate_home_cell = .true. > write_xyz = .true. > > begin atoms_frac > Ca 0.984432491 0.048477445 0.251191257 > Ca -0.484432582 0.548477537 0.248808687 > Zn -1.030301130 0.088960360 -0.255530584 > Zn 0.530301078 0.588959551 0.755530723 > Fe1 0.493555846 0.019726928 -0.001347745 > Os2 -0.001156021 0.494716020 0.001621897 > Os3 0.501155940 -0.005284076 0.498378116 > Fe4 0.006444193 0.519726859 0.501346598 > O 0.099365991 0.461218172 0.245396389 > O 0.400633937 0.961218157 0.254603761 > O -0.122487446 -0.515716414 -0.245277892 > O 0.622487602 -0.015716357 0.745278021 > O 0.710098763 0.285077220 0.055774606 > O -0.210098933 0.785077075 0.444225230 > O -0.693931902 -0.334335687 -0.049331190 > O 0.193932221 0.165664570 0.549331614 > O 0.175100402 0.178285762 0.950125464 > O 0.324899469 0.678285872 -0.450124955 > O -0.196387210 -0.226409454 -0.945282994 > O 0.696387291 0.273590460 0.445282996 > end atoms_frac > > begin projections > random > end projections > > begin unit_cell_cart > bohr > 10.19148602 0.0 0.0 > 0.0 10.4093715322 0.0 > 0.0 0.0 14.54694742342 > end unit_cell_cart > > begin kpoints > <....512 points here generated by kmesh.pl ...> > end kpoints > > > pw2wannier90 input file > ------------------------------- > > &inputpp > outdir = '/scratch/vardha/czfos/' > prefix = 'CFOS' > seedname = 'czfos_up' > spin_component = 'up' > write_mmn = .true. > write_amn = .true. > write_unk = .false. > / > > pw2wannier90 output (last 20 lines) > --------------------------------------- > > 501 > 502 > 503 > 504 > 505 > 506 > 507 > 508 > 509 > 510 > 511 > 512 > > AMN calculated > > --------------- > *** Compute M > --------------- > > APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) > > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From 2013202020023 at whu.edu.cn Tue Apr 12 03:00:19 2016 From: 2013202020023 at whu.edu.cn (2013202020023) Date: Tue, 12 Apr 2016 09:00:19 +0800 Subject: [Wannier] =?utf-8?q?Some_doubts_about_the_unit_of_the_velocity_in?= =?utf-8?q?terpolated_by_postw90=2Ex?= References: Message-ID: An HTML attachment was scrubbed... URL: From Infant at kias.re.kr Fri Apr 15 06:13:24 2016 From: Infant at kias.re.kr (Hyun-Jung Kim) Date: Fri, 15 Apr 2016 13:13:24 +0900 Subject: [Wannier] VASP + wannier90 2.0.1 version (spinor option) Message-ID: Dear all, I just found that the wannier90 interface does not suite to the VASP in the version of 2.0.x, because in V2.0.1, additional variable proj_s and proj_s_qaxis cannot be provided from VASP internally. About this issue, ?Admin of VASP forum" had note like below in the vasp forum, http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?f=3&t=14026&p=14030&hilit=wannier+2.0#p14030 ===================================================================================================== Postby admin ? 31 Oct 2013, 01:39 The problem seems to be due to the new version of wannier90-2.0.0 (compiled with the current Intel compiler) The variables list of wannier_setup (src/wannier_lib.F90) has two additions compared to wannier90-1.2: proj_s_loc proj_s_qaxis_loc which are "optional, intent(out)". VASP does not (yet) use these quantities, and as such, calls wannier_setup without them. This should not be a problem, since these variables are declared as optionals, but apparently the ifort compiler messes up (we have not tried other compilers). Solution: 1) delete these 2 parameters from the call list of wannier_setup in wannier_lib.F90 2) comment out all lines in wannier_setup referring to these variables, i.e., their declaration and a single if-clause. Last edited by admin on 31 Oct 2013, 01:39, edited 1 time in total. ===================================================================================================== I have a quick question. Is there anyone who have not been encountered any serious problem (error) originated from those parameters? The wannier90 manual says that these parameters are optional but I'm not quite sure this is true for all the purpose in use of wannier90 within post process way. For example, berry curvature related calculations, or spinor dependent calculations In addition, does vasp work with spin-orbit calculations with library mode of wannier90, for both V1.2 and V2.0.x ? Sincerely, HJ Kim. Infant Newbie Posts: 9 Joined: 20 Sep 2008, 16:39 Top -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: star.gif Type: image/gif Size: 362 bytes Desc: not available URL: From varadharajan.srinivasan at gmail.com Tue Apr 19 12:34:47 2016 From: varadharajan.srinivasan at gmail.com (Varadharajan Srinivasan) Date: Tue, 19 Apr 2016 16:04:47 +0530 Subject: [Wannier] Error in nnkp file writing spin_eig Message-ID: Dear all, I am trying to run a test calculation on bulk Bi with SOC through the quantum espresso interface. I generated an RRKJ NC fully relativistic pseudo potential for Bi for this purpose. After the scf and nscf runs using pw.x I ran the wannier90.x -pp to prepare the nnkp files. However, this file has the following under spinor projections which gives a problem while running pw2wannier90.x : begin spinor_projections 30 0.15974 0.86077 0.31039 0 1 1 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 *** 0.0000000 0.0000000 0.0000000 0.87315 0.94201 0.17276 0 1 1 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 52 0.0000000 0.0000000 0.0000000 0.70709 0.53088 0.46646 0 1 1 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 *** 0.0000000 0.0000000 0.0000000 As you can see, one of the variables (spin_eig) has a format error. Is this is a known problem or something wrong with my system? I attach below the win file and the espresso input files. Really appreciate any help. I have adapted the wannier90 input file from example 17 on a similar calculation on Fe. The kpoint path may not be appropriate but first I just wanted to check if the MLWF calculation is done properly. Best, Vardha. -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: bi.nscf.in Type: application/octet-stream Size: 27350 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: bi.scf.in Type: application/octet-stream Size: 738 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: bi.win Type: application/octet-stream Size: 20748 bytes Desc: not available URL: From varadharajan.srinivasan at gmail.com Tue Apr 19 21:38:19 2016 From: varadharajan.srinivasan at gmail.com (Varadharajan Srinivasan) Date: Wed, 20 Apr 2016 01:08:19 +0530 Subject: [Wannier] Error in nnkp file writing spin_eig In-Reply-To: References: Message-ID: Dear all, In continuation with my email I had forgotten to add that I am using wannier90 version 2.0.0. Thank you for your help in advance. Best, Vardha. On Tue, Apr 19, 2016 at 4:04 PM, Varadharajan Srinivasan < varadharajan.srinivasan at gmail.com> wrote: > Dear all, > > I am trying to run a test calculation on bulk Bi with SOC through the > quantum espresso interface. I generated an RRKJ NC fully relativistic > pseudo potential for Bi for this purpose. After the scf and nscf runs using > pw.x I ran the wannier90.x -pp to prepare the nnkp files. However, this > file has the following under spinor projections which gives a problem while > running pw2wannier90.x : > > begin spinor_projections > 30 > 0.15974 0.86077 0.31039 0 1 1 > 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 > 1.00 > *** 0.0000000 0.0000000 0.0000000 > 0.87315 0.94201 0.17276 0 1 1 > 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 > 1.00 > 52 0.0000000 0.0000000 0.0000000 > 0.70709 0.53088 0.46646 0 1 1 > 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 > 1.00 > *** 0.0000000 0.0000000 0.0000000 > > > > As you can see, one of the variables (spin_eig) has a format error. Is > this is a known problem or something wrong with my system? I attach below > the win file and the espresso input files. Really appreciate any help. I > have adapted the wannier90 input file from example 17 on a similar > calculation on Fe. The kpoint path may not be appropriate but first I just > wanted to check if the MLWF calculation is done properly. > > Best, > Vardha. > -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Thu Apr 21 00:47:34 2016 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Wed, 20 Apr 2016 22:47:34 +0000 Subject: [Wannier] Error in nnkp file writing spin_eig In-Reply-To: References: Message-ID: <2A09F757-C567-47FE-8BDC-DA3EF7348C82@imperial.ac.uk> Dear Vardha, I think the error occurs because you have requested random spinor projections in the .win file and the code doesn?t initialise the spin and spin quantisation axis in the spinor case with randomly chosen projections. Technically this is a bug that we should fix, but you should probably try to specify your projection functions anyway rather than setting them randomly. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Reader in Theory and Simulation of Materials Imperial College London Director, Thomas Young Centre @Imperial On 19 Apr 2016, at 11:34, Varadharajan Srinivasan > wrote: Dear all, I am trying to run a test calculation on bulk Bi with SOC through the quantum espresso interface. I generated an RRKJ NC fully relativistic pseudo potential for Bi for this purpose. After the scf and nscf runs using pw.x I ran the wannier90.x -pp to prepare the nnkp files. However, this file has the following under spinor projections which gives a problem while running pw2wannier90.x : begin spinor_projections 30 0.15974 0.86077 0.31039 0 1 1 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 *** 0.0000000 0.0000000 0.0000000 0.87315 0.94201 0.17276 0 1 1 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 52 0.0000000 0.0000000 0.0000000 0.70709 0.53088 0.46646 0 1 1 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00 *** 0.0000000 0.0000000 0.0000000 As you can see, one of the variables (spin_eig) has a format error. Is this is a known problem or something wrong with my system? I attach below the win file and the espresso input files. Really appreciate any help. I have adapted the wannier90 input file from example 17 on a similar calculation on Fe. The kpoint path may not be appropriate but first I just wanted to check if the MLWF calculation is done properly. Best, Vardha. _______________________________________________ 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 varadharajan.srinivasan at gmail.com Sat Apr 23 11:04:51 2016 From: varadharajan.srinivasan at gmail.com (Varadharajan Srinivasan) Date: Sat, 23 Apr 2016 14:34:51 +0530 Subject: [Wannier] Error in nnkp file writing spin_eig In-Reply-To: <2A09F757-C567-47FE-8BDC-DA3EF7348C82@imperial.ac.uk> References: <2A09F757-C567-47FE-8BDC-DA3EF7348C82@imperial.ac.uk> Message-ID: Dear Arash, Thanks. I will try this. Can the projection functions be simply the s, p, d orbitals or do they need to be hybrid orbitals? Best, Vardha. On Thu, Apr 21, 2016 at 4:17 AM, Mostofi, Arash wrote: > Dear Vardha, > I think the error occurs because you have requested random spinor > projections in the .win file and the code doesn?t initialise the spin and > spin quantisation axis in the spinor case with randomly chosen projections. > Technically this is a bug that we should fix, but you should probably try > to specify your projection functions anyway rather than setting them > randomly. > Best wishes, > Arash > > ? > Arash Mostofi ? www.mostofigroup.org > Reader in Theory and Simulation of Materials > Imperial College London > Director, Thomas Young Centre @Imperial > > On 19 Apr 2016, at 11:34, Varadharajan Srinivasan < > varadharajan.srinivasan at gmail.com> wrote: > > Dear all, > > I am trying to run a test calculation on bulk Bi with SOC through the > quantum espresso interface. I generated an RRKJ NC fully relativistic > pseudo potential for Bi for this purpose. After the scf and nscf runs using > pw.x I ran the wannier90.x -pp to prepare the nnkp files. However, this > file has the following under spinor projections which gives a problem while > running pw2wannier90.x : > > begin spinor_projections > 30 > 0.15974 0.86077 0.31039 0 1 1 > 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 > 1.00 > *** 0.0000000 0.0000000 0.0000000 > 0.87315 0.94201 0.17276 0 1 1 > 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 > 1.00 > 52 0.0000000 0.0000000 0.0000000 > 0.70709 0.53088 0.46646 0 1 1 > 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 > 1.00 > *** 0.0000000 0.0000000 0.0000000 > > > > As you can see, one of the variables (spin_eig) has a format error. Is > this is a known problem or something wrong with my system? I attach below > the win file and the espresso input files. Really appreciate any help. I > have adapted the wannier90 input file from example 17 on a similar > calculation on Fe. The kpoint path may not be appropriate but first I just > wanted to check if the MLWF calculation is done properly. > > Best, > Vardha. > > _______________________________________________ > 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 varadharajan.srinivasan at gmail.com Sat Apr 23 13:46:37 2016 From: varadharajan.srinivasan at gmail.com (Varadharajan Srinivasan) Date: Sat, 23 Apr 2016 17:16:37 +0530 Subject: [Wannier] Error in nnkp file writing spin_eig In-Reply-To: References: <2A09F757-C567-47FE-8BDC-DA3EF7348C82@imperial.ac.uk> Message-ID: Dear Arash, I was able to give spinor projections for up and down and have the wannier90 code as well as pw2wannier90 work for my input. Thanks a lot for your helpful suggestion. Best, Vardha. On Sat, Apr 23, 2016 at 2:34 PM, Varadharajan Srinivasan < varadharajan.srinivasan at gmail.com> wrote: > Dear Arash, > > Thanks. I will try this. Can the projection functions be simply the s, p, > d orbitals or do they need to be hybrid orbitals? > > Best, > Vardha. > > On Thu, Apr 21, 2016 at 4:17 AM, Mostofi, Arash > wrote: > >> Dear Vardha, >> I think the error occurs because you have requested random spinor >> projections in the .win file and the code doesn?t initialise the spin and >> spin quantisation axis in the spinor case with randomly chosen projections. >> Technically this is a bug that we should fix, but you should probably try >> to specify your projection functions anyway rather than setting them >> randomly. >> Best wishes, >> Arash >> >> ? >> Arash Mostofi ? www.mostofigroup.org >> Reader in Theory and Simulation of Materials >> Imperial College London >> Director, Thomas Young Centre @Imperial >> >> On 19 Apr 2016, at 11:34, Varadharajan Srinivasan < >> varadharajan.srinivasan at gmail.com> wrote: >> >> Dear all, >> >> I am trying to run a test calculation on bulk Bi with SOC through the >> quantum espresso interface. I generated an RRKJ NC fully relativistic >> pseudo potential for Bi for this purpose. After the scf and nscf runs using >> pw.x I ran the wannier90.x -pp to prepare the nnkp files. However, this >> file has the following under spinor projections which gives a problem while >> running pw2wannier90.x : >> >> begin spinor_projections >> 30 >> 0.15974 0.86077 0.31039 0 1 1 >> 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 >> 1.00 >> *** 0.0000000 0.0000000 0.0000000 >> 0.87315 0.94201 0.17276 0 1 1 >> 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 >> 1.00 >> 52 0.0000000 0.0000000 0.0000000 >> 0.70709 0.53088 0.46646 0 1 1 >> 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 >> 1.00 >> *** 0.0000000 0.0000000 0.0000000 >> >> >> >> As you can see, one of the variables (spin_eig) has a format error. Is >> this is a known problem or something wrong with my system? I attach below >> the win file and the espresso input files. Really appreciate any help. I >> have adapted the wannier90 input file from example 17 on a similar >> calculation on Fe. The kpoint path may not be appropriate but first I just >> wanted to check if the MLWF calculation is done properly. >> >> Best, >> Vardha. >> >> _______________________________________________ >> 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 dcornu at iciq.es Mon Apr 25 17:05:25 2016 From: dcornu at iciq.es (Damien Cornu) Date: Mon, 25 Apr 2016 17:05:25 +0200 Subject: [Wannier] Molecular dynamics and Wannier Message-ID: <571E3235.5000105@iciq.es> Dear all, I wish to calculate a IR spectrum from a molecular dynamics calculation using the software VASP. The "Travis" software (http://www.travis-analyzer.de/files/travis_ir_raman.pdf) allows this using Wannier centers. They do that using CP2K. Would it be possible to do the same thing using VASP and Wannier90 to determine the Wannier centers during a MD simulation? I have tried to find some information about it on Internet but I couldn't find anything, therefore I wish my question is not to far from the topic! Thank you very much for any help, Best regards, Damien Cornu, ICIQ, Tarragona, (Catalonia/Spain) From nicola.marzari at epfl.ch Mon Apr 25 17:11:45 2016 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Mon, 25 Apr 2016 17:11:45 +0200 Subject: [Wannier] Molecular dynamics and Wannier In-Reply-To: <571E3235.5000105@iciq.es> References: <571E3235.5000105@iciq.es> Message-ID: <571E33B1.9070304@epfl.ch> Dear Damien, this can certainly be done, you just need to set up the call to Wannier at every time step. Or you could use CP2K, or even look at the work of Roberto Car and Manu Sharma - they had set up the cp code withing quantum-espresso to work in a Wannier representation at every timestep (not sure if it still works). nicola On 25/04/2016 17:05, Damien Cornu wrote: > Dear all, > > I wish to calculate a IR spectrum from a molecular dynamics calculation > using the software VASP. The "Travis" software > (http://www.travis-analyzer.de/files/travis_ir_raman.pdf) allows this > using Wannier centers. They do that using CP2K. > > Would it be possible to do the same thing using VASP and Wannier90 to > determine the Wannier centers during a MD simulation? > > I have tried to find some information about it on Internet but I > couldn't find anything, therefore I wish my question is not to far from > the topic! > > Thank you very much for any help, > > Best regards, > > Damien Cornu, > > ICIQ, Tarragona, (Catalonia/Spain) > > > _______________________________________________ > 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 bishalya at gmail.com Mon Apr 25 18:27:57 2016 From: bishalya at gmail.com (Biswajit Santra) Date: Mon, 25 Apr 2016 12:27:57 -0400 Subject: [Wannier] Molecular dynamics and Wannier In-Reply-To: <571E33B1.9070304@epfl.ch> References: <571E3235.5000105@iciq.es> <571E33B1.9070304@epfl.ch> Message-ID: Dear Damien, For your information, the Wannier dynamics in CP part of the quantum-espresso still works fine. If you want to know more please contact any of the current group members of Roberto Car, in particular, myself and Hsin-Yu Ko. Best wishes, Biswajit Santra Biswajit Santra Mobile: +1-609-227-9202 Office: +1-609-258-9371 http://www.princeton.edu/~bsantra/ On Mon, Apr 25, 2016 at 11:11 AM, Nicola Marzari wrote: > > Dear Damien, > > > this can certainly be done, you just need to set up the call to > Wannier at every time step. Or you could use CP2K, or even look > at the work of Roberto Car and Manu Sharma - they had set up the > cp code withing quantum-espresso to work in a Wannier representation > at every timestep (not sure if it still works). > nicola > > > On 25/04/2016 17:05, Damien Cornu wrote: > >> Dear all, >> >> I wish to calculate a IR spectrum from a molecular dynamics calculation >> using the software VASP. The "Travis" software >> (http://www.travis-analyzer.de/files/travis_ir_raman.pdf) allows this >> using Wannier centers. They do that using CP2K. >> >> Would it be possible to do the same thing using VASP and Wannier90 to >> determine the Wannier centers during a MD simulation? >> >> I have tried to find some information about it on Internet but I >> couldn't find anything, therefore I wish my question is not to far from >> the topic! >> >> Thank you very much for any help, >> >> Best regards, >> >> Damien Cornu, >> >> ICIQ, Tarragona, (Catalonia/Spain) >> >> >> _______________________________________________ >> 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 > _______________________________________________ > 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 nicola.marzari at epfl.ch Mon Apr 25 19:10:28 2016 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Mon, 25 Apr 2016 19:10:28 +0200 Subject: [Wannier] Molecular dynamics and Wannier In-Reply-To: References: <571E3235.5000105@iciq.es> <571E33B1.9070304@epfl.ch> Message-ID: <571E4F84.50400@epfl.ch> On 25/04/2016 18:27, Biswajit Santra wrote: > Dear Damien, > > For your information, the Wannier dynamics in CP part of the > quantum-espresso still works fine. Delighted to hear! (sometimes codes have the tendency to drift away from the Born-Oppenheimer surface...) nicola -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project From protik77 at gmail.com Wed Apr 27 23:44:27 2016 From: protik77 at gmail.com (Protik Das) Date: Wed, 27 Apr 2016 21:44:27 +0000 Subject: [Wannier] Issue with wannier90 interface of vasp Message-ID: Hi everyone, I am trying to compile wannier90 interface (v2.0.1) with vasp (v5.4.1). I am compiling both vasp & wannier90 with intel MKL libraries. The compilation was successful alright. But when I try to run some calculations the vasp part of calculations goes well but the wannier90 part stops. I am trying to reproduce the process described here: http://cms.mpi.univie.ac.at/wiki/index.php/Bandstructure_of_Si_in_GW_%28VASP2WANNIER90%29 . I am getting the errors at step 3 Let me tell you what I have tried so far. First the calculation exited while "Setting up k-point neighbors" & it threw segmentation fault with signal 11. Then I followed this instruction ( http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?p=14094&sid=ff743589a8f3dece3c90d09ecd06ad33#p14094) from vasp forum & removed the optional variables from src/wannier_lib.F90 as instructed. Now I am getting an error saying " Error: dis_spheres_first_wann is larger than num_bands-num_wann+1 " in wannier90.wout . I have tried some of the examples from the examples directory of wannier90 with wannier90.x and they seem to be working fine. This issue occurs only when I am trying to use wannier90 interface with vasp. Any clue on how to solve the issue? I really appreciate your help on this. -- Protik Das, ECE Graduate Student, LATTE (http://latte.ece.ucr.edu), University of California, Riverside. -------------- next part -------------- An HTML attachment was scrubbed... URL: