From helman at tandar.cnea.gov.ar Wed Jun 1 22:34:42 2016 From: helman at tandar.cnea.gov.ar (Christian Santiago Helman) Date: Wed, 1 Jun 2016 17:34:42 -0300 Subject: [Wannier] convergence problem Message-ID: Hi ! I'm trying to obtain the wannier functions from a vasp-run and also from a wien2k-run. My first intent is to use as many wannier functions as bands, avoiding the disentangle process. Both cases (wien and vasp) the wannierization process reach a delta spread of 10^(-5) and the spread is 1521 Ang^2. Both cases I activate both, the "use_bloch_phases" and "guiding_centres" flags. I try lowering the trial_step flag, but nothing change. The system is FeMnAs in a orthorombic structure as shown in ref. Crys. Growth. Des. 13, 4279 (2013). any ideas?, suggestion? any road map to follow in these cases? I add the .win file created by vasp Thanks in advance!! #------------ # First part: generate the inputs for the wannierization process # using the DFT tool (VASP). It will produce wannier90.eig, # wannier90.amn, wannier90.mmn, and write some more data into # this file (atomic positions, lattice vectors, k points) # ---------- num_wann = 104 # set to NBANDS by VASP # exclude_bands : #Begin Projections #Fe:l=2 #Mn:l=2 #As:Random #End Projections # # WANNIERISE num_iter = 1000 # num_cg_steps = 5 # #conv_window = -1 # #conv_tol = 1.0E-10 # #conv_noise_amp = -1 # #conv_noise_num = 3 # #num_dump_cycles = 100 num_print_cycles = 100 # #write_r2mn = F # guiding_centres = T # #num_guiding_centres = 1 # #num_no_guide_iter = 0 # trial_step = 0.5 # Si no converje hay que achicar este n?mero fixed_step = 0.001 # OJO no se puede usar con el trial use_bloch_phases = T # # write_xyz=.TRUE. # write the center of the Wannier functions and the atom # positions into the file wannier90_centres.xyz #restart = wannierise begin unit_cell_cart 6.3600000 0.0000000 0.0000000 0.0000000 3.8250000 0.0000000 0.0000000 0.0000000 7.0400000 end unit_cell_cart begin atoms_cart Mn 3.3891047 0.9562500 1.2508822 Mn 0.2090557 0.9562500 2.2689905 Mn 6.2088375 2.8687500 4.7076746 Mn 3.0287991 2.8687500 5.8524437 Fe 5.4889162 2.8687500 0.3869629 Fe 2.3088824 2.8687500 3.1330466 Fe 4.0007149 0.9562500 3.9121473 Fe 0.8207207 0.9562500 6.6478703 As 4.6843995 2.8687500 2.6205986 As 4.8481463 0.9562500 6.1253609 As 1.6680677 0.9562500 4.4347644 As 1.5043553 2.8687500 0.8992580 end atoms_cart mp_grid = 12 12 12 kmesh_tol=0.00001 begin kpoints 0.0416667 0.0416667 0.0416667 0.1250000 0.0416667 0.0416667 a lot of kpoints............. end kpoints -- Lic. Christian Helman Gerencia de Investigaciones y Aplicaciones Centro At?mico Constituyentes-CNEA Av. General Paz 1499, Pdo de San Martin Pcia. Buenos Aires, Argentina Tel:++54-11-6772-7102 -------------- next part -------------- An HTML attachment was scrubbed... URL: From varadharajan.srinivasan at gmail.com Sat Jun 4 10:59:18 2016 From: varadharajan.srinivasan at gmail.com (Varadharajan Srinivasan) Date: Sat, 4 Jun 2016 14:29:18 +0530 Subject: [Wannier] pw2wannier90.x terminates after Amn calculation In-Reply-To: References: Message-ID: Dear all, I had asked this question a while ago and am still facing this error. pw2wannier90.x crashes after the Compute M step with "APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)". I would really appreciate any help. Thanks, Vardha. On Mon, Apr 4, 2016 at 1:00 AM, Varadharajan Srinivasan < varadharajan.srinivasan at gmail.com> wrote: > 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 conn.orourke at yahoo.co.uk Tue Jun 14 16:22:56 2016 From: conn.orourke at yahoo.co.uk (Conn ORourke) Date: Tue, 14 Jun 2016 14:22:56 +0000 (UTC) Subject: [Wannier] Restart in library mode with VASP References: <1918709155.5081393.1465914176807.JavaMail.yahoo.ref@mail.yahoo.com> Message-ID: <1918709155.5081393.1465914176807.JavaMail.yahoo@mail.yahoo.com> Hi All, I am attempting to restart wannier90 run, in library mode using vasp, but it doesn't seem to work. >From the manual I gather that restart = default should be the setting to get the wannierisation procedure to restart using the wannier90.chk file, but it seems to start from the beginning of the run. I have a wannier90.win file with: ?num_wann =? 1632? ! set to NBANDS by VASP ?exclude_bands : 1633-1984 write_xyz = T Write *.xyz file num_dump_cycles = 200 num_iter = 100000 gamma_only = T restart = default conv_tol = 1E-04 conv_window = 2 use_bloch_phases = T begin unit_cell_cart ??? 15.8580660??? -0.0483570??? -0.0387720 ??? -0.0485530??? 15.8487510??? -0.0334480 ??? -0.0388890??? -0.0344920??? 15.9051820 end unit_cell_cart ... And the .chk file has been written out from a previous run. Is this something to do with the code being used in library mode from VASP, and if so how to I force the restart procedure to work correctly? Many thanks, Conn -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Tue Jun 14 18:36:38 2016 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Tue, 14 Jun 2016 16:36:38 +0000 Subject: [Wannier] Restart in library mode with VASP In-Reply-To: <1918709155.5081393.1465914176807.JavaMail.yahoo@mail.yahoo.com> References: <1918709155.5081393.1465914176807.JavaMail.yahoo.ref@mail.yahoo.com> <1918709155.5081393.1465914176807.JavaMail.yahoo@mail.yahoo.com> Message-ID: Dear Conn, by looking into the source code, it seems to me that the restarting functionality is not implemented when the code is run in library mode? 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 14 Jun 2016, at 16:22, Conn ORourke > wrote: Hi All, I am attempting to restart wannier90 run, in library mode using vasp, but it doesn't seem to work. From the manual I gather that restart = default should be the setting to get the wannierisation procedure to restart using the wannier90.chk file, but it seems to start from the beginning of the run. I have a wannier90.win file with: num_wann = 1632 ! set to NBANDS by VASP exclude_bands : 1633-1984 write_xyz = T Write *.xyz file num_dump_cycles = 200 num_iter = 100000 gamma_only = T restart = default conv_tol = 1E-04 conv_window = 2 use_bloch_phases = T begin unit_cell_cart 15.8580660 -0.0483570 -0.0387720 -0.0485530 15.8487510 -0.0334480 -0.0388890 -0.0344920 15.9051820 end unit_cell_cart . . . And the .chk file has been written out from a previous run. Is this something to do with the code being used in library mode from VASP, and if so how to I force the restart procedure to work correctly? Many thanks, Conn _______________________________________________ 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 kenan.song at icn2.cat Fri Jun 17 09:50:56 2016 From: kenan.song at icn2.cat (Kenan Song) Date: Fri, 17 Jun 2016 07:50:56 +0000 Subject: [Wannier] Enquiry about the Convergence and Projection Centre Message-ID: <2062383bfde5427e842ba4b8410d8352@msm002.icn2.net> -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: band_structure.png Type: image/png Size: 48015 bytes Desc: band_structure.png URL: From kenan.song at icn2.cat Fri Jun 17 10:59:32 2016 From: kenan.song at icn2.cat (Kenan Song) Date: Fri, 17 Jun 2016 08:59:32 +0000 Subject: [Wannier] Enquiry about Convergence and Projection Centre Message-ID: <202082f66acc4f47a57abb94fc2daea1@msm002.icn2.net> Dear All, I am doing the wannierization in order to get the Hamiltonian based on wannier basis sets, which is localized on the atom. May I make some general enquiries? In my calculation, I did not set up conv_window nor conv_tol flags in the seedname.win file. After the calculation done, I found the band structure perfectly matched that gained by Quantum Espresso. I upload my results into the attachment so that you could refer to it. I checked the convergence of the spread in each iteration in the seedname.wout file and found the following information in the last iteration step. Sum of centres and spreads (105.100061,219.889174,787.360585 ) 566.02278059 1000 -0.429E+00 7.0179531852 566.0228135363 2571.04 <-- CONV O_D= 43.7907605 O_OD= 225.4234544 O_TOT= 566.0228135 <-- SPRD Delta: O_D= -0.2982138E+00 O_OD= -0.1308025E+00 O_TOT= -0.4290163E+00 <-- DLTA Regarding the convergence issue, I am not sure whether my calculation is reliable; though I got band structure perfectly match. Would anyone tell me whether I should set up conv_window and conv_tol flags in seedname.win file or not? If I should, what value people usually use for conv_tol? Thank you. My another enquiry is that should I set up guiding_centres = true in the seedname.win file if I am not sure where the exact projection centre is. I am doing non-collinear calculation (spin-orbit coupling) and I found that wannier90 code could not plot wannier functions for such calculation. Is there any way to determine the correct projection centre? On the other hand, is it possible to calculate the band structure within a certain smaller energy window (for instance -2 eV ~ 2 eV) by Quantum espresso, rather than within the whole energy span (-12 eV ~6 eV)? I apologise, if I ask something stupid. Any help will be appreciated. Kind regards, Kenan Song -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: band_structure.png Type: image/png Size: 48015 bytes Desc: band_structure.png URL: From altafqau1 at gmail.com Sat Jun 18 07:21:01 2016 From: altafqau1 at gmail.com (Altaf Ur Rahman) Date: Sat, 18 Jun 2016 05:21:01 +0000 Subject: [Wannier] Wannier Digest, Vol 101, Issue 5 In-Reply-To: References: Message-ID: Dear All I am new user to wannier using Quantum espresso 5.3.0. I tried "example16-withqe" given in the wannier90, I do the step wise calculation given in the manual but it gives me the error message in step 4 i.e "*pw2wannier90.x pw2wan.out* " "Error in routine pw2wannier90 (64): Wrong number of k-points" I check my wannier90 it is successfully installed. Pleas help me in that step So many many thanks in advance Best Regards Altaf Ur Rahman PhD Student Computational Condensed Matter Physics Quiad-i-Azam University Islamabad, Pakistan On Fri, Jun 17, 2016 at 8:59 AM, wrote: > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request at quantum-espresso.org > > You can reach the person managing the list at > wannier-owner at quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Wannier digest..." > > > Today's Topics: > > 1. Enquiry about Convergence and Projection Centre (Kenan Song) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 17 Jun 2016 08:59:32 +0000 > From: Kenan Song > To: "wannier at quantum-espresso.org" > Subject: [Wannier] Enquiry about Convergence and Projection Centre > Message-ID: <202082f66acc4f47a57abb94fc2daea1 at msm002.icn2.net> > Content-Type: text/plain; charset="us-ascii" > > Dear All, > > I am doing the wannierization in order to get the Hamiltonian based on > wannier basis sets, which is localized on the atom. May I make some general > enquiries? > > In my calculation, I did not set up conv_window nor conv_tol flags in the > seedname.win file. After the calculation done, I found the band structure > perfectly matched that gained by Quantum Espresso. I upload my results into > the attachment so that you could refer to it. I checked the convergence of > the spread in each iteration in the seedname.wout file and found the > following information in the last iteration step. > > Sum of centres and spreads (105.100061,219.889174,787.360585 ) > 566.02278059 > > 1000 -0.429E+00 7.0179531852 566.0228135363 2571.04 <-- > CONV > O_D= 43.7907605 O_OD= 225.4234544 O_TOT= 566.0228135 > <-- SPRD > Delta: O_D= -0.2982138E+00 O_OD= -0.1308025E+00 O_TOT= -0.4290163E+00 <-- > DLTA > > Regarding the convergence issue, I am not sure whether my calculation is > reliable; though I got band structure perfectly match. Would anyone tell me > whether I should set up conv_window and conv_tol flags in seedname.win file > or not? If I should, what value people usually use for conv_tol? Thank you. > > My another enquiry is that should I set up guiding_centres = true in the > seedname.win file if I am not sure where the exact projection centre is. I > am doing non-collinear calculation (spin-orbit coupling) and I found that > wannier90 code could not plot wannier functions for such calculation. Is > there any way to determine the correct projection centre? > > On the other hand, is it possible to calculate the band structure within a > certain smaller energy window (for instance -2 eV ~ 2 eV) by Quantum > espresso, rather than within the whole energy span (-12 eV ~6 eV)? I > apologise, if I ask something stupid. > > Any help will be appreciated. > > Kind regards, > > Kenan Song > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://mailman.qe-forge.org/pipermail/wannier/attachments/20160617/fdd7b24a/attachment.html > > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: band_structure.png > Type: image/png > Size: 48015 bytes > Desc: band_structure.png > URL: < > http://mailman.qe-forge.org/pipermail/wannier/attachments/20160617/fdd7b24a/attachment.png > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > ------------------------------ > > End of Wannier Digest, Vol 101, Issue 5 > *************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: From ditapuspitasari72 at gmail.com Wed Jun 22 10:24:57 2016 From: ditapuspitasari72 at gmail.com (Dita Puspita) Date: Wed, 22 Jun 2016 17:24:57 +0900 Subject: [Wannier] exclude_band Message-ID: Dear All, I am calculating fermi surface by using VASP and wannier. I have a question about: How can we define the exclude_band and num_band? Actually, I have succeeded to create .bsxf file for xcrysden to plot the fermi surface. >From VASP, they gave me the num_wann = 360. And then, I define: num_wann = 8 num_band = 8 exclude_band = 1-219 228-360 it worked. But then, I used my new VASP version to recalculate this system. They give me num_wann = 288. My problem is, I totally forgot how I define num_wann, num_band, and exclude_band. It is my stupid mistake, but I could not figure it out. I tried running the exclude_band = 1-219 228-288 but it is still running without "any meaning" for me at this moment. Thank you very much for all your cooperation. *Dita Puspita Sari* Advanced Meson Science Laboratory RIKEN -------------- next part -------------- An HTML attachment was scrubbed... URL: From ditapuspitasari72 at gmail.com Wed Jun 22 16:34:27 2016 From: ditapuspitasari72 at gmail.com (Dita Puspita) Date: Wed, 22 Jun 2016 23:34:27 +0900 Subject: [Wannier] cannot create bsxf file Message-ID: Dear All, I am calculating Fermi Surface by using wannier. I have difficulties to create bsxf file as a last step to plot the fermi surface. I got this message: Wannier90: Execution started on 22Jun2016 at 23:25:53 Found a mismatch in wannier.eig Wanted band : 1 found band : 9 Wanted kpoint: 2 found kpoint: 1 A common cause of this error is using the wrong number of bands. Check your input files. If your pseudopotentials have shallow core states remember to account for these electrons. Exiting....... param_read: mismatch in wannier.eig I don't know how to figure it out what is the reference should I refer. I really appreciate any suggestion. Thank you. Regards, *Dita Puspita Sari* Advanced Meson Science Laboratory RIKEN -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Mon Jun 27 09:07:21 2016 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Mon, 27 Jun 2016 09:07:21 +0200 Subject: [Wannier] Wannier Digest, Vol 101, Issue 5 References: Message-ID: Dear Altaf, Did you run the nscf after the scf and before the pw2wannier (and nothing else in between except for Wannier90.x -pp)? If you go in the output file of the nscf how many kpoints are used? If they are not the expected number, could you post the output if the nscf? Best, Giovanni -------- Messaggio originale -------- Da:Altaf Ur Rahman Inviato:Sat, 18 Jun 2016 07:21:01 +0200 A:wannier at quantum-espresso.org,wannier-owner at quantum-espresso.org Oggetto:Re: [Wannier] Wannier Digest, Vol 101, Issue 5 >_______________________________________________ >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 Mon Jun 27 09:59:34 2016 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Mon, 27 Jun 2016 09:59:34 +0200 Subject: [Wannier] {Virus?} Re: Wannier Digest, Vol 101, Issue 5 In-Reply-To: References: Message-ID: <5770DCE6.7070209@epfl.ch> Dear Altaf, You are actually not running the example16 but a different system... Anyway, as the error says: the direct lattice you are using in QE and in Wannier90 are different. E.g., celldm(1) is 6.009300 bohr in angstrom and 3.1800000000 in Wannier90. These two values, after conversion, are similar but not identical. You need to put exactly the same value, with at least 7-8 digits precision (or use input units in bohr in Wannier90 as explained in the manual, if you don't want to convert units by hand). Best, Giovanni On 06/27/2016 09:33 AM, Altaf Ur Rahman wrote: > Dear Sir , so many many thanks. I check kpoints there was a problem. > Sir i correct it so problem solved and now there is another problem in > step 4. *pw2wannier90.x pw2wan.out* > *Error in routine pw2wannier90 (4): > Direct lattice mismatch* > Sir I am very thankful to your respons Sir just check the input file > where is error > Best Regards > Altaf Ur Rahman > PhD Student > Computational Condensed Matter Physics > Quiad-i-Azam University Islamabad, > Pakistan > > On Mon, Jun 27, 2016 at 7:07 AM, Giovanni Pizzi > > wrote: > > Dear Altaf, > > Did you run the nscf after the scf and before the pw2wannier (and > nothing else in between except for Wannier90.x -pp)? > > If you go in the output file of the nscf how many kpoints are > used? If they are not the expected number, could you post the > output if the nscf? > > Best, > Giovanni > > > -------- Messaggio originale -------- > Da:Altaf Ur Rahman > Inviato:Sat, 18 Jun 2016 07:21:01 +0200 > A:wannier at quantum-espresso.org > ,wannier-owner at quantum-espresso.org > > Oggetto:Re: [Wannier] Wannier Digest, Vol 101, Issue 5 > > Dear All > I am new user to wannier using Quantum espresso 5.3.0. I tried > "example16-withqe" given in the wannier90, I do the step wise > calculation given in the manual but it gives me the error message > in step 4 i.e "*pw2wannier90.x pw2wan.out* " > "Error in routine pw2wannier90 (64): > Wrong number of k-points" > > I check my wannier90 it is successfully installed. Pleas help me > in that step > > So many many thanks in advance > > Best Regards > Altaf Ur Rahman > PhD Student > Computational Condensed Matter Physics > Quiad-i-Azam University Islamabad, > Pakistan > > On Fri, Jun 17, 2016 at 8:59 AM, > > wrote: > > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request at quantum-espresso.org > > > You can reach the person managing the list at > wannier-owner at quantum-espresso.org > > > When replying, please edit your Subject line so it is more > specific > than "Re: Contents of Wannier digest..." > > > Today's Topics: > > 1. Enquiry about Convergence and Projection Centre (Kenan Song) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 17 Jun 2016 08:59:32 +0000 > From: Kenan Song > > To: "wannier at quantum-espresso.org > " > > > Subject: [Wannier] Enquiry about Convergence and Projection Centre > Message-ID: <202082f66acc4f47a57abb94fc2daea1 at msm002.icn2.net > > > Content-Type: text/plain; charset="us-ascii" > > Dear All, > > I am doing the wannierization in order to get the Hamiltonian > based on wannier basis sets, which is localized on the atom. > May I make some general enquiries? > > In my calculation, I did not set up conv_window nor conv_tol > flags in the seedname.win file. After the calculation done, I > found the band structure perfectly matched that gained by > Quantum Espresso. I upload my results into the attachment so > that you could refer to it. I checked the convergence of the > spread in each iteration in the seedname.wout file and found > the following information in the last iteration step. > > Sum of centres and spreads (105.100061,219.889174,787.360585 ) > 566.02278059 > > 1000 -0.429E+00 7.0179531852 566.0228135363 > 2571.04 <-- CONV > O_D= 43.7907605 O_OD= 225.4234544 > O_TOT= 566.0228135 <-- SPRD > Delta: O_D= -0.2982138E+00 O_OD= -0.1308025E+00 O_TOT= > -0.4290163E+00 <-- DLTA > > Regarding the convergence issue, I am not sure whether my > calculation is reliable; though I got band structure perfectly > match. Would anyone tell me whether I should set up > conv_window and conv_tol flags in seedname.win file or not? If > I should, what value people usually use for conv_tol? Thank you. > > My another enquiry is that should I set up guiding_centres = > true in the seedname.win file if I am not sure where the exact > projection centre is. I am doing non-collinear calculation > (spin-orbit coupling) and I found that wannier90 code could > not plot wannier functions for such calculation. Is there any > way to determine the correct projection centre? > > On the other hand, is it possible to calculate the band > structure within a certain smaller energy window (for instance > -2 eV ~ 2 eV) by Quantum espresso, rather than within the > whole energy span (-12 eV ~6 eV)? I apologise, if I ask > something stupid. > > Any help will be appreciated. > > Kind regards, > > Kenan Song > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: band_structure.png > Type: image/png > Size: 48015 bytes > Desc: band_structure.png > URL: > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > ------------------------------ > > End of Wannier Digest, Vol 101, Issue 5 > *************************************** > > > -- Giovanni Pizzi EPFL STI IMX THEOS MED2 1326 Station 9 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From cpashartis at gmail.com Mon Jun 27 19:13:46 2016 From: cpashartis at gmail.com (Christopher Pashartis) Date: Mon, 27 Jun 2016 13:13:46 -0400 Subject: [Wannier] Fwd: Extracting tight binding Parameters In-Reply-To: References: Message-ID: Hello, I'm new to using wannier90 and I am trying to extract tight binding parameters for use in my code. Unfortunately, I cannot seem to reproduce the correct tight binding result that I get from my DFT code (not QE). If someone can verify, point me to a proper example, or correct me it would be greatly appreciated. I've reduced my Hamiltonian to nearest neighbour interactions only, therefore, since I am using a zinc blende structure these are the corresponding matrix elements I am interested in: 0 0 0 1 1 -4.324417 -0.000000 0 0 0 2 1 0.000002 -0.000000 0 0 0 3 1 -0.000000 0.000000 0 0 0 4 1 -0.000001 0.000000 0 0 0 5 1 -1.472555 0.000000 0 0 0 6 1 -1.157538 0.000000 0 0 0 7 1 1.157536 -0.000000 0 0 0 8 1 1.157537 -0.000000 0 0 0 1 2 0.000002 0.000000 0 0 0 2 2 2.843276 -0.000000 0 0 0 3 2 0.000000 -0.000000 0 0 0 4 2 0.000000 0.000000 0 0 0 5 2 1.067338 0.000000 0 0 0 6 2 0.180666 0.000000 0 0 0 7 2 -1.181808 -0.000000 0 0 0 8 2 -1.181808 -0.000000 0 0 0 1 3 -0.000000 -0.000000 0 0 0 2 3 0.000000 0.000000 0 0 0 3 3 2.843276 -0.000000 0 0 0 4 3 0.000000 -0.000000 0 0 0 5 3 -1.067337 -0.000000 0 0 0 6 3 -1.181809 -0.000000 0 0 0 7 3 0.180665 0.000000 0 0 0 8 3 1.181808 0.000000 0 0 0 1 4 -0.000001 -0.000000 0 0 0 2 4 0.000000 -0.000000 0 0 0 3 4 0.000000 0.000000 0 0 0 4 4 2.843276 -0.000000 0 0 0 5 4 -1.067337 -0.000000 0 0 0 6 4 -1.181809 -0.000000 0 0 0 7 4 1.181808 0.000000 0 0 0 8 4 0.180665 0.000000 0 0 0 1 5 -1.472555 -0.000000 0 0 0 2 5 1.067338 -0.000000 0 0 0 3 5 -1.067337 0.000000 0 0 0 4 5 -1.067337 0.000000 0 0 0 5 5 -8.772213 0.000000 0 0 0 6 5 -0.000003 0.000000 0 0 0 7 5 -0.000003 -0.000000 0 0 0 8 5 -0.000003 -0.000000 0 0 0 1 6 -1.157538 -0.000000 0 0 0 2 6 0.180666 -0.000000 0 0 0 3 6 -1.181809 0.000000 0 0 0 4 6 -1.181809 0.000000 0 0 0 5 6 -0.000003 -0.000000 0 0 0 6 6 0.872588 0.000000 0 0 0 7 6 0.000000 0.000000 0 0 0 8 6 0.000000 -0.000000 0 0 0 1 7 1.157536 0.000000 0 0 0 2 7 -1.181808 0.000000 0 0 0 3 7 0.180665 -0.000000 0 0 0 4 7 1.181808 -0.000000 0 0 0 5 7 -0.000003 0.000000 0 0 0 6 7 0.000000 -0.000000 0 0 0 7 7 0.872588 0.000000 0 0 0 8 7 -0.000000 0.000000 0 0 0 1 8 1.157537 0.000000 0 0 0 2 8 -1.181808 0.000000 0 0 0 3 8 1.181808 -0.000000 0 0 0 4 8 0.180665 -0.000000 0 0 0 5 8 -0.000003 0.000000 0 0 0 6 8 0.000000 0.000000 0 0 0 7 8 -0.000000 -0.000000 0 0 0 8 8 0.872588 0.000000 >From my interpretation, the corresponding LCAO parameters would be: E_sa E_sc E_pa E_pc ssSigma sapcSigma scpaSigma ppSigma ppPi -8.77210 -4.32453 0.87263 2.84323 -1.47257 1.06736 1.15752 0.18067 1.1818 Where c corresponds to the cation (in this case it should be the 1-4 functions) and a is the anion (5-8 functions). With regards to my parameters above, does Wannier90 already build in symmetry operations? For example at (2,8) vs (3,8) these should be the same value (+ or - not both) unless I'm misinterpreting what this file truly presents, so which should it be? Any help would be greatly appreciated! Christopher Pashartis Masters Candidate McMaster University -------------- next part -------------- An HTML attachment was scrubbed... URL: From jesse.vaitkus at rmit.edu.au Tue Jun 28 09:15:38 2016 From: jesse.vaitkus at rmit.edu.au (Jesse Vaitkus) Date: Tue, 28 Jun 2016 17:15:38 +1000 Subject: [Wannier] Fwd: Extracting tight binding Parameters In-Reply-To: References: Message-ID: Hello Christopher, a few things. Firstly, did you check that before truncating your interactions whether the band structure was reconstructed? This is a very important first step, if these are not recreated then you have bigger problems. Secondly, you have not reported the average spread of the WFs which is the metric used to work out how localised they are, if it exceeds the nearest neighbour distance then you likely need next nearest neighbour. Thirdly, you have not shown us which bands you wish to disentangle, if they're entangled you might need to finesse your frozen window. Fourthly, 2,8 and 3,8 don't necessarily need to be the same; 2,8 and 8,2 and 3,8 and 8,3 need to be hermitian conjugates of each other and no, w90 does not impose symmetry, something that I would so absolutely love. Lastly, unfortunately the way in which w90 orders your wannier functions need not be how you want them ordered so what you call anion and cation might not be so (just check their output positions and then you'll know, assuming that you haven't already done this and I'm out of line). An 'easy way' to enforce your own personal ordering is to start a new run using the positions of the converged WFs you should be able to tell which atoms these correspond to and then use a strong guiding centre constraint. I hope my list has helped you. Best of luck. Cheers, Jesse Vaitkus On 28 June 2016 at 03:13, Christopher Pashartis wrote: > Hello, > > I'm new to using wannier90 and I am trying to extract tight binding > parameters for use in my code. Unfortunately, I cannot seem to reproduce > the correct tight binding result that I get from my DFT code (not QE). If > someone can verify, point me to a proper example, or correct me it would be > greatly appreciated. > > I've reduced my Hamiltonian to nearest neighbour interactions only, > therefore, since I am using a zinc blende structure these are the > corresponding matrix elements I am interested in: > > 0 0 0 1 1 -4.324417 -0.000000 > 0 0 0 2 1 0.000002 -0.000000 > 0 0 0 3 1 -0.000000 0.000000 > 0 0 0 4 1 -0.000001 0.000000 > 0 0 0 5 1 -1.472555 0.000000 > 0 0 0 6 1 -1.157538 0.000000 > 0 0 0 7 1 1.157536 -0.000000 > 0 0 0 8 1 1.157537 -0.000000 > 0 0 0 1 2 0.000002 0.000000 > 0 0 0 2 2 2.843276 -0.000000 > 0 0 0 3 2 0.000000 -0.000000 > 0 0 0 4 2 0.000000 0.000000 > 0 0 0 5 2 1.067338 0.000000 > 0 0 0 6 2 0.180666 0.000000 > 0 0 0 7 2 -1.181808 -0.000000 > 0 0 0 8 2 -1.181808 -0.000000 > 0 0 0 1 3 -0.000000 -0.000000 > 0 0 0 2 3 0.000000 0.000000 > 0 0 0 3 3 2.843276 -0.000000 > 0 0 0 4 3 0.000000 -0.000000 > 0 0 0 5 3 -1.067337 -0.000000 > 0 0 0 6 3 -1.181809 -0.000000 > 0 0 0 7 3 0.180665 0.000000 > 0 0 0 8 3 1.181808 0.000000 > 0 0 0 1 4 -0.000001 -0.000000 > 0 0 0 2 4 0.000000 -0.000000 > 0 0 0 3 4 0.000000 0.000000 > 0 0 0 4 4 2.843276 -0.000000 > 0 0 0 5 4 -1.067337 -0.000000 > 0 0 0 6 4 -1.181809 -0.000000 > 0 0 0 7 4 1.181808 0.000000 > 0 0 0 8 4 0.180665 0.000000 > 0 0 0 1 5 -1.472555 -0.000000 > 0 0 0 2 5 1.067338 -0.000000 > 0 0 0 3 5 -1.067337 0.000000 > 0 0 0 4 5 -1.067337 0.000000 > 0 0 0 5 5 -8.772213 0.000000 > 0 0 0 6 5 -0.000003 0.000000 > 0 0 0 7 5 -0.000003 -0.000000 > 0 0 0 8 5 -0.000003 -0.000000 > 0 0 0 1 6 -1.157538 -0.000000 > 0 0 0 2 6 0.180666 -0.000000 > 0 0 0 3 6 -1.181809 0.000000 > 0 0 0 4 6 -1.181809 0.000000 > 0 0 0 5 6 -0.000003 -0.000000 > 0 0 0 6 6 0.872588 0.000000 > 0 0 0 7 6 0.000000 0.000000 > 0 0 0 8 6 0.000000 -0.000000 > 0 0 0 1 7 1.157536 0.000000 > 0 0 0 2 7 -1.181808 0.000000 > 0 0 0 3 7 0.180665 -0.000000 > 0 0 0 4 7 1.181808 -0.000000 > 0 0 0 5 7 -0.000003 0.000000 > 0 0 0 6 7 0.000000 -0.000000 > 0 0 0 7 7 0.872588 0.000000 > 0 0 0 8 7 -0.000000 0.000000 > 0 0 0 1 8 1.157537 0.000000 > 0 0 0 2 8 -1.181808 0.000000 > 0 0 0 3 8 1.181808 -0.000000 > 0 0 0 4 8 0.180665 -0.000000 > 0 0 0 5 8 -0.000003 0.000000 > 0 0 0 6 8 0.000000 0.000000 > 0 0 0 7 8 -0.000000 -0.000000 > 0 0 0 8 8 0.872588 0.000000 > > From my interpretation, the corresponding LCAO parameters would be: > E_sa E_sc E_pa E_pc ssSigma sapcSigma scpaSigma ppSigma ppPi > -8.77210 -4.32453 0.87263 2.84323 -1.47257 1.06736 1.15752 0.18067 1.1818 > > Where c corresponds to the cation (in this case it should be the 1-4 > functions) and a is the anion (5-8 functions). > > With regards to my parameters above, does Wannier90 already build in > symmetry operations? For example at (2,8) vs (3,8) these should be the same > value (+ or - not both) unless I'm misinterpreting what this file truly > presents, so which should it be? > > Any help would be greatly appreciated! > > Christopher Pashartis > Masters Candidate > McMaster University > > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > -- ???????????????????????????????? Mr. Jesse Vaitkus MAIP BAppSc(Phys) Hons, BAppSc(Nano) PhD candidate Room 14.6.02 Chemical and Quantum Physics School of Applied Sciences RMIT University Victoria 3001 Australia jesse.vaitkus at rmit.edu.au ???????????????????????????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: From james.cumby at ed.ac.uk Tue Jun 28 11:05:12 2016 From: james.cumby at ed.ac.uk (CUMBY James) Date: Tue, 28 Jun 2016 09:05:12 +0000 Subject: [Wannier] CASTEP Interface Message-ID: Dear All, Does an interface exist for using Wannier90 with CASTEP? Regards, James Cumby Centre for Science at Extreme Conditions, University of Edinburgh -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: not available URL: From cpashartis at gmail.com Tue Jun 28 16:36:52 2016 From: cpashartis at gmail.com (Christopher Pashartis) Date: Tue, 28 Jun 2016 10:36:52 -0400 Subject: [Wannier] Fwd: Extracting tight binding Parameters In-Reply-To: References: Message-ID: Hi Jesse, On Tue, Jun 28, 2016 at 3:15 AM, Jesse Vaitkus wrote: > Hello Christopher, > > a few things. Firstly, did you check that before truncating your > interactions whether the band structure was reconstructed? This is a very > important first step, if these are not recreated then you have bigger > problems. > *The band structure before truncating the interactions was very close to the DFT calculation, I'm simply using nearest neighbour interactions right now so I can attempt to reproduce (as a first step) the band structure generated by the wannier90 hamiltonian. I want to be sure I extract the parameters (which judging by your response there seems to be no issue?) right as well as my code works.* Secondly, you have not reported the average spread of the WFs which is the > metric used to work out how localised they are, if it exceeds the nearest > neighbour distance then you likely need next nearest neighbour. > *Understanding what you are saying: to make my band structure as accurate as possible what you are saying is that I should at least include the spread of the WFs, that makes sense. I'll keep that in mind when reproducing my full result. I would tell you what they are, but my computing cluster is currently undergoing maintenance.* Thirdly, you have not shown us which bands you wish to disentangle, if > they're entangled you might need to finesse your frozen window. > > Fourthly, 2,8 and 3,8 don't necessarily need to be the same; 2,8 and 8,2 > and 3,8 and 8,3 need to be hermitian conjugates of each other and no, w90 > does not impose symmetry, something that I would so absolutely love. > *With regards to the 2,8 and 3,8 , how do I then know if the tight binding factor is negative or positive?* > Lastly, unfortunately the way in which w90 orders your wannier functions > need not be how you want them ordered so what you call anion and cation > might not be so (just check their output positions and then you'll know, > assuming that you haven't already done this and I'm out of line). > *I did check this yes, but I will now remember it for sure :)* > An 'easy way' to enforce your own personal ordering is to start a new run > using the positions of the converged WFs you should be able to tell which > atoms these correspond to and then use a strong guiding centre constraint. > > I hope my list has helped you. Best of luck. > > Cheers, > Jesse Vaitkus > *Thank you for the kind response, and thank you additionally for covering many of these topics for a new user.* *Christopher Pashartis* > > On 28 June 2016 at 03:13, Christopher Pashartis > wrote: > >> Hello, >> >> I'm new to using wannier90 and I am trying to extract tight binding >> parameters for use in my code. Unfortunately, I cannot seem to reproduce >> the correct tight binding result that I get from my DFT code (not QE). If >> someone can verify, point me to a proper example, or correct me it would be >> greatly appreciated. >> >> I've reduced my Hamiltonian to nearest neighbour interactions only, >> therefore, since I am using a zinc blende structure these are the >> corresponding matrix elements I am interested in: >> >> 0 0 0 1 1 -4.324417 -0.000000 >> 0 0 0 2 1 0.000002 -0.000000 >> 0 0 0 3 1 -0.000000 0.000000 >> 0 0 0 4 1 -0.000001 0.000000 >> 0 0 0 5 1 -1.472555 0.000000 >> 0 0 0 6 1 -1.157538 0.000000 >> 0 0 0 7 1 1.157536 -0.000000 >> 0 0 0 8 1 1.157537 -0.000000 >> 0 0 0 1 2 0.000002 0.000000 >> 0 0 0 2 2 2.843276 -0.000000 >> 0 0 0 3 2 0.000000 -0.000000 >> 0 0 0 4 2 0.000000 0.000000 >> 0 0 0 5 2 1.067338 0.000000 >> 0 0 0 6 2 0.180666 0.000000 >> 0 0 0 7 2 -1.181808 -0.000000 >> 0 0 0 8 2 -1.181808 -0.000000 >> 0 0 0 1 3 -0.000000 -0.000000 >> 0 0 0 2 3 0.000000 0.000000 >> 0 0 0 3 3 2.843276 -0.000000 >> 0 0 0 4 3 0.000000 -0.000000 >> 0 0 0 5 3 -1.067337 -0.000000 >> 0 0 0 6 3 -1.181809 -0.000000 >> 0 0 0 7 3 0.180665 0.000000 >> 0 0 0 8 3 1.181808 0.000000 >> 0 0 0 1 4 -0.000001 -0.000000 >> 0 0 0 2 4 0.000000 -0.000000 >> 0 0 0 3 4 0.000000 0.000000 >> 0 0 0 4 4 2.843276 -0.000000 >> 0 0 0 5 4 -1.067337 -0.000000 >> 0 0 0 6 4 -1.181809 -0.000000 >> 0 0 0 7 4 1.181808 0.000000 >> 0 0 0 8 4 0.180665 0.000000 >> 0 0 0 1 5 -1.472555 -0.000000 >> 0 0 0 2 5 1.067338 -0.000000 >> 0 0 0 3 5 -1.067337 0.000000 >> 0 0 0 4 5 -1.067337 0.000000 >> 0 0 0 5 5 -8.772213 0.000000 >> 0 0 0 6 5 -0.000003 0.000000 >> 0 0 0 7 5 -0.000003 -0.000000 >> 0 0 0 8 5 -0.000003 -0.000000 >> 0 0 0 1 6 -1.157538 -0.000000 >> 0 0 0 2 6 0.180666 -0.000000 >> 0 0 0 3 6 -1.181809 0.000000 >> 0 0 0 4 6 -1.181809 0.000000 >> 0 0 0 5 6 -0.000003 -0.000000 >> 0 0 0 6 6 0.872588 0.000000 >> 0 0 0 7 6 0.000000 0.000000 >> 0 0 0 8 6 0.000000 -0.000000 >> 0 0 0 1 7 1.157536 0.000000 >> 0 0 0 2 7 -1.181808 0.000000 >> 0 0 0 3 7 0.180665 -0.000000 >> 0 0 0 4 7 1.181808 -0.000000 >> 0 0 0 5 7 -0.000003 0.000000 >> 0 0 0 6 7 0.000000 -0.000000 >> 0 0 0 7 7 0.872588 0.000000 >> 0 0 0 8 7 -0.000000 0.000000 >> 0 0 0 1 8 1.157537 0.000000 >> 0 0 0 2 8 -1.181808 0.000000 >> 0 0 0 3 8 1.181808 -0.000000 >> 0 0 0 4 8 0.180665 -0.000000 >> 0 0 0 5 8 -0.000003 0.000000 >> 0 0 0 6 8 0.000000 0.000000 >> 0 0 0 7 8 -0.000000 -0.000000 >> 0 0 0 8 8 0.872588 0.000000 >> >> From my interpretation, the corresponding LCAO parameters would be: >> E_sa E_sc E_pa E_pc ssSigma sapcSigma scpaSigma ppSigma ppPi >> -8.77210 -4.32453 0.87263 2.84323 -1.47257 1.06736 1.15752 0.18067 1.1818 >> >> Where c corresponds to the cation (in this case it should be the 1-4 >> functions) and a is the anion (5-8 functions). >> >> With regards to my parameters above, does Wannier90 already build in >> symmetry operations? For example at (2,8) vs (3,8) these should be the same >> value (+ or - not both) unless I'm misinterpreting what this file truly >> presents, so which should it be? >> >> Any help would be greatly appreciated! >> >> Christopher Pashartis >> Masters Candidate >> McMaster University >> >> >> >> >> >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier >> >> > > > -- > > ???????????????????????????????? > Mr. Jesse Vaitkus MAIP > BAppSc(Phys) Hons, BAppSc(Nano) > > PhD candidate > Room 14.6.02 > > Chemical and Quantum Physics > School of Applied Sciences > RMIT University > Victoria 3001 > Australia > > jesse.vaitkus at rmit.edu.au > ???????????????????????????????? > -------------- next part -------------- An HTML attachment was scrubbed... URL: