From a3almuta at uwaterloo.ca Sat Mar 4 03:09:39 2017 From: a3almuta at uwaterloo.ca (a3almuta at uwaterloo.ca) Date: Fri, 03 Mar 2017 21:09:39 -0500 Subject: [Wannier] Issues with pw2wannier90 In-Reply-To: <20170228164439.6374592ier95fnt3@www.nexusmail.uwaterloo.ca> References: <20170227104658.47195ifqb9947qia@www.nexusmail.uwaterloo.ca> <7B631C91-817B-4580-9745-288AE9755245@epfl.ch> <20170228162659.99976jmi8jcu6tyb@www.nexusmail.uwaterloo.ca> <20170228164439.6374592ier95fnt3@www.nexusmail.uwaterloo.ca> Message-ID: <20170303210939.18965pu3g2hmi1gj@www.nexusmail.uwaterloo.ca> So with the QE6.1, I fixed the memory issue, however, the dmn calculation still gives this error: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine gather_grid (1): do not use in serial execution %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% which is clearly from scatter_mod tool. and It is triggered by the command on line 1705 in pw2wannier90: CALL gather_grid(dffts, psic, temppsic_all) not sure how to fix this problem. May you please help me. thank you again and sorry for the inconvenience. AbdulAziz AlMutairi Quoting a3almuta at uwaterloo.ca: > pw.x works fine and everything before I changed to wannier90 (2.1.0) > was fine. > > sorry for the inconvenience > > Quoting Giovanni Pizzi : > >> Does pw.x work without problems? >> >> I would check a few things: >> 1. That the code is not requiring too much memory >> 2. >> http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node21.html#SECTION00060090000000000000 and in particular try to recompile with the suggestions of sec 5.0.0.9 and possibly of other sections to see if the error happens e.g. also with >> -O0 >> 3. Check also if you are properly linking the libraries (lapack, >> bias) - e.g. if you have an issue similar to 2.7.6.1 here >> http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/node14.html (I would suggest that you try at least another set of libraries, e.g. the internal ones with QE and the ones provided by Mac on the Accelerate >> framework). >> >> If the error is instead reproducible, doesn?t depend on memory and >> independent of the libraries, you can try to debug the code to see >> in which point the code crashes, and we can further investigate if >> there is a bug. >> >> Let us know the results of what you discover >> >> Thanks, >> Giovanni >> >> >> On 28 Feb 2017, at 22:26, >> a3almuta at uwaterloo.ca wrote: >> >> Quantum espresso 6.0. >> >> thanks, >> >> Quoting Giovanni Pizzi >> >: >> >> Hi, >> Which version of Quantum Espresso are you using? >> >> 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 27 Feb 2017, at 16:46, >> a3almuta at uwaterloo.ca wrote: >> >> Hello wannier90 developers and users >> >> First thanks for the recent update to Wannier90 and introducing the >> symmetry adoptive feature. However, since I have updated my >> Wannier90 (including updating the pw2wannier90.x in my QE). I have >> been having an issue with the software. To try the new version I >> tried to do the MoS2 wannierization again this time with the >> symmetry adaptive option on. This is the input file to the >> pw2wannier90: >> >> &inputpp >> outdir='./' >> prefix='MoS2', >> seedname = 'MoS2' >> write_unk = .true. >> reduce_unk = .true. >> write_amn = .true. >> write_mmn = .true. >> write_unkg = .false. >> write_dmn = .true. >> / >> >> While it was working before the update, now I am getting this error: >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine pw2wannier90 (1): >> reading inputpp namelist >> STOP 1 >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> so I decided to test the software with the examples provided. I >> chose the example21 with As_sp. When I ran the pw2wannier90, I got >> this error during computing DMN: >> >> >> >> ---------------- >> *** Compute DMN >> ---------------- >> >> Number of symmetry operators = 24 >> 1-th symmetry operators is >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> >> . >> . >> . >> >> DMN(d_matrix_wann): nir = 10 >> 1 2 3 4 5 6 7 8 >> 9 10 >> DMN(d_matrix_wann) calculated >> >> >> DMN(d_matrix_band): nir = 10 >> 1 >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine gather_grid (1): >> do not use in serial execution >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> stopping ... >> STOP 1 >> >> >> so I decided to comment the dmn calculation but I got another error >> when computing A: >> >> --------------- >> *** Compute A >> --------------- >> >> AMN: iknum = 64 >> 1 >> Program received signal SIGSEGV: Segmentation fault - invalid >> memory reference. >> >> Backtrace for this error: >> #0 0x100f9aa69 >> #1 0x100f99e35 >> #2 0x7fff92aa6529 >> #3 0x7fff95a89b06 >> #4 0x10096d4f6 >> #5 0x10096dd6f >> #6 0x10098478d >> #7 0x100cb841e >> >> >> I tried the Cu example but I still got the same two errors. >> >> I am running it on macbook pro machine (v.10.6) >> >> May you please help me fixing this issues, mainly the MoS2 one. >> >> thanks, >> >> AbdulAziz AlMutairi >> The University of Waterloo >> >> >> >> >> >> _______________________________________________ >> 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 > From n.atrak at iasbs.ac.ir Thu Mar 9 08:39:21 2017 From: n.atrak at iasbs.ac.ir (Narges Atrak) Date: Thu, 9 Mar 2017 11:09:21 +0330 Subject: [Wannier] wannier transport with lcr mode Message-ID: Dear Wannier90 users, I am trying to calculate wannier transport for phosphorene using wannier90 in lcr mode. First I tried to create the input file for transport part using the examples of wannier90 and analyze the keywords and proper values needed. Everything goes fine except for lcr transport part and the following error occurs at the end: ?Sorting techniques exhausted: Inconsistent number of groups among principal layers?. I am using 5 ? 1 supercell, setting 1 unit cell in principal layer (tran_num_cell_ll = 1) in which there exists 16 wannier functions (tran_num_ll = 16). I have already run the bulk mode for a single unit cell without any error and also at the end of its .wot file it says that principal layer consists of 1 unit cell containing 16 wannier functions. My question is: 1. The error message in wout file tells me that the size of PL1, PL2, PL3, PL4 are inconsistent. But why? 2. How do I fix this problem? 3. Does the sequence of atoms or projections affect the WF sorting process? 4. How do we define dist_cutoff in .win? 5. Why translation of centers happens? .win input file is here as following: #Black Phosphorene monolayer num_wann = 80 num_bands = 90 dis_win_max = 12.0 dis_froz_max = 1.4 dis_num_iter = 2000 dis_mix_ratio = 0.5 num_iter = 2000 num_print_cycles = 10 mp_grid = 1 1 1 gamma_only = .true. search_shells = 150 wannier_plot= T guiding_centres = T hr_plot = T write_xyz = T bands_plot = T transport = .true. transport_mode = lcr one_dim_axis = z fermi_energy = 0.1009 tran_win_min = -5 tran_win_max = 5 tran_energy_step = 0.01 dist_cutoff_mode = one_dim tran_write_ht = .true. tran_num_ll = 16 tran_num_cell_ll = 1 tran_read_ht=.false. dist_cutoff = 4.5536 begin unit_cell_cart 3.312131 0.000000 0.000000 0.000000 13.091181 0.000000 0.000000 0.000000 22.76791 end_unit_cell_cart begin atoms_cart P 1.6560743 2.1040268 0.3973904 P 0.0000000 0.0000000 2.6742315 P 1.6560743 0.0000008 4.1562160 P 0.0000000 2.1040275 1.8793750 P 1.6560743 2.1040268 4.9509969 P 1.6560743 2.1040268 9.5046033 P 1.6560743 2.1040268 14.0582097 P 1.6560743 2.1040268 18.6118162 P 0.0000000 0.0000000 7.2278379 P 0.0000000 0.0000000 11.7814443 P 0.0000000 0.0000000 16.3350508 P 0.0000000 0.0000000 20.8886572 P 1.6560743 0.0000008 8.7098225 P 1.6560743 0.0000008 13.2634289 P 1.6560743 0.0000008 17.8170353 P 1.6560743 0.0000008 22.3706418 P 0.0000000 2.1040275 6.4329814 P 0.0000000 2.1040275 10.9865879 P 0.0000000 2.1040275 15.5401943 P 0.0000000 2.1040275 20.0938007 end atoms_cart begin projections P:sp3 end projections begin kpoint_path G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000 x 0.5000 0.0000 0.0000 U 0.5000 0.0000 0.5000 U 0.5000 0.0000 0.5000 G 0.0000 0.0000 0.0000 G 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.5000 Z 0.0000 0.0000 0.5000 U 0.5000 0.0000 0.5000 end kpoint_path begin kpoints 0.00000000 0.00000000 0.00000000 End Kpoints I would greatly appreciate it if you could kindly give me some hints. Best regards, Narges Atrak M.Sc. student of Physical Chemistry Department of Chemistry Institute for Advanced Studies in Basic Sciences (IASBS) -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. From vh261281 at dal.ca Fri Mar 17 00:13:27 2017 From: vh261281 at dal.ca (Vahid Askarpour) Date: Thu, 16 Mar 2017 23:13:27 +0000 Subject: [Wannier] Generating .mmn matrix for all pais of k-points Message-ID: <49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca> Dear Wannier Community, I am attempting to include impurity scattering rate calculation in the EPW calculation. At present, EPW determines the scattering rates only due to electron-phonon scattering. To include impurity scattering, one needs the overlap intergal for the lattice-periodic part of the wave function |u_nk> between any two k-points. The .mmn files creates such a file but it is only for the nearest neighbor k-points. Before attempting to redo a separate code, I have two questions: 1. Is it possible to output the .mmn file for all pairs of k-points? 2. Is it possible to do 1 not for a k-grid but for a list of random k-points? I suspect this can be done using begin kpoints # of k points ? ? end kpoints and the same k-points must be used in the preliminary self-consistent and non self-consistent calculations with QE. I ask question 2 because for thermoelectric properties, one needs to select k-points with energies ~0.5 eV above the CBM. So it is possible to generate a very dense k-grid (100^3) and only include the selected k-points in the impurity scattering rate calculation. I would appreciate your help with the above questions. Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada -------------- next part -------------- An HTML attachment was scrubbed... URL: From greschd at phys.ethz.ch Fri Mar 17 00:35:22 2017 From: greschd at phys.ethz.ch (Dominik Gresch) Date: Fri, 17 Mar 2017 00:35:22 +0100 Subject: [Wannier] Generating .mmn matrix for all pais of k-points In-Reply-To: <49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca> References: <49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca> Message-ID: Dear Vahid, You can use the 'nnkpts' parameter (new in version 2.1) to explicitly specify for which k-point pairs the overlap should be calculated. This just side-steps the way that Wannier90 tries to calculate the nearest neighbours, and prints the neighbours you supply directly to the .nnkp file. To get the .mmn output for all pairs of k-points, you could generate the nnkpts block such that it includes all the overlaps you need. For the interface to QE, you need to use the 'regular_mesh = .false.' when using pw2wannier90 to allow for non-regular k-grids to be used (new in QE v.6). Best regards, Dominik Gresch On 17.03.2017 00:13, Vahid Askarpour wrote: > Dear Wannier Community, > > I am attempting to include impurity scattering rate calculation in the > EPW calculation. At present, EPW determines the scattering rates only > due to electron-phonon scattering. > > To include impurity scattering, one needs the overlap intergal for the > lattice-periodic part of the wave function |u_nk> between any two > k-points. The .mmn files creates such a file but it is only for the > nearest neighbor k-points. Before attempting to redo a separate code, > I have two questions: > > 1. Is it possible to output the .mmn file for all pairs of k-points? > > 2. Is it possible to do 1 not for a k-grid but for a list of random > k-points? I suspect this can be done using > > begin kpoints > # of k points > ? > ? > end kpoints > > and the same k-points must be used in the preliminary self-consistent > and non self-consistent calculations with QE. > > I ask question 2 because for thermoelectric properties, one needs to > select k-points with energies ~0.5 eV above the CBM. So it is > possible to generate a very dense k-grid (100^3) and only include the > selected k-points in the impurity scattering rate calculation. > > I would appreciate your help with the above questions. > > Vahid > > Vahid Askarpour > Department of Physics and Atmospheric Science > Dalhousie University, > Halifax, NS, Canada > > > _______________________________________________ > 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 vh261281 at dal.ca Fri Mar 17 00:46:25 2017 From: vh261281 at dal.ca (Vahid Askarpour) Date: Thu, 16 Mar 2017 23:46:25 +0000 Subject: [Wannier] Generating .mmn matrix for all pais of k-points In-Reply-To: References: <49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca> Message-ID: Dear Dominik, Thank you so much for your quick response. I will follow your suggestions. Best wishes, Vahid On Mar 16, 2017, at 8:35 PM, Dominik Gresch > wrote: Dear Vahid, You can use the 'nnkpts' parameter (new in version 2.1) to explicitly specify for which k-point pairs the overlap should be calculated. This just side-steps the way that Wannier90 tries to calculate the nearest neighbours, and prints the neighbours you supply directly to the .nnkp file. To get the .mmn output for all pairs of k-points, you could generate the nnkpts block such that it includes all the overlaps you need. For the interface to QE, you need to use the 'regular_mesh = .false.' when using pw2wannier90 to allow for non-regular k-grids to be used (new in QE v.6). Best regards, Dominik Gresch On 17.03.2017 00:13, Vahid Askarpour wrote: Dear Wannier Community, I am attempting to include impurity scattering rate calculation in the EPW calculation. At present, EPW determines the scattering rates only due to electron-phonon scattering. To include impurity scattering, one needs the overlap intergal for the lattice-periodic part of the wave function |u_nk> between any two k-points. The .mmn files creates such a file but it is only for the nearest neighbor k-points. Before attempting to redo a separate code, I have two questions: 1. Is it possible to output the .mmn file for all pairs of k-points? 2. Is it possible to do 1 not for a k-grid but for a list of random k-points? I suspect this can be done using begin kpoints # of k points ? ? end kpoints and the same k-points must be used in the preliminary self-consistent and non self-consistent calculations with QE. I ask question 2 because for thermoelectric properties, one needs to select k-points with energies ~0.5 eV above the CBM. So it is possible to generate a very dense k-grid (100^3) and only include the selected k-points in the impurity scattering rate calculation. I would appreciate your help with the above questions. Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada _______________________________________________ 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 vh261281 at dal.ca Fri Mar 17 15:29:34 2017 From: vh261281 at dal.ca (Vahid Askarpour) Date: Fri, 17 Mar 2017 14:29:34 +0000 Subject: [Wannier] Generating .mmn matrix for all pais of k-points In-Reply-To: References: <49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca> Message-ID: <3D773D14-C76C-4EBE-B8F0-EFE500EF726D@dal.ca> Dear Dominik, I installed qe-6.1, which uses wannier90 version 2.1. I ran a self-consistent run followed by a non self-consistent run on the following k-points: 0.0000000 0.0000000 0.0000000 0.0312500 0.0000000 0.0000000 0.2500000 0.2500000 0.0000000 0.0000000 -0.5000000 0.1250000 0.0000000 0.2500000 0.2500000 0.1875000 0.0000000 0.2500000 -0.5000000 0.7500000 0.0000000 0.2500000 -0.2500000 0.3750000 0.0000000 -0.5000000 -0.5000000 0.0937500 0.2500000 -0.5000000 -0.2500000 0.1875000 Then I used the following si.sa.win file: begin projections Si:sp3 end projections num_bands 12 num_wann 8 iprint 2 dis_win_min -1000.000 dis_win_max 17.000 dis_froz_min -1000.000 dis_froz_max 6.500 num_iter 500 dis_num_iter 1000 nnkpts 8 begin nnkpts 1 1 0 0 0 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 1 6 0 0 0 1 7 0 0 0 1 8 0 0 0 end nnkpts begin unit_cell_cart bohr -5.084373 0 5.084373 0 5.084373 5.084373 -5.084373 5.084373 0 end_unit_cell_cart begin atoms_frac Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000 end atoms_frac begin kpoints 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 -0.5000000 0.0000000 0.2500000 0.2500000 0.0000000 0.2500000 -0.5000000 0.0000000 0.2500000 -0.2500000 0.0000000 -0.5000000 -0.5000000 0.2500000 -0.5000000 -0.2500000 end kpoints Here I used the same k-points as before and asked for nearest neighbors for k-point=1 I ran wannier90.x -pp si.sa in parallel and get the following error: Error: You must specify dimensions of the Monkhorst-Pack grid by setting mp_grid How do you specify an mp_grid if the k-points are chosen randomly? Or am I missing something in the input? Thanks, Vahid On Mar 16, 2017, at 8:46 PM, Vahid Askarpour > wrote: Dear Dominik, Thank you so much for your quick response. I will follow your suggestions. Best wishes, Vahid On Mar 16, 2017, at 8:35 PM, Dominik Gresch > wrote: Dear Vahid, You can use the 'nnkpts' parameter (new in version 2.1) to explicitly specify for which k-point pairs the overlap should be calculated. This just side-steps the way that Wannier90 tries to calculate the nearest neighbours, and prints the neighbours you supply directly to the .nnkp file. To get the .mmn output for all pairs of k-points, you could generate the nnkpts block such that it includes all the overlaps you need. For the interface to QE, you need to use the 'regular_mesh = .false.' when using pw2wannier90 to allow for non-regular k-grids to be used (new in QE v.6). Best regards, Dominik Gresch On 17.03.2017 00:13, Vahid Askarpour wrote: Dear Wannier Community, I am attempting to include impurity scattering rate calculation in the EPW calculation. At present, EPW determines the scattering rates only due to electron-phonon scattering. To include impurity scattering, one needs the overlap intergal for the lattice-periodic part of the wave function |u_nk> between any two k-points. The .mmn files creates such a file but it is only for the nearest neighbor k-points. Before attempting to redo a separate code, I have two questions: 1. Is it possible to output the .mmn file for all pairs of k-points? 2. Is it possible to do 1 not for a k-grid but for a list of random k-points? I suspect this can be done using begin kpoints # of k points ? ? end kpoints and the same k-points must be used in the preliminary self-consistent and non self-consistent calculations with QE. I ask question 2 because for thermoelectric properties, one needs to select k-points with energies ~0.5 eV above the CBM. So it is possible to generate a very dense k-grid (100^3) and only include the selected k-points in the impurity scattering rate calculation. I would appreciate your help with the above questions. Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada _______________________________________________ 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 greschd at phys.ethz.ch Fri Mar 17 16:13:51 2017 From: greschd at phys.ethz.ch (Dominik Gresch) Date: Fri, 17 Mar 2017 16:13:51 +0100 Subject: [Wannier] Generating .mmn matrix for all pais of k-points In-Reply-To: <3D773D14-C76C-4EBE-B8F0-EFE500EF726D@dal.ca> References: <49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca> <3D773D14-C76C-4EBE-B8F0-EFE500EF726D@dal.ca> Message-ID: Dear Vahid, It seems to me the mp_grid is not actually used when running with -pp, but I'm not sure about that. You can try just setting mp_grid to 'num_kpoints 1 1', and see what happens, but for now I'd be careful with the results. As a quick check maybe you can set mp_grid to some ridiculous value and check if the results are still the same. If it's actually the case that the mp_grid variable is not used in postproc_setup mode, then we should change the code such that it doesn't raise an error in this case. Best, Dominik On 17.03.2017 15:29, Vahid Askarpour wrote: > Dear Dominik, > > I installed qe-6.1, which uses wannier90 version 2.1. I ran a > self-consistent run followed by a non self-consistent run on the > following k-points: > > 0.0000000 0.0000000 0.0000000 0.0312500 > 0.0000000 0.0000000 0.2500000 0.2500000 > 0.0000000 0.0000000 -0.5000000 0.1250000 > 0.0000000 0.2500000 0.2500000 0.1875000 > 0.0000000 0.2500000 -0.5000000 0.7500000 > 0.0000000 0.2500000 -0.2500000 0.3750000 > 0.0000000 -0.5000000 -0.5000000 0.0937500 > 0.2500000 -0.5000000 -0.2500000 0.1875000 > > Then I used the following si.sa.win file: > > begin projections > Si:sp3 > end projections > num_bands 12 > num_wann 8 > iprint 2 > dis_win_min -1000.000 > dis_win_max 17.000 > dis_froz_min -1000.000 > dis_froz_max 6.500 > num_iter 500 > dis_num_iter 1000 > > nnkpts 8 > begin nnkpts > 1 1 0 0 0 > 1 2 0 0 0 > 1 3 0 0 0 > 1 4 0 0 0 > 1 5 0 0 0 > 1 6 0 0 0 > 1 7 0 0 0 > 1 8 0 0 0 > end nnkpts > > begin unit_cell_cart > bohr > -5.084373 0 5.084373 > 0 5.084373 5.084373 > -5.084373 5.084373 0 > end_unit_cell_cart > > begin atoms_frac > Si 0.000000000 0.000000000 0.000000000 > Si 0.250000000 0.250000000 0.250000000 > end atoms_frac > > begin kpoints > 0.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 0.2500000 > 0.0000000 0.0000000 -0.5000000 > 0.0000000 0.2500000 0.2500000 > 0.0000000 0.2500000 -0.5000000 > 0.0000000 0.2500000 -0.2500000 > 0.0000000 -0.5000000 -0.5000000 > 0.2500000 -0.5000000 -0.2500000 > end kpoints > > Here I used the same k-points as before and asked for nearest > neighbors for k-point=1 > > I ran wannier90.x -pp si.sa in parallel and get the following error: > > Error: You must specify dimensions of the Monkhorst-Pack grid by > setting mp_grid > > How do you specify an mp_grid if the k-points are chosen randomly? Or > am I missing something in the input? > > Thanks, > > Vahid > > >> On Mar 16, 2017, at 8:46 PM, Vahid Askarpour > > wrote: >> >> Dear Dominik, >> >> Thank you so much for your quick response. I will follow your >> suggestions. >> >> Best wishes, >> >> Vahid >> >>> On Mar 16, 2017, at 8:35 PM, Dominik Gresch >> > wrote: >>> >>> Dear Vahid, >>> >>> You can use the 'nnkpts' parameter (new in version 2.1) to >>> explicitly specify for which k-point pairs the overlap should be >>> calculated. This just side-steps the way that Wannier90 tries to >>> calculate the nearest neighbours, and prints the neighbours you >>> supply directly to the .nnkp file. To get the .mmn output for all >>> pairs of k-points, you could generate the nnkpts block such that it >>> includes all the overlaps you need. >>> >>> For the interface to QE, you need to use the 'regular_mesh = >>> .false.' when using pw2wannier90 to allow for non-regular k-grids to >>> be used (new in QE v.6). >>> >>> Best regards, >>> >>> Dominik Gresch >>> >>> >>> On 17.03.2017 00:13, Vahid Askarpour wrote: >>>> Dear Wannier Community, >>>> >>>> I am attempting to include impurity scattering rate calculation in >>>> the EPW calculation. At present, EPW determines the scattering >>>> rates only due to electron-phonon scattering. >>>> >>>> To include impurity scattering, one needs the overlap intergal for >>>> the lattice-periodic part of the wave function |u_nk> between any >>>> two k-points. The .mmn files creates such a file but it is only for >>>> the nearest neighbor k-points. Before attempting to redo a separate >>>> code, I have two questions: >>>> >>>> 1. Is it possible to output the .mmn file for all pairs of k-points? >>>> >>>> 2. Is it possible to do 1 not for a k-grid but for a list of random >>>> k-points? I suspect this can be done using >>>> >>>> begin kpoints >>>> # of k points >>>> ? >>>> ? >>>> end kpoints >>>> >>>> and the same k-points must be used in the preliminary >>>> self-consistent and non self-consistent calculations with QE. >>>> >>>> I ask question 2 because for thermoelectric properties, one needs >>>> to select k-points with energies ~0.5 eV above the CBM. So it is >>>> possible to generate a very dense k-grid (100^3) and only include >>>> the selected k-points in the impurity scattering rate calculation. >>>> >>>> I would appreciate your help with the above questions. >>>> >>>> Vahid >>>> >>>> Vahid Askarpour >>>> Department of Physics and Atmospheric Science >>>> Dalhousie University, >>>> Halifax, NS, Canada >>>> >>>> >>>> _______________________________________________ >>>> 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 vh261281 at dal.ca Fri Mar 17 18:31:21 2017 From: vh261281 at dal.ca (Vahid Askarpour) Date: Fri, 17 Mar 2017 17:31:21 +0000 Subject: [Wannier] Generating .mmn matrix for all pais of k-points In-Reply-To: References: <49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca> <3D773D14-C76C-4EBE-B8F0-EFE500EF726D@dal.ca> Message-ID: <9FD78EEB-DE5A-4DBA-A18D-1444CAC6240D@dal.ca> Dear Dominik, When I use 'num_kpoints 1 1? for mp_grid, I get the following error: Error: Problem reading keyword mp_grid in param_get_keyword_vector When I use 10 10 10 for mp_grid, I get Error: Wrong number of lines in block kpoints Best wishes, Vahid On Mar 17, 2017, at 12:13 PM, Dominik Gresch > wrote: Dear Vahid, It seems to me the mp_grid is not actually used when running with -pp, but I'm not sure about that. You can try just setting mp_grid to 'num_kpoints 1 1', and see what happens, but for now I'd be careful with the results. As a quick check maybe you can set mp_grid to some ridiculous value and check if the results are still the same. If it's actually the case that the mp_grid variable is not used in postproc_setup mode, then we should change the code such that it doesn't raise an error in this case. Best, Dominik On 17.03.2017 15:29, Vahid Askarpour wrote: Dear Dominik, I installed qe-6.1, which uses wannier90 version 2.1. I ran a self-consistent run followed by a non self-consistent run on the following k-points: 0.0000000 0.0000000 0.0000000 0.0312500 0.0000000 0.0000000 0.2500000 0.2500000 0.0000000 0.0000000 -0.5000000 0.1250000 0.0000000 0.2500000 0.2500000 0.1875000 0.0000000 0.2500000 -0.5000000 0.7500000 0.0000000 0.2500000 -0.2500000 0.3750000 0.0000000 -0.5000000 -0.5000000 0.0937500 0.2500000 -0.5000000 -0.2500000 0.1875000 Then I used the following si.sa.win file: begin projections Si:sp3 end projections num_bands 12 num_wann 8 iprint 2 dis_win_min -1000.000 dis_win_max 17.000 dis_froz_min -1000.000 dis_froz_max 6.500 num_iter 500 dis_num_iter 1000 nnkpts 8 begin nnkpts 1 1 0 0 0 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 1 6 0 0 0 1 7 0 0 0 1 8 0 0 0 end nnkpts begin unit_cell_cart bohr -5.084373 0 5.084373 0 5.084373 5.084373 -5.084373 5.084373 0 end_unit_cell_cart begin atoms_frac Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000 end atoms_frac begin kpoints 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 -0.5000000 0.0000000 0.2500000 0.2500000 0.0000000 0.2500000 -0.5000000 0.0000000 0.2500000 -0.2500000 0.0000000 -0.5000000 -0.5000000 0.2500000 -0.5000000 -0.2500000 end kpoints Here I used the same k-points as before and asked for nearest neighbors for k-point=1 I ran wannier90.x -pp si.sa in parallel and get the following error: Error: You must specify dimensions of the Monkhorst-Pack grid by setting mp_grid How do you specify an mp_grid if the k-points are chosen randomly? Or am I missing something in the input? Thanks, Vahid On Mar 16, 2017, at 8:46 PM, Vahid Askarpour > wrote: Dear Dominik, Thank you so much for your quick response. I will follow your suggestions. Best wishes, Vahid On Mar 16, 2017, at 8:35 PM, Dominik Gresch > wrote: Dear Vahid, You can use the 'nnkpts' parameter (new in version 2.1) to explicitly specify for which k-point pairs the overlap should be calculated. This just side-steps the way that Wannier90 tries to calculate the nearest neighbours, and prints the neighbours you supply directly to the .nnkp file. To get the .mmn output for all pairs of k-points, you could generate the nnkpts block such that it includes all the overlaps you need. For the interface to QE, you need to use the 'regular_mesh = .false.' when using pw2wannier90 to allow for non-regular k-grids to be used (new in QE v.6). Best regards, Dominik Gresch On 17.03.2017 00:13, Vahid Askarpour wrote: Dear Wannier Community, I am attempting to include impurity scattering rate calculation in the EPW calculation. At present, EPW determines the scattering rates only due to electron-phonon scattering. To include impurity scattering, one needs the overlap intergal for the lattice-periodic part of the wave function |u_nk> between any two k-points. The .mmn files creates such a file but it is only for the nearest neighbor k-points. Before attempting to redo a separate code, I have two questions: 1. Is it possible to output the .mmn file for all pairs of k-points? 2. Is it possible to do 1 not for a k-grid but for a list of random k-points? I suspect this can be done using begin kpoints # of k points ? ? end kpoints and the same k-points must be used in the preliminary self-consistent and non self-consistent calculations with QE. I ask question 2 because for thermoelectric properties, one needs to select k-points with energies ~0.5 eV above the CBM. So it is possible to generate a very dense k-grid (100^3) and only include the selected k-points in the impurity scattering rate calculation. I would appreciate your help with the above questions. Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada _______________________________________________ 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 vh261281 at dal.ca Fri Mar 17 19:22:22 2017 From: vh261281 at dal.ca (Vahid Askarpour) Date: Fri, 17 Mar 2017 18:22:22 +0000 Subject: [Wannier] Generating .mmn matrix for all pais of k-points In-Reply-To: <9FD78EEB-DE5A-4DBA-A18D-1444CAC6240D@dal.ca> References: <49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca> <3D773D14-C76C-4EBE-B8F0-EFE500EF726D@dal.ca> <9FD78EEB-DE5A-4DBA-A18D-1444CAC6240D@dal.ca> Message-ID: <0F0AAF13-C00E-46A8-96C2-8DADF886946F@dal.ca> Dear Dominik, I managed to get the results I needed. For the 8 k-points, I used mp_grid 8 1 1 So for any number of k-points nkpt, one can specify mp_grid nkpt 1 1. I also had to use the following in the input: postproc_setup = .true. begin nnkpts 1 1 0 0 0 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 1 6 0 0 0 1 7 0 0 0 1 8 0 0 0 2 1 0 0 0 2 2 0 0 0 2 3 0 0 0 2 4 0 0 0 2 5 0 0 0 2 6 0 0 0 2 7 0 0 0 2 8 0 0 0 3 1 0 0 0 3 2 0 0 0 3 3 0 0 0 3 4 0 0 0 3 5 0 0 0 3 6 0 0 0 3 7 0 0 0 3 8 0 0 0 4 1 0 0 0 4 2 0 0 0 4 3 0 0 0 4 4 0 0 0 4 5 0 0 0 4 6 0 0 0 4 7 0 0 0 4 8 0 0 0 5 1 0 0 0 5 2 0 0 0 5 3 0 0 0 5 4 0 0 0 5 5 0 0 0 5 6 0 0 0 5 7 0 0 0 5 8 0 0 0 6 1 0 0 0 6 2 0 0 0 6 3 0 0 0 6 4 0 0 0 6 5 0 0 0 6 6 0 0 0 6 7 0 0 0 6 8 0 0 0 7 1 0 0 0 7 2 0 0 0 7 3 0 0 0 7 4 0 0 0 7 5 0 0 0 7 6 0 0 0 7 7 0 0 0 7 8 0 0 0 8 1 0 0 0 8 2 0 0 0 8 3 0 0 0 8 4 0 0 0 8 5 0 0 0 8 6 0 0 0 8 7 0 0 0 8 8 0 0 0 end nnkpts Best wishes, Vahid On Mar 17, 2017, at 2:31 PM, Vahid Askarpour > wrote: Dear Dominik, When I use 'num_kpoints 1 1? for mp_grid, I get the following error: Error: Problem reading keyword mp_grid in param_get_keyword_vector When I use 10 10 10 for mp_grid, I get Error: Wrong number of lines in block kpoints Best wishes, Vahid On Mar 17, 2017, at 12:13 PM, Dominik Gresch > wrote: Dear Vahid, It seems to me the mp_grid is not actually used when running with -pp, but I'm not sure about that. You can try just setting mp_grid to 'num_kpoints 1 1', and see what happens, but for now I'd be careful with the results. As a quick check maybe you can set mp_grid to some ridiculous value and check if the results are still the same. If it's actually the case that the mp_grid variable is not used in postproc_setup mode, then we should change the code such that it doesn't raise an error in this case. Best, Dominik On 17.03.2017 15:29, Vahid Askarpour wrote: Dear Dominik, I installed qe-6.1, which uses wannier90 version 2.1. I ran a self-consistent run followed by a non self-consistent run on the following k-points: 0.0000000 0.0000000 0.0000000 0.0312500 0.0000000 0.0000000 0.2500000 0.2500000 0.0000000 0.0000000 -0.5000000 0.1250000 0.0000000 0.2500000 0.2500000 0.1875000 0.0000000 0.2500000 -0.5000000 0.7500000 0.0000000 0.2500000 -0.2500000 0.3750000 0.0000000 -0.5000000 -0.5000000 0.0937500 0.2500000 -0.5000000 -0.2500000 0.1875000 Then I used the following si.sa.win file: begin projections Si:sp3 end projections num_bands 12 num_wann 8 iprint 2 dis_win_min -1000.000 dis_win_max 17.000 dis_froz_min -1000.000 dis_froz_max 6.500 num_iter 500 dis_num_iter 1000 nnkpts 8 begin nnkpts 1 1 0 0 0 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 1 6 0 0 0 1 7 0 0 0 1 8 0 0 0 end nnkpts begin unit_cell_cart bohr -5.084373 0 5.084373 0 5.084373 5.084373 -5.084373 5.084373 0 end_unit_cell_cart begin atoms_frac Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000 end atoms_frac begin kpoints 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 -0.5000000 0.0000000 0.2500000 0.2500000 0.0000000 0.2500000 -0.5000000 0.0000000 0.2500000 -0.2500000 0.0000000 -0.5000000 -0.5000000 0.2500000 -0.5000000 -0.2500000 end kpoints Here I used the same k-points as before and asked for nearest neighbors for k-point=1 I ran wannier90.x -pp si.sa in parallel and get the following error: Error: You must specify dimensions of the Monkhorst-Pack grid by setting mp_grid How do you specify an mp_grid if the k-points are chosen randomly? Or am I missing something in the input? Thanks, Vahid On Mar 16, 2017, at 8:46 PM, Vahid Askarpour > wrote: Dear Dominik, Thank you so much for your quick response. I will follow your suggestions. Best wishes, Vahid On Mar 16, 2017, at 8:35 PM, Dominik Gresch > wrote: Dear Vahid, You can use the 'nnkpts' parameter (new in version 2.1) to explicitly specify for which k-point pairs the overlap should be calculated. This just side-steps the way that Wannier90 tries to calculate the nearest neighbours, and prints the neighbours you supply directly to the .nnkp file. To get the .mmn output for all pairs of k-points, you could generate the nnkpts block such that it includes all the overlaps you need. For the interface to QE, you need to use the 'regular_mesh = .false.' when using pw2wannier90 to allow for non-regular k-grids to be used (new in QE v.6). Best regards, Dominik Gresch On 17.03.2017 00:13, Vahid Askarpour wrote: Dear Wannier Community, I am attempting to include impurity scattering rate calculation in the EPW calculation. At present, EPW determines the scattering rates only due to electron-phonon scattering. To include impurity scattering, one needs the overlap intergal for the lattice-periodic part of the wave function |u_nk> between any two k-points. The .mmn files creates such a file but it is only for the nearest neighbor k-points. Before attempting to redo a separate code, I have two questions: 1. Is it possible to output the .mmn file for all pairs of k-points? 2. Is it possible to do 1 not for a k-grid but for a list of random k-points? I suspect this can be done using begin kpoints # of k points ? ? end kpoints and the same k-points must be used in the preliminary self-consistent and non self-consistent calculations with QE. I ask question 2 because for thermoelectric properties, one needs to select k-points with energies ~0.5 eV above the CBM. So it is possible to generate a very dense k-grid (100^3) and only include the selected k-points in the impurity scattering rate calculation. I would appreciate your help with the above questions. Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada _______________________________________________ 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 greschd at phys.ethz.ch Sat Mar 18 21:28:36 2017 From: greschd at phys.ethz.ch (Dominik Gresch) Date: Sat, 18 Mar 2017 21:28:36 +0100 Subject: [Wannier] Generating .mmn matrix for all pais of k-points In-Reply-To: <0F0AAF13-C00E-46A8-96C2-8DADF886946F@dal.ca> References: <49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca> <3D773D14-C76C-4EBE-B8F0-EFE500EF726D@dal.ca> <9FD78EEB-DE5A-4DBA-A18D-1444CAC6240D@dal.ca> <0F0AAF13-C00E-46A8-96C2-8DADF886946F@dal.ca> Message-ID: Dear Vahid, Good to hear. That's actually what I meant before, but I wasn't very clear. I think it would be possible to change the code such that mp_grid is not needed with postproc_setup = .true., but since this solution also works it's probably not worth the effort. Best regards, Dominik On 17.03.2017 19:22, Vahid Askarpour wrote: > Dear Dominik, > > I managed to get the results I needed. For the 8 k-points, I used > > mp_grid 8 1 1 > > So for any number of k-points nkpt, one can specify > > mp_grid nkpt 1 1. > > I also had to use the following in the input: > > postproc_setup = .true. > > begin nnkpts > 1 1 0 0 0 > 1 2 0 0 0 > 1 3 0 0 0 > 1 4 0 0 0 > 1 5 0 0 0 > 1 6 0 0 0 > 1 7 0 0 0 > 1 8 0 0 0 > 2 1 0 0 0 > 2 2 0 0 0 > 2 3 0 0 0 > 2 4 0 0 0 > 2 5 0 0 0 > 2 6 0 0 0 > 2 7 0 0 0 > 2 8 0 0 0 > 3 1 0 0 0 > 3 2 0 0 0 > 3 3 0 0 0 > 3 4 0 0 0 > 3 5 0 0 0 > 3 6 0 0 0 > 3 7 0 0 0 > 3 8 0 0 0 > 4 1 0 0 0 > 4 2 0 0 0 > 4 3 0 0 0 > 4 4 0 0 0 > 4 5 0 0 0 > 4 6 0 0 0 > 4 7 0 0 0 > 4 8 0 0 0 > 5 1 0 0 0 > 5 2 0 0 0 > 5 3 0 0 0 > 5 4 0 0 0 > 5 5 0 0 0 > 5 6 0 0 0 > 5 7 0 0 0 > 5 8 0 0 0 > 6 1 0 0 0 > 6 2 0 0 0 > 6 3 0 0 0 > 6 4 0 0 0 > 6 5 0 0 0 > 6 6 0 0 0 > 6 7 0 0 0 > 6 8 0 0 0 > 7 1 0 0 0 > 7 2 0 0 0 > 7 3 0 0 0 > 7 4 0 0 0 > 7 5 0 0 0 > 7 6 0 0 0 > 7 7 0 0 0 > 7 8 0 0 0 > 8 1 0 0 0 > 8 2 0 0 0 > 8 3 0 0 0 > 8 4 0 0 0 > 8 5 0 0 0 > 8 6 0 0 0 > 8 7 0 0 0 > 8 8 0 0 0 > end nnkpts > > Best wishes, > > Vahid > >> On Mar 17, 2017, at 2:31 PM, Vahid Askarpour > > wrote: >> >> Dear Dominik, >> >> When I use 'num_kpoints 1 1? for mp_grid, I get the following error: >> >> Error: Problem reading keyword mp_grid in param_get_keyword_vector >> >> When I use 10 10 10 for mp_grid, I get >> >> Error: Wrong number of lines in block kpoints >> >> Best wishes, >> >> Vahid >> >> >>> On Mar 17, 2017, at 12:13 PM, Dominik Gresch >> > wrote: >>> >>> Dear Vahid, >>> >>> It seems to me the mp_grid is not actually used when running with >>> -pp, but I'm not sure about that. You can try just setting mp_grid >>> to 'num_kpoints 1 1', and see what happens, but for now I'd be >>> careful with the results. As a quick check maybe you can set mp_grid >>> to some ridiculous value and check if the results are still the same. >>> >>> If it's actually the case that the mp_grid variable is not used in >>> postproc_setup mode, then we should change the code such that it >>> doesn't raise an error in this case. >>> >>> Best, >>> >>> Dominik >>> >>> >>> On 17.03.2017 15:29, Vahid Askarpour wrote: >>>> Dear Dominik, >>>> >>>> I installed qe-6.1, which uses wannier90 version 2.1. I ran a >>>> self-consistent run followed by a non self-consistent run on the >>>> following k-points: >>>> >>>> 0.0000000 0.0000000 0.0000000 0.0312500 >>>> 0.0000000 0.0000000 0.2500000 0.2500000 >>>> 0.0000000 0.0000000 -0.5000000 0.1250000 >>>> 0.0000000 0.2500000 0.2500000 0.1875000 >>>> 0.0000000 0.2500000 -0.5000000 0.7500000 >>>> 0.0000000 0.2500000 -0.2500000 0.3750000 >>>> 0.0000000 -0.5000000 -0.5000000 0.0937500 >>>> 0.2500000 -0.5000000 -0.2500000 0.1875000 >>>> >>>> Then I used the following si.sa.win file: >>>> >>>> begin projections >>>> Si:sp3 >>>> end projections >>>> num_bands 12 >>>> num_wann 8 >>>> iprint 2 >>>> dis_win_min -1000.000 >>>> dis_win_max 17.000 >>>> dis_froz_min -1000.000 >>>> dis_froz_max 6.500 >>>> num_iter 500 >>>> dis_num_iter 1000 >>>> >>>> nnkpts 8 >>>> begin nnkpts >>>> 1 1 0 0 0 >>>> 1 2 0 0 0 >>>> 1 3 0 0 0 >>>> 1 4 0 0 0 >>>> 1 5 0 0 0 >>>> 1 6 0 0 0 >>>> 1 7 0 0 0 >>>> 1 8 0 0 0 >>>> end nnkpts >>>> >>>> begin unit_cell_cart >>>> bohr >>>> -5.084373 0 5.084373 >>>> 0 5.084373 5.084373 >>>> -5.084373 5.084373 0 >>>> end_unit_cell_cart >>>> >>>> begin atoms_frac >>>> Si 0.000000000 0.000000000 0.000000000 >>>> Si 0.250000000 0.250000000 0.250000000 >>>> end atoms_frac >>>> >>>> begin kpoints >>>> 0.0000000 0.0000000 0.0000000 >>>> 0.0000000 0.0000000 0.2500000 >>>> 0.0000000 0.0000000 -0.5000000 >>>> 0.0000000 0.2500000 0.2500000 >>>> 0.0000000 0.2500000 -0.5000000 >>>> 0.0000000 0.2500000 -0.2500000 >>>> 0.0000000 -0.5000000 -0.5000000 >>>> 0.2500000 -0.5000000 -0.2500000 >>>> end kpoints >>>> >>>> Here I used the same k-points as before and asked for nearest >>>> neighbors for k-point=1 >>>> >>>> I ran wannier90.x -pp si.sa in parallel and get the following error: >>>> >>>> Error: You must specify dimensions of the Monkhorst-Pack grid by >>>> setting mp_grid >>>> >>>> How do you specify an mp_grid if the k-points are chosen randomly? >>>> Or am I missing something in the input? >>>> >>>> Thanks, >>>> >>>> Vahid >>>> >>>> >>>>> On Mar 16, 2017, at 8:46 PM, Vahid Askarpour >>>> > wrote: >>>>> >>>>> Dear Dominik, >>>>> >>>>> Thank you so much for your quick response. I will follow your >>>>> suggestions. >>>>> >>>>> Best wishes, >>>>> >>>>> Vahid >>>>> >>>>>> On Mar 16, 2017, at 8:35 PM, Dominik Gresch >>>>> > wrote: >>>>>> >>>>>> Dear Vahid, >>>>>> >>>>>> You can use the 'nnkpts' parameter (new in version 2.1) to >>>>>> explicitly specify for which k-point pairs the overlap should be >>>>>> calculated. This just side-steps the way that Wannier90 tries to >>>>>> calculate the nearest neighbours, and prints the neighbours you >>>>>> supply directly to the .nnkp file. To get the .mmn output for all >>>>>> pairs of k-points, you could generate the nnkpts block such that >>>>>> it includes all the overlaps you need. >>>>>> >>>>>> For the interface to QE, you need to use the 'regular_mesh = >>>>>> .false.' when using pw2wannier90 to allow for non-regular k-grids >>>>>> to be used (new in QE v.6). >>>>>> >>>>>> Best regards, >>>>>> >>>>>> Dominik Gresch >>>>>> >>>>>> >>>>>> On 17.03.2017 00:13, Vahid Askarpour wrote: >>>>>>> Dear Wannier Community, >>>>>>> >>>>>>> I am attempting to include impurity >>>>>>> scattering rate calculation in the EPW calculation. At present, >>>>>>> EPW determines the scattering rates only due to electron-phonon >>>>>>> scattering. >>>>>>> >>>>>>> To include impurity scattering, one needs the overlap intergal >>>>>>> for the lattice-periodic part of the wave function |u_nk> >>>>>>> between any two k-points. The .mmn files creates such a file but >>>>>>> it is only for the nearest neighbor k-points. Before attempting >>>>>>> to redo a separate code, I have two questions: >>>>>>> >>>>>>> 1. Is it possible to output the .mmn file for all pairs of k-points? >>>>>>> >>>>>>> 2. Is it possible to do 1 not for a k-grid but for a list of >>>>>>> random k-points? I suspect this can be done using >>>>>>> >>>>>>> begin kpoints >>>>>>> # of k points >>>>>>> ? >>>>>>> ? >>>>>>> end kpoints >>>>>>> >>>>>>> and the same k-points must be used in the preliminary >>>>>>> self-consistent and non self-consistent calculations with QE. >>>>>>> >>>>>>> I ask question 2 because for thermoelectric properties, one >>>>>>> needs to select k-points with energies ~0.5 eV above the CBM. >>>>>>> So it is possible to generate a very dense k-grid (100^3) and >>>>>>> only include the selected k-points in the impurity scattering >>>>>>> rate calculation. >>>>>>> >>>>>>> I would appreciate your help with the above questions. >>>>>>> >>>>>>> Vahid >>>>>>> >>>>>>> Vahid Askarpour >>>>>>> Department of Physics and Atmospheric Science >>>>>>> Dalhousie University, >>>>>>> Halifax, NS, Canada >>>>>>> >>>>>>> >>>>>>> _______________________________________________ >>>>>>> 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 >>> >> > > > > _______________________________________________ > 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 ch-wang at outlook.com Fri Mar 24 02:04:18 2017 From: ch-wang at outlook.com (Chong Wang) Date: Fri, 24 Mar 2017 01:04:18 +0000 Subject: [Wannier] spin information of Wannier functions Message-ID: Hi, I am told that in the presence of spin-orbit coupling, the Wannier functions generated by Wannier90 package are eigenstates of s_z (spin operator in the z direction), even without a .spn input file. And first half of the Wannier functions are spin up while second half are spin down. As far as I am concerned, Wannier90 package does not know anything about spin if .spn files are not present. Then why Wannier functions should end up to be eigenstates of s_z? Chong Wang Institute of Advanced Study, Tsinghua University -------------- next part -------------- An HTML attachment was scrubbed... URL: From pipidog at gmail.com Fri Mar 24 02:25:17 2017 From: pipidog at gmail.com (Shu-Ting Pi) Date: Thu, 23 Mar 2017 18:25:17 -0700 Subject: [Wannier] spin information of Wannier functions In-Reply-To: References: Message-ID: Hello, "And first half of the Wannier functions are spin up while second half are spin down." I'm pretty sure it is a wrong statement ! I did a lot test and I don't think it works. In some cases, spin up and down can be identified by time-reversal symmetry in SOC calculation. However, even if it works, they are usually arranged as "odd for up, even for down". Actually, in most cases, you cannot extract any information about spin without .spn file. Best, Shu-Ting On Thu, Mar 23, 2017 at 6:04 PM, Chong Wang wrote: > Hi, > > > I am told that in the presence of spin-orbit coupling, the Wannier > functions generated by Wannier90 package are eigenstates of s_z (spin > operator in the z direction), even without a .spn input file. And first > half of the Wannier functions are spin up while second half are spin down. > > > As far as I am concerned, Wannier90 package does not know anything about > spin if .spn files are not present. Then why Wannier functions should end > up to be eigenstates of s_z? > > > Chong Wang > > Institute of Advanced Study, Tsinghua University > > _______________________________________________ > 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 ch-wang at outlook.com Fri Mar 24 03:34:57 2017 From: ch-wang at outlook.com (Chong Wang) Date: Fri, 24 Mar 2017 02:34:57 +0000 Subject: [Wannier] spin information of Wannier functions In-Reply-To: References: , Message-ID: Hi Shu-Ting, Here's an output example: WF centre and spread 1 ( 0.000003, 1.907315, 7.573554 ) 1.90180781 WF centre and spread 2 ( 0.000009, 1.957394, 7.573599 ) 2.18257344 WF centre and spread 3 ( -0.000006, 1.874192, 7.573602 ) 2.17989134 WF centre and spread 4 ( 0.000016, 2.066193, 7.573556 ) 2.11466608 WF centre and spread 5 ( -0.000007, 1.776180, 7.573554 ) 2.12950677 WF centre and spread 6 ( 0.000070, -0.021664, 9.431685 ) 2.06812234 WF centre and spread 7 ( -0.000054, -0.014828, 9.236149 ) 2.16741854 WF centre and spread 8 ( -0.000000, 0.035818, 9.238267 ) 2.16653129 WF centre and spread 9 ( 0.000005, -0.021648, 5.715520 ) 2.06808173 WF centre and spread 10 ( -0.000012, -0.014840, 5.911021 ) 2.16732828 WF centre and spread 11 ( 0.000001, 0.035807, 5.908902 ) 2.16651165 WF centre and spread 12 ( 0.000017, 1.907317, 7.573556 ) 1.90176869 WF centre and spread 13 ( -0.000005, 1.957394, 7.573599 ) 2.18256299 WF centre and spread 14 ( 0.000001, 1.874187, 7.573597 ) 2.17988107 WF centre and spread 15 ( 0.000041, 2.066188, 7.573565 ) 2.11463312 WF centre and spread 16 ( -0.000049, 1.776183, 7.573547 ) 2.12949448 WF centre and spread 17 ( -0.000012, -0.021646, 9.431696 ) 2.06811215 WF centre and spread 18 ( 0.000014, -0.014842, 9.236153 ) 2.16738956 WF centre and spread 19 ( -0.000000, 0.035808, 9.238272 ) 2.16654910 WF centre and spread 20 ( 0.000064, -0.021570, 5.715492 ) 2.06802554 WF centre and spread 21 ( -0.000057, -0.014845, 5.911027 ) 2.16728596 WF centre and spread 22 ( 0.000003, 0.035764, 5.908914 ) 2.16648206 >From WF center and spread, It seems to be first half up and second half down. Also, since you said you did a lot of test, does the spin information extracted from .spin file agree with some simple rule like "odd for up, even for down"? Best. Chong ________________________________ From: Shu-Ting Pi Sent: Friday, March 24, 2017 9:25:17 AM To: Chong Wang Cc: wannier at quantum-espresso.org Subject: Re: [Wannier] spin information of Wannier functions Hello, "And first half of the Wannier functions are spin up while second half are spin down." I'm pretty sure it is a wrong statement ! I did a lot test and I don't think it works. In some cases, spin up and down can be identified by time-reversal symmetry in SOC calculation. However, even if it works, they are usually arranged as "odd for up, even for down". Actually, in most cases, you cannot extract any information about spin without .spn file. Best, Shu-Ting On Thu, Mar 23, 2017 at 6:04 PM, Chong Wang > wrote: Hi, I am told that in the presence of spin-orbit coupling, the Wannier functions generated by Wannier90 package are eigenstates of s_z (spin operator in the z direction), even without a .spn input file. And first half of the Wannier functions are spin up while second half are spin down. As far as I am concerned, Wannier90 package does not know anything about spin if .spn files are not present. Then why Wannier functions should end up to be eigenstates of s_z? Chong Wang Institute of Advanced Study, Tsinghua University _______________________________________________ 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 oarcelus at hotmail.com Fri Mar 24 09:46:55 2017 From: oarcelus at hotmail.com (Oier Arcelus) Date: Fri, 24 Mar 2017 08:46:55 +0000 Subject: [Wannier] Error cannot remap grid on k-point list Message-ID: Dear All, I know that this issue have already been discussed, but I could not extract any information that could help me, so I decided to post the issue I had. The thing is that if I do a scf calculation with automatic k-points '2 4 5 0 0 0' the calculation runs perfectly fine, and the bandstructure and DOS (nscf with automatic k-points) that I get are totally correct. However when I want to extract the wannier functions, I know that the atomic positions, k_points and everything must be extactly the same in both the pw-calculation and in the wannier90 inputs. For this, I run a nscf calculation with the kpoint list that is generated from running the perl script kmesh.pl with kpoint 2 4 5, and I include them all using K_POINTS {crystal} card. When I run the calculation I get an error in routine tetrahedra (I'm using the tetrahedron method) saying 'Error cannot remap grid on k-point list'. I've activated the nosym = .true. tag to see if that could be the problem but the error message keeps appearing. I've also inspected the 18 irreducible k-points from the scf calculation and they look consistent with those generated by the script (not irreducible). I paste the input file above. Any help and suggestion will be much appreciated. &control calculation='nscf' restart_mode='from_scratch', disk_io='low' pseudo_dir='/home/upf_files', outdir='./' prefix='pnma.scf' tstress = .false. tprnfor = .false. nstep = 0 / &system ibrav = 8 A = 10.3936 B = 6.1977 C = 4.9357 cosAB = 0.0 cosBC = 0.0 cosAC = 0.0 nat= 28 ntyp= 4 ecutwfc = 90 ecutrho = 1080 nosym = .true. nbnd = 170 occupations='tetrahedra' nspin = 1 / &electrons electron_maxstep = 100 conv_thr = 1.0D-7 diagonalization='david' mixing_beta = 0.7 / ATOMIC_SPECIES Na 23.0 Na.pz-spn-rrkjus_psl.0.2.UPF P 31.0 P.pz-n-rrkjus_psl.0.1.UPF Fe 56.0 Fe.pz-spn-rrkjus_psl.0.2.1.UPF O 16.0 O.pz-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS (crystal) Na 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.5000000000000000 0.0000000000000000 0.5000000000000000 Na 0.0000000000000000 0.5000000000000000 0.0000000000000000 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 P 0.1077999990000009 0.7500000000000000 0.4419000150000016 P 0.8921999929999984 0.2500000000000000 0.5580999849999984 P 0.3921999929999984 0.2500000000000000 0.9419000150000016 P 0.6078000070000016 0.7500000000000000 0.0580999849999984 Fe 0.2874999940000009 0.7500000000000000 0.9853000040000026 Fe 0.7124999759999966 0.2500000000000000 0.0146999959999974 Fe 0.2125000059999991 0.2500000000000000 0.4853000040000026 Fe 0.7875000240000034 0.7500000000000000 0.5146999959999974 O 0.1114000009999998 0.7500000000000000 0.7542999980000005 O 0.8885999920000032 0.2500000000000000 0.2457000019999995 O 0.3885999920000032 0.2500000000000000 0.2542999980000005 O 0.6114000079999968 0.7500000000000000 0.7457000019999995 O 0.4663999970000035 0.7500000000000000 0.1623000060000024 O 0.5335999730000012 0.2500000000000000 0.8377000090000024 O 0.0336000029999965 0.2500000000000000 0.6622999909999976 O 0.9664000269999988 0.7500000000000000 0.3377000090000024 O 0.1753000020000002 0.9433000089999979 0.3102000060000023 O 0.8246999979999998 0.0566999910000021 0.6898000240000002 O 0.3246999979999998 0.0566999910000021 0.8101999759999998 O 0.6753000020000002 0.9433000089999979 0.1897999939999977 O 0.8246999979999998 0.4433000089999979 0.6898000240000002 O 0.1753000020000002 0.5566999910000021 0.3102000060000023 O 0.6753000020000002 0.5566999910000021 0.1897999939999977 O 0.3246999979999998 0.4433000089999979 0.8101999759999998 K_POINTS (crystal) 40 0.00000000 0.00000000 0.00000000 2.500000e-02 0.00000000 0.00000000 0.20000000 2.500000e-02 0.00000000 0.00000000 0.40000000 2.500000e-02 0.00000000 0.00000000 0.60000000 2.500000e-02 0.00000000 0.00000000 0.80000000 2.500000e-02 0.00000000 0.25000000 0.00000000 2.500000e-02 0.00000000 0.25000000 0.20000000 2.500000e-02 0.00000000 0.25000000 0.40000000 2.500000e-02 0.00000000 0.25000000 0.60000000 2.500000e-02 0.00000000 0.25000000 0.80000000 2.500000e-02 0.00000000 0.50000000 0.00000000 2.500000e-02 0.00000000 0.50000000 0.20000000 2.500000e-02 0.00000000 0.50000000 0.40000000 2.500000e-02 0.00000000 0.50000000 0.60000000 2.500000e-02 0.00000000 0.50000000 0.80000000 2.500000e-02 0.00000000 0.75000000 0.00000000 2.500000e-02 0.00000000 0.75000000 0.20000000 2.500000e-02 0.00000000 0.75000000 0.40000000 2.500000e-02 0.00000000 0.75000000 0.60000000 2.500000e-02 0.00000000 0.75000000 0.80000000 2.500000e-02 0.50000000 0.00000000 0.00000000 2.500000e-02 0.50000000 0.00000000 0.20000000 2.500000e-02 0.50000000 0.00000000 0.40000000 2.500000e-02 0.50000000 0.00000000 0.60000000 2.500000e-02 0.50000000 0.00000000 0.80000000 2.500000e-02 0.50000000 0.25000000 0.00000000 2.500000e-02 0.50000000 0.25000000 0.20000000 2.500000e-02 0.50000000 0.25000000 0.40000000 2.500000e-02 0.50000000 0.25000000 0.60000000 2.500000e-02 0.50000000 0.25000000 0.80000000 2.500000e-02 0.50000000 0.50000000 0.00000000 2.500000e-02 0.50000000 0.50000000 0.20000000 2.500000e-02 0.50000000 0.50000000 0.40000000 2.500000e-02 0.50000000 0.50000000 0.60000000 2.500000e-02 0.50000000 0.50000000 0.80000000 2.500000e-02 0.50000000 0.75000000 0.00000000 2.500000e-02 0.50000000 0.75000000 0.20000000 2.500000e-02 0.50000000 0.75000000 0.40000000 2.500000e-02 0.50000000 0.75000000 0.60000000 2.500000e-02 0.50000000 0.75000000 0.80000000 2.500000e-02 -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Fri Mar 24 10:47:29 2017 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Fri, 24 Mar 2017 09:47:29 +0000 Subject: [Wannier] Error cannot remap grid on k-point list In-Reply-To: References: Message-ID: <6D88660C-441A-41A7-88EB-32C7F46EC043@materials.ox.ac.uk> Oier, I think the tetrahedron method in PWSCF requires the k-point to be generated using the ?automatic? option. Despite the fact that you have given it a regular grid that should (in theory) work I suspect the code isn?t able to figure this out. So just change the occupation method to smearing for the nscf part - you aren?t going to the use the occupations anyhow. Jonathan On 24 Mar 2017, at 08:46, Oier Arcelus wrote: > Dear All, > > I know that this issue have already been discussed, but I could not extract any information that could help me, so I decided to post the issue I had. > > The thing is that if I do a scf calculation with automatic k-points '2 4 5 0 0 0' the calculation runs perfectly fine, and the bandstructure and DOS (nscf with automatic k-points) that I get are totally correct. However when I want to extract the wannier functions, I know that the atomic positions, k_points and everything must be extactly the same in both the pw-calculation and in the wannier90 inputs. For this, I run a nscf calculation with the kpoint list that is generated from running the perl script kmesh.pl with kpoint 2 4 5, and I include them all using K_POINTS {crystal} card. When I run the calculation I get an error in routine tetrahedra (I'm using the tetrahedron method) saying 'Error cannot remap grid on k-point list'. I've activated the nosym = .true. tag to see if that could be the problem but the error message keeps appearing. I've also inspected the 18 irreducible k-points from the scf calculation and they look consistent with those generated by the script (not irreducible). I paste the input file above. Any help and suggestion will be much appreciated. > > &control > calculation='nscf' > restart_mode='from_scratch', > disk_io='low' > pseudo_dir='/home/upf_files', > outdir='./' > prefix='pnma.scf' > tstress = .false. > tprnfor = .false. > nstep = 0 > / > &system > ibrav = 8 > A = 10.3936 > B = 6.1977 > C = 4.9357 > cosAB = 0.0 > cosBC = 0.0 > cosAC = 0.0 > nat= 28 > ntyp= 4 > ecutwfc = 90 > ecutrho = 1080 > nosym = .true. > nbnd = 170 > occupations='tetrahedra' > nspin = 1 > / > &electrons > electron_maxstep = 100 > conv_thr = 1.0D-7 > diagonalization='david' > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Na 23.0 Na.pz-spn-rrkjus_psl.0.2.UPF > P 31.0 P.pz-n-rrkjus_psl.0.1.UPF > Fe 56.0 Fe.pz-spn-rrkjus_psl.0.2.1.UPF > O 16.0 O.pz-n-rrkjus_psl.0.1.UPF > ATOMIC_POSITIONS (crystal) > Na 0.0000000000000000 0.0000000000000000 0.0000000000000000 > Na 0.5000000000000000 0.0000000000000000 0.5000000000000000 > Na 0.0000000000000000 0.5000000000000000 0.0000000000000000 > Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 > P 0.1077999990000009 0.7500000000000000 0.4419000150000016 > P 0.8921999929999984 0.2500000000000000 0.5580999849999984 > P 0.3921999929999984 0.2500000000000000 0.9419000150000016 > P 0.6078000070000016 0.7500000000000000 0.0580999849999984 > Fe 0.2874999940000009 0.7500000000000000 0.9853000040000026 > Fe 0.7124999759999966 0.2500000000000000 0.0146999959999974 > Fe 0.2125000059999991 0.2500000000000000 0.4853000040000026 > Fe 0.7875000240000034 0.7500000000000000 0.5146999959999974 > O 0.1114000009999998 0.7500000000000000 0.7542999980000005 > O 0.8885999920000032 0.2500000000000000 0.2457000019999995 > O 0.3885999920000032 0.2500000000000000 0.2542999980000005 > O 0.6114000079999968 0.7500000000000000 0.7457000019999995 > O 0.4663999970000035 0.7500000000000000 0.1623000060000024 > O 0.5335999730000012 0.2500000000000000 0.8377000090000024 > O 0.0336000029999965 0.2500000000000000 0.6622999909999976 > O 0.9664000269999988 0.7500000000000000 0.3377000090000024 > O 0.1753000020000002 0.9433000089999979 0.3102000060000023 > O 0.8246999979999998 0.0566999910000021 0.6898000240000002 > O 0.3246999979999998 0.0566999910000021 0.8101999759999998 > O 0.6753000020000002 0.9433000089999979 0.1897999939999977 > O 0.8246999979999998 0.4433000089999979 0.6898000240000002 > O 0.1753000020000002 0.5566999910000021 0.3102000060000023 > O 0.6753000020000002 0.5566999910000021 0.1897999939999977 > O 0.3246999979999998 0.4433000089999979 0.8101999759999998 > K_POINTS (crystal) > 40 > 0.00000000 0.00000000 0.00000000 2.500000e-02 > 0.00000000 0.00000000 0.20000000 2.500000e-02 > 0.00000000 0.00000000 0.40000000 2.500000e-02 > 0.00000000 0.00000000 0.60000000 2.500000e-02 > 0.00000000 0.00000000 0.80000000 2.500000e-02 > 0.00000000 0.25000000 0.00000000 2.500000e-02 > 0.00000000 0.25000000 0.20000000 2.500000e-02 > 0.00000000 0.25000000 0.40000000 2.500000e-02 > 0.00000000 0.25000000 0.60000000 2.500000e-02 > 0.00000000 0.25000000 0.80000000 2.500000e-02 > 0.00000000 0.50000000 0.00000000 2.500000e-02 > 0.00000000 0.50000000 0.20000000 2.500000e-02 > 0.00000000 0.50000000 0.40000000 2.500000e-02 > 0.00000000 0.50000000 0.60000000 2.500000e-02 > 0.00000000 0.50000000 0.80000000 2.500000e-02 > 0.00000000 0.75000000 0.00000000 2.500000e-02 > 0.00000000 0.75000000 0.20000000 2.500000e-02 > 0.00000000 0.75000000 0.40000000 2.500000e-02 > 0.00000000 0.75000000 0.60000000 2.500000e-02 > 0.00000000 0.75000000 0.80000000 2.500000e-02 > 0.50000000 0.00000000 0.00000000 2.500000e-02 > 0.50000000 0.00000000 0.20000000 2.500000e-02 > 0.50000000 0.00000000 0.40000000 2.500000e-02 > 0.50000000 0.00000000 0.60000000 2.500000e-02 > 0.50000000 0.00000000 0.80000000 2.500000e-02 > 0.50000000 0.25000000 0.00000000 2.500000e-02 > 0.50000000 0.25000000 0.20000000 2.500000e-02 > 0.50000000 0.25000000 0.40000000 2.500000e-02 > 0.50000000 0.25000000 0.60000000 2.500000e-02 > 0.50000000 0.25000000 0.80000000 2.500000e-02 > 0.50000000 0.50000000 0.00000000 2.500000e-02 > 0.50000000 0.50000000 0.20000000 2.500000e-02 > 0.50000000 0.50000000 0.40000000 2.500000e-02 > 0.50000000 0.50000000 0.60000000 2.500000e-02 > 0.50000000 0.50000000 0.80000000 2.500000e-02 > 0.50000000 0.75000000 0.00000000 2.500000e-02 > 0.50000000 0.75000000 0.20000000 2.500000e-02 > 0.50000000 0.75000000 0.40000000 2.500000e-02 > 0.50000000 0.75000000 0.60000000 2.500000e-02 > 0.50000000 0.75000000 0.80000000 2.500000e-02 > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ From m786g at live.co.uk Mon Mar 27 12:49:59 2017 From: m786g at live.co.uk (Mohammed Ghadiyali) Date: Mon, 27 Mar 2017 10:49:59 +0000 Subject: [Wannier] Extraction of Tight Binding parameters. Message-ID: Hi All, I 'm currently using QE for my calculations. But for further calculations I am planning to use kwant [1]. Kwant is a tight binding software and I require tight binding parameter or hopping parameter. It would be helpful if some one could give a procedure to get these parameters for the wannire 90. Regards and Thanks, Ghadiyali Mohammed Kader, Dept. of Physics, University of Mumbai. Ref: [1]: https://kwant-project.org/ -------------- next part -------------- An HTML attachment was scrubbed... URL: From greschd at phys.ethz.ch Mon Mar 27 13:27:53 2017 From: greschd at phys.ethz.ch (Dominik Gresch) Date: Mon, 27 Mar 2017 13:27:53 +0200 Subject: [Wannier] Extraction of Tight Binding parameters. In-Reply-To: References: Message-ID: <7b012468-51f2-b8dd-64bf-33afb390ea88@phys.ethz.ch> Hi Mohammed, I have implemented a simple tight-binding code (TBmodels) which can interface to both Wannier90 and kwant: http://z2pack.ethz.ch/tbmodels/doc/1.1/ Here's the tutorial how to read from Wannier90 output: http://z2pack.ethz.ch/tbmodels/doc/1.1/tutorial.html#using-wannier90-output And an example how to create a kwant system (as Jupyter notebook): https://github.com/Z2PackDev/TBmodels/tree/master/examples/kwant_interface The procedure for creating the kwant system is as follows: - create a TBmodels model from Wannier90 output - create a kwant lattice from the TBmodels model - define the geometry of the sample within kwant - use TBmodels to set the hopping and on-site parameters for the sample The orbitals are grouped into sub-lattices in kwant by their position. For performance reasons, it might make sense to set the orbital positions explicitly instead of just reading the Wannier positions (to get fewer sublattices). Unfortunately the kwant interface is not yet very extensively tested, so please let me know if you encounter any problems. Best regards, Dominik Gresch On 27.03.2017 12:49, Mohammed Ghadiyali wrote: > > Hi All, > > > I 'm currently using QE for my calculations. But for further > calculations I am planning to use kwant [1]. > > Kwant is a tight binding software and I require tight binding > parameter or hopping parameter. It would be > > helpful if some one could give a procedure to get these parameters for > the wannire 90. > > > Regards and Thanks, > > Ghadiyali Mohammed Kader, > > Dept. of Physics, > > University of Mumbai. > > > Ref: > > [1]: https://kwant-project.org/ > > > > > > _______________________________________________ > 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 chwolf at postech.ac.kr Mon Mar 27 17:27:20 2017 From: chwolf at postech.ac.kr (=?ks_c_5601-1987?B?Q2hyaXN0b3BoIFdvbGYovcW80sDnsPjH0LD6KQ==?=) Date: Mon, 27 Mar 2017 15:27:20 +0000 Subject: [Wannier] Problem with disentanglement Message-ID: Dear all! I am facing some problems with disentanglement using QE6.0 My system is a cubic perovskite CsPbBr3. I calculated nscf with 44 bands (22 valence and equal number of unoccupied bands). I first calculated the pdos to identify the contributions of orbitals to the bands (fatband representation); the output is as below: [cid:image003.png at 01D2A75A.0B80EEA0] Here, I chose Pb(6s,6p)+Br(4p). As test-case I calculate the MLWF of the Pb d-band (located below -12 eV) excluding all bands 6-44 The resulting MLWF look nicely like d-orbitals so I think it is all right there. Now I want to get the same for the bands shown above; as they are not separated well I want to take the ?disentanglement approach? but I think I am doing it wrong; Using this as input: num_wann 12 num_bands 12 begin projections Pb:p !1x3=3 Br:p ! 3x3=9 end projections dis_win_min -15.000 dis_win_max 15.000 dis_froz_min -2.000 dis_froz_max 5.000 I unfortunately get Wanted band : 1 found band : 13 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. Now I tried to move the frozen window a bit but that didn?t change; I also tried to exclude other bands by the exclude_bands keyword excluding all but the above but it didn?t work either. I am relatively new to wannier90 so I appreciate any help! Thank you in advance! Chris Materials Science and Engineering POSTECH university, Korea -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image003.png Type: image/png Size: 65787 bytes Desc: image003.png URL: From m786g at live.co.uk Tue Mar 28 08:19:46 2017 From: m786g at live.co.uk (Mohammed Ghadiyali) Date: Tue, 28 Mar 2017 06:19:46 +0000 Subject: [Wannier] Extraction of Tight Binding parameters. In-Reply-To: <7b012468-51f2-b8dd-64bf-33afb390ea88@phys.ethz.ch> References: , <7b012468-51f2-b8dd-64bf-33afb390ea88@phys.ethz.ch> Message-ID: Hi, Thanks for the answer. If I would get into any issues I will inform you. Regards, Ghadiyali Mohammed Kader ________________________________ From: Dominik Gresch Sent: Monday, March 27, 2017 4:57 PM To: Mohammed Ghadiyali; wannier at quantum-espresso.org Subject: Re: [Wannier] Extraction of Tight Binding parameters. Hi Mohammed, I have implemented a simple tight-binding code (TBmodels) which can interface to both Wannier90 and kwant: http://z2pack.ethz.ch/tbmodels/doc/1.1/ Here's the tutorial how to read from Wannier90 output: http://z2pack.ethz.ch/tbmodels/doc/1.1/tutorial.html#using-wannier90-output And an example how to create a kwant system (as Jupyter notebook): https://github.com/Z2PackDev/TBmodels/tree/master/examples/kwant_interface The procedure for creating the kwant system is as follows: - create a TBmodels model from Wannier90 output - create a kwant lattice from the TBmodels model - define the geometry of the sample within kwant - use TBmodels to set the hopping and on-site parameters for the sample The orbitals are grouped into sub-lattices in kwant by their position. For performance reasons, it might make sense to set the orbital positions explicitly instead of just reading the Wannier positions (to get fewer sublattices). Unfortunately the kwant interface is not yet very extensively tested, so please let me know if you encounter any problems. Best regards, Dominik Gresch On 27.03.2017 12:49, Mohammed Ghadiyali wrote: Hi All, I 'm currently using QE for my calculations. But for further calculations I am planning to use kwant [1]. Kwant is a tight binding software and I require tight binding parameter or hopping parameter. It would be helpful if some one could give a procedure to get these parameters for the wannire 90. Regards and Thanks, Ghadiyali Mohammed Kader, Dept. of Physics, University of Mumbai. Ref: [1]: https://kwant-project.org/ _______________________________________________ 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 oarcelus at hotmail.com Wed Mar 29 09:04:25 2017 From: oarcelus at hotmail.com (Oier Arcelus) Date: Wed, 29 Mar 2017 07:04:25 +0000 Subject: [Wannier] Problem Symmetry Adapted WFs Message-ID: Dear All, I am trying to calculate symmetry adapted wannier functions in order to get my wannier functions of a concrete subset of bands centered at the exact atomic positions. I run pw2wannier and get the .amn .dmn. mmn. and .eig files, and then run wannier.x with the site_symmetry = .true. tag. When I calculate the interpolated band structure the match is almost perfect with the original bandstructure. However when I plot the wannier functions, both symmetry- and non-symmetry adapted wannier functions look almost the same, and indeed the centers of my WFs are not the same as the atomic positions in the symmetry adapted case. Looking at the output file it looks like wannier90 is considering the symmetry of the structure, but then the wannier centres are misplaced. Am I missing something? Best regards, Oier. -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Wed Mar 29 13:28:18 2017 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Wed, 29 Mar 2017 11:28:18 +0000 Subject: [Wannier] Problem with disentanglement In-Reply-To: References: Message-ID: Dear Christoph, The input parameter num_bands should be equal to the number of rows/columns in the overlap matrix M_{mn}(k,b) matrix that is fed into Wannier90. In the case of the 5 isolated d-orbitals, presumably you set exclude_bands = 6-44 then computed the 5x5 M matrix at each (k,b), and used num_wann=5 (and num_bands=5). Here there is no disentanglement as you are computing 5 WFs from 5 isolated bands. Now that you want to wannierise the other bands, you need the full M matrix (or at least with only bands 1-5 excluded, for example). So you need to recalculate M, and set num_bands appropriately. Then you?ll have something like num_wann=12, num_bands=44 (if you?ve not excluded the d states), and the code will try to disentangle and wannierise. Hope this helps, Arash ? Arash Mostofi ? www.mostofigroup.org Director, Thomas Young Centre @Imperial Imperial College London On 27 Mar 2017, at 16:27, Christoph Wolf(??????) > wrote: Dear all! I am facing some problems with disentanglement using QE6.0 My system is a cubic perovskite CsPbBr3. I calculated nscf with 44 bands (22 valence and equal number of unoccupied bands). I first calculated the pdos to identify the contributions of orbitals to the bands (fatband representation); the output is as below: Here, I chose Pb(6s,6p)+Br(4p). As test-case I calculate the MLWF of the Pb d-band (located below -12 eV) excluding all bands 6-44 The resulting MLWF look nicely like d-orbitals so I think it is all right there. Now I want to get the same for the bands shown above; as they are not separated well I want to take the ?disentanglement approach? but I think I am doing it wrong; Using this as input: num_wann 12 num_bands 12 begin projections Pb:p !1x3=3 Br:p ! 3x3=9 end projections dis_win_min -15.000 dis_win_max 15.000 dis_froz_min -2.000 dis_froz_max 5.000 I unfortunately get Wanted band : 1 found band : 13 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. Now I tried to move the frozen window a bit but that didn?t change; I also tried to exclude other bands by the exclude_bands keyword excluding all but the above but it didn?t work either. I am relatively new to wannier90 so I appreciate any help! Thank you in advance! Chris Materials Science and Engineering POSTECH university, Korea _______________________________________________ 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 m786g at live.co.uk Fri Mar 31 10:19:20 2017 From: m786g at live.co.uk (Mohammed Ghadiyali) Date: Fri, 31 Mar 2017 08:19:20 +0000 Subject: [Wannier] Defining projections for a system Message-ID: Hi All, I 'm trying to learn, how to use Wannier90 interface with Quantum ESPRESSO. The tutorial provided is great but I 'm not able to understand as how to define the projections for a given system. Is there any general guide lines or rules to follow. What as of now I understood is that the projections help to converge the system, but that it self is a question of how? Regards, Ghadiyali Mohammed Kader, University of Mumbai. -------------- next part -------------- An HTML attachment was scrubbed... URL: