From ayhdnas06 at gmail.com Fri Dec 2 06:57:52 2016 From: ayhdnas06 at gmail.com (Sandhya Chintalapati) Date: Fri, 2 Dec 2016 13:57:52 +0800 Subject: [Wannier] postw90.x for spin hall conductivity Message-ID: Dear Wannier members, Could you please tell me if postw90.x is available to calculate spin hall conductivity. I have seen there is a postw90.x for anomalous hall conductivity for quantum espresso. But I am not sure whether it can find SHC accurately. Please suggest me what can be done in this regard. Thank you. Best Regards, Sandhya. -------------- next part -------------- An HTML attachment was scrubbed... URL: From aharbil at gmail.com Sat Dec 3 21:54:59 2016 From: aharbil at gmail.com (Youssef Aharbil) Date: Sat, 3 Dec 2016 20:54:59 +0000 Subject: [Wannier] Reciprocal vectors in wannier90 vs Quantum espresso Message-ID: Dear All, I have noticed that the reciprocal vectors computed via wannnier90 and quantum espresso (QE) are different***, which means that the Kpath and segment length across the BZ aren't the some for both code though handling the same crystal structure. In order to investigate this issue, I have dug inside the source code of wannier90 and QE and compared the formula used in each code and finally realized the root cause, In fact QE divide the reciprocal vectors by an additional term, the real space vector denominator (den variable in recips.f90), which isn't the case for wannier90 (utility.F90). So, I am really confused, I can manually fix this, but I wanted to share with you. Any suggestions or clues are most welcome. *** Wannier90 header: ------ SYSTEM ------ Lattice Vectors (Ang) a_1 2.784694 -1.607742 4.581610 a_2 0.000000 3.215484 4.581610 a_3 -2.784694 -1.607742 4.581610 Unit Cell Volume: 123.07314 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 1.128164 -0.651347 0.457131 b_2 0.000000 1.302693 0.457131 b_3 -1.128164 -0.651347 0.457131 QE Header: celldm(1)= 10.577485 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.504986 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.497501 -0.287232 0.818530 ) a(2) = ( 0.000000 0.574464 0.818530 ) a(3) = ( -0.497501 -0.287232 0.818530 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.005024 -0.580251 0.407234 ) b(2) = ( 0.000000 1.160501 0.407234 ) b(3) = ( -1.005024 -0.580251 0.407234 ) Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco -------------- next part -------------- An HTML attachment was scrubbed... URL: From aharbil at gmail.com Sun Dec 4 10:15:57 2016 From: aharbil at gmail.com (Youssef Aharbil) Date: Sun, 4 Dec 2016 09:15:57 +0000 Subject: [Wannier] Reciprocal vectors in wannier90 vs Quantum espresso In-Reply-To: <34B43D23-AE3C-4020-901F-7B5B61E92265@fisica.unina.it> References: <34B43D23-AE3C-4020-901F-7B5B61E92265@fisica.unina.it> Message-ID: Dear Giovanni, I got it, Thank you for the clarification and have a nice week-end. Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco 2016-12-03 22:26 GMT+00:00 Giovanni Cantele < giovanni.cantele at fisica.unina.it>: > they are the same but printed in different units, Wannier90 in Ang^-1, QE > in 2*pi/a units. > > If you multiply the QE reciprocal vectors by 2*pi/a = 2*pi/alat = 2 * pi / > (10.577485*0.529177) Ang^-1 = 1.1225262 Ang^-1 you exactly get the > Wannier90 ones. > > Giovanni > > > On 3 Dec 2016, at 21:54, Youssef Aharbil wrote: > > Dear All, > > I have noticed that the reciprocal vectors computed via wannnier90 and > quantum espresso (QE) are different***, which means that the Kpath and > segment length across the BZ aren't the some for both code though handling > the same crystal structure. > > > > In order to investigate this issue, I have dug inside the source code of > wannier90 and QE and compared the formula used in each code and finally > realized the root cause, In fact QE divide the reciprocal vectors by an > additional term, the real space vector denominator (den variable in > recips.f90), which isn't the case for wannier90 (utility.F90). > > So, I am really confused, I can manually fix this, but I wanted to share > with you. > Any suggestions or clues are most welcome. > > > *** > Wannier90 header: > > ------ > SYSTEM > ------ > > Lattice Vectors (Ang) > a_1 2.784694 -1.607742 4.581610 > a_2 0.000000 3.215484 4.581610 > a_3 -2.784694 -1.607742 4.581610 > > Unit Cell Volume: 123.07314 (Ang^3) > > Reciprocal-Space Vectors (Ang^-1) > b_1 1.128164 -0.651347 0.457131 > b_2 0.000000 1.302693 0.457131 > b_3 -1.128164 -0.651347 0.457131 > > > QE Header: > > celldm(1)= 10.577485 celldm(2)= 0.000000 celldm(3)= 0.000000 > celldm(4)= 0.504986 celldm(5)= 0.000000 celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( 0.497501 -0.287232 0.818530 ) > a(2) = ( 0.000000 0.574464 0.818530 ) > a(3) = ( -0.497501 -0.287232 0.818530 ) > > reciprocal axes: (cart. coord. in units 2 pi/alat) > b(1) = ( 1.005024 -0.580251 0.407234 ) > b(2) = ( 0.000000 1.160501 0.407234 ) > b(3) = ( -1.005024 -0.580251 0.407234 ) > > > Youssef Aharbil, > Laboratory of Physics and Chemistry of Materials > Faculty of sciences Ben msik, Casablanca > Morocco > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > -- ????? ??? ??????? ???? ?????? -------------- next part -------------- An HTML attachment was scrubbed... URL: From nicola.marzari at epfl.ch Sun Dec 4 14:14:20 2016 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Sun, 4 Dec 2016 14:14:20 +0100 Subject: [Wannier] Reciprocal vectors in wannier90 vs Quantum espresso In-Reply-To: References: Message-ID: Dear Youssef, the vectors seems to me to be the same - Wannier 90 writes those in units of 1/Angstrom, while QE writes them in units of 2 pi/alat, where alat is celldm(1), and it is in Bohr. So e.g. the z component of b2 is 0.457131 1/Ang in Wannier90, and is 0.407234 in QE. Now, 0.407234 * 2 * pi / 10.577485 gives 0.2419031 1/Bohr, that is exactly 0.457131 1/Ang (1 Bohr = 0.529177 Ang) nicola On 03/12/2016 21:54, Youssef Aharbil wrote: > Dear All, > > I have noticed that the reciprocal vectors computed via wannnier90 and > quantum espresso (QE) are different***, which means that the Kpath and > segment length across the BZ aren't the some for both code though > handling the same crystal structure. > > > > In order to investigate this issue, I have dug inside the source code of > wannier90 and QE and compared the formula used in each code and finally > realized the root cause, In fact QE divide the reciprocal vectors by an > additional term, the real space vector denominator (den variable in > recips.f90), which isn't the case for wannier90 (utility.F90). > > So, I am really confused, I can manually fix this, but I wanted to share > with you. > Any suggestions or clues are most welcome. > > > *** > Wannier90 header: > > ------ > SYSTEM > ------ > > Lattice Vectors (Ang) > a_1 2.784694 -1.607742 4.581610 > a_2 0.000000 3.215484 4.581610 > a_3 -2.784694 -1.607742 4.581610 > > Unit Cell Volume: 123.07314 (Ang^3) > > Reciprocal-Space Vectors (Ang^-1) > b_1 1.128164 -0.651347 0.457131 > b_2 0.000000 1.302693 0.457131 > b_3 -1.128164 -0.651347 0.457131 > > > QE Header: > > celldm(1)= 10.577485 celldm(2)= 0.000000 celldm(3)= 0.000000 > celldm(4)= 0.504986 celldm(5)= 0.000000 celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( 0.497501 -0.287232 0.818530 ) > a(2) = ( 0.000000 0.574464 0.818530 ) > a(3) = ( -0.497501 -0.287232 0.818530 ) > > reciprocal axes: (cart. coord. in units 2 pi/alat) > b(1) = ( 1.005024 -0.580251 0.407234 ) > b(2) = ( 0.000000 1.160501 0.407234 ) > b(3) = ( -1.005024 -0.580251 0.407234 ) > > > Youssef Aharbil, > Laboratory of Physics and Chemistry of Materials > Faculty of sciences Ben msik, Casablanca > Morocco > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project From aharbil at gmail.com Sun Dec 4 23:34:22 2016 From: aharbil at gmail.com (Youssef Aharbil) Date: Sun, 04 Dec 2016 22:34:22 +0000 Subject: [Wannier] Reciprocal vectors in wannier90 vs Quantum espresso In-Reply-To: References: Message-ID: Dear Nicola, Thank you for your answer, I am really fond of wannier90, it's a real piece of art. ?? ?????? ? ??????? ???? ??:?? Nicola Marzari ???: > > > Dear Youssef, > > the vectors seems to me to be the same - Wannier 90 writes those in units > of 1/Angstrom, while QE writes them in units of 2 pi/alat, where alat is > celldm(1), and it is in Bohr. So e.g. the z component of > b2 is 0.457131 1/Ang in Wannier90, and is 0.407234 in QE. Now, > > 0.407234 * 2 * pi / 10.577485 gives 0.2419031 1/Bohr, that is > exactly 0.457131 1/Ang (1 Bohr = 0.529177 Ang) > > nicola > > > On 03/12/2016 21:54, Youssef Aharbil wrote: > > Dear All, > > > > I have noticed that the reciprocal vectors computed via wannnier90 and > > quantum espresso (QE) are different***, which means that the Kpath and > > segment length across the BZ aren't the some for both code though > > handling the same crystal structure. > > > > > > > > In order to investigate this issue, I have dug inside the source code of > > wannier90 and QE and compared the formula used in each code and finally > > realized the root cause, In fact QE divide the reciprocal vectors by an > > additional term, the real space vector denominator (den variable in > > recips.f90), which isn't the case for wannier90 (utility.F90). > > > > So, I am really confused, I can manually fix this, but I wanted to share > > with you. > > Any suggestions or clues are most welcome. > > > > > > *** > > Wannier90 header: > > > > ------ > > SYSTEM > > ------ > > > > Lattice Vectors (Ang) > > a_1 2.784694 -1.607742 4.581610 > > a_2 0.000000 3.215484 4.581610 > > a_3 -2.784694 -1.607742 4.581610 > > > > Unit Cell Volume: 123.07314 (Ang^3) > > > > Reciprocal-Space Vectors (Ang^-1) > > b_1 1.128164 -0.651347 0.457131 > > b_2 0.000000 1.302693 0.457131 > > b_3 -1.128164 -0.651347 0.457131 > > > > > > QE Header: > > > > celldm(1)= 10.577485 celldm(2)= 0.000000 celldm(3)= 0.000000 > > celldm(4)= 0.504986 celldm(5)= 0.000000 celldm(6)= 0.000000 > > > > crystal axes: (cart. coord. in units of alat) > > a(1) = ( 0.497501 -0.287232 0.818530 ) > > a(2) = ( 0.000000 0.574464 0.818530 ) > > a(3) = ( -0.497501 -0.287232 0.818530 ) > > > > reciprocal axes: (cart. coord. in units 2 pi/alat) > > b(1) = ( 1.005024 -0.580251 0.407234 ) > > b(2) = ( 0.000000 1.160501 0.407234 ) > > b(3) = ( -1.005024 -0.580251 0.407234 ) > > > > > > Youssef Aharbil, > > Laboratory of Physics and Chemistry of Materials > > Faculty of sciences Ben msik, Casablanca > > Morocco > > > > > > > > > > _______________________________________________ > > Wannier mailing list > > Wannier at quantum-espresso.org > > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > -------------- next part -------------- An HTML attachment was scrubbed... URL: From samuel.ponce at materials.ox.ac.uk Sun Dec 11 21:39:19 2016 From: samuel.ponce at materials.ox.ac.uk (Samuel Ponce) Date: Sun, 11 Dec 2016 20:39:19 +0000 Subject: [Wannier] [SUSPECT ATTACHMENT REMOVED] PW vs Wannier interpolated bandstructure of Silicon Message-ID: <3A5BA94C8ADAC84D9CB77F03C2DEA895EC0E55@MBX04.ad.oak.ox.ac.uk> Dear Wannier team, I have a small question about Wannier90. Somehow I find it very difficult to get very good Wannierization of Silicon. I'm interested in the top of the VB and the bottom of the CB (between G-X). I can get okish one but when I try to improve them, I do not manage. Attach to this email is a comparison between the L-G-X path of Silicon with PW/bands.x (in green) VS Wannier90 in red. As you can see, the Wannier code fail to reproduce the second branch of the CBM (on the right), which is problematic. The wannier seems to have some unphysical oscillation in the CB. Attach to this email are all the file needed to obtain both plots and even the line needed to do the gnuplot (you have to scale them). In each of them I've place a README file with all the steps for convenience. I've also placed the psp. The calculations are very fast. Maybe its something very stupid. So far, I've try: - increasing the nscf grid (you can see a comparison between 8x8x8 and 10x10x10 grid. The latest 10x10x10 gives dramatic oscillations) - changing the number of bands - playing with the frozen windows - increasing the number of Wannier iteration Nothing made it better than that. Would you have any suggestions? PS: The lattice parameter is slightly lower (10.17 Bohr) than the DFT one (10.208 Bohr) on purpose but is the same in both case. In the case of the DFT lattice 10.208 similar issues exists but its slightly better. PPS: I also noticed that the Wannierzation was breaking the symmetries. For example doubly degenerate bands along G-X were slightly lifted. As a results, effective masses are quite bad. Is there a way to impose crystal symmetries? Thank you, Samuel -------------- next part -------------- An HTML attachment was scrubbed... URL: From jesse.vaitkus at rmit.edu.au Mon Dec 12 01:31:25 2016 From: jesse.vaitkus at rmit.edu.au (Jesse Vaitkus) Date: Mon, 12 Dec 2016 11:31:25 +1100 Subject: [Wannier] [SUSPECT ATTACHMENT REMOVED] PW vs Wannier interpolated bandstructure of Silicon In-Reply-To: <3A5BA94C8ADAC84D9CB77F03C2DEA895EC0E55@MBX04.ad.oak.ox.ac.uk> References: <3A5BA94C8ADAC84D9CB77F03C2DEA895EC0E55@MBX04.ad.oak.ox.ac.uk> Message-ID: Hello Samuel, unfortunately these problems are not isolated to only you. Several users including myself have had the same problem. I suspect most of it comes from an over eagerness to fit the points as best as possible while getting the most localised wf. While this sounds like what we want, only fitting the eigenvalues means that the description between energy eigenvalues, the bands, like local symmetry and derivatives are not conserved, imposing these properties would likely give a less localised but more 'true' approximant. Unfortunately I don't have a programmatic solution for the authors of w90 but I can tell you a 'hack' to get some of your fits looking better. The first step is to realise that when your dft package plots the bands it is actually doing a non self consistent probing of the energy landscape using your current configuration. If you complete a run with a coarse mesh, you can restart with a fine one (this is often great for large problems with lattice distortions). With this in mind, calculate your converged system with a mesh you like, then take your converged charge density, ionic positions with a large number of kpoints. The eigenvalues you get from this should look a lot like a regular band plot. As w90 tries to fit all of these kpoints exactly you can force it into a more realistic space. Not ideal but it works. Cheers, Jesse Vaitkus On 12/12/2016 7:39 am, "Samuel Ponce" wrote: > Dear Wannier team, > > I have a small question about Wannier90. > > Somehow I find it very difficult to get very good Wannierization of > Silicon. I'm interested in the top of the VB and the bottom of the CB > (between G-X). > > I can get okish one but when I try to improve them, I do not manage. > > Attach to this email is a comparison between the L-G-X path of Silicon > with PW/bands.x (in green) VS Wannier90 in red. > > As you can see, the Wannier code fail to reproduce the second branch of > the CBM (on the right), which is problematic. The wannier seems to have > some unphysical oscillation in the CB. > > Attach to this email are all the file needed to obtain both plots and even > the line needed to do the gnuplot (you have to scale them). In each of them > I've place a README file with all the steps for convenience. I've also > placed the psp. > The calculations are very fast. > > Maybe its something very stupid. > > So far, I've try: > - increasing the nscf grid (you can see a comparison between 8x8x8 and > 10x10x10 grid. The latest 10x10x10 gives dramatic oscillations) > - changing the number of bands > - playing with the frozen windows > - increasing the number of Wannier iteration > > Nothing made it better than that. > > Would you have any suggestions? > > PS: The lattice parameter is slightly lower (10.17 Bohr) than the DFT one > (10.208 Bohr) on purpose but is the same in both case. In the case of the > DFT lattice 10.208 similar issues exists but its slightly better. > > PPS: I also noticed that the Wannierzation was breaking the symmetries. > For example doubly degenerate bands along G-X were slightly lifted. As a > results, effective masses are quite bad. Is there a way to impose crystal > symmetries? > > Thank you, > > Samuel > > > _______________________________________________ > 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 meisam.a63 at gmail.com Mon Dec 12 15:36:21 2016 From: meisam.a63 at gmail.com (Mortaza Aghtar) Date: Mon, 12 Dec 2016 15:36:21 +0100 Subject: [Wannier] Error in routine read_nnkp (1): |xaxis| < eps Message-ID: Dear all, I am trying to calculate the MLWFs for a 2D BN sheet with 71 atoms after an nscf calculation with PWSCF v.5.1.2. I have generated the nnkp file using wannier program but when I use the pw2wannier90.x to read the pw functions I get the error in the subject. In the following you see my win input file. Best regards, Mortaza -- Mortaza Aghtar, Ph.D. Ulm Universit?t Institut f?r Theoretiche Physik Albert-Einstein-Allee 11 89081 Ulm ---------------------------------------------------------------- num_bands = 172 num_wann = 172 num_iter = 100 iprint = 2 num_dump_cycles = 10 num_print_cycles = 10 spinors = true search_shells = 200 !initial guess for the orbitals begin projections random end projections !! To write the Hamiltonian matrix hr_plot = true mp_grid = 10 10 1 begin unit_cell_cart bohr 28.005739152 0.000000 0.000000 -14.002869576 24.253670249 0.000000 0.000000 0.000000 42.008608728 end unit_cell_cart begin atoms_cart ang ... -------------- next part -------------- An HTML attachment was scrubbed... URL: From ni.marc at gmx.de Mon Dec 12 22:34:41 2016 From: ni.marc at gmx.de (=?UTF-8?Q?Marc_H=c3=b6ppner?=) Date: Mon, 12 Dec 2016 22:34:41 +0100 Subject: [Wannier] [SUSPECT ATTACHMENT REMOVED] PW vs Wannier interpolated bandstructure of Silicon In-Reply-To: <3A5BA94C8ADAC84D9CB77F03C2DEA895EC0E55@MBX04.ad.oak.ox.ac.uk> References: <3A5BA94C8ADAC84D9CB77F03C2DEA895EC0E55@MBX04.ad.oak.ox.ac.uk> Message-ID: <8ccbf0ef-2e07-c8b7-dd38-42e962047581@gmx.de> Hi Samuel, the issue is not the wannierization, but the disentanglement of the band structure with respect to your chosen local basis set. Wannier90 uses two steps in order to obtain the Wannier Hamiltonian / Wannier Functions: 1) Disentanglement. 2) Wannierization / Optimization of the local basis set to obtain maximally localized functions. The first step is choosing the number of "effective" bands you are interested in. In case that your bands are not entangled, i.e. the number of local basis orbitals equals the number of bands, you skip this step. In case of entanglement, it is always an approximation to the band structure. Wannier90 tries to obtain an "effective" band structure based on the weights of each Kohn-Sham eigenvalue for your given initial local projections (a simple example: if the expansion of the Kohn-Sham eigenfunction in your local basis is complete, the eigenvalue is taken as it is; however, if some weight is missing other Kohn-Sham eigenvalues have a partial contribution as well and the weighted average of all the eigenvalues with partial weights is taken). You can always circumvent disentanglement by enlarging your basis, i.e. choosing the number of basis orbitals such that they equal the number of bands. The second step is merely a unitary basis transformation, i.e. does not change the band structure at all. However, since the transformations are not limited to on-site basis orbitals only, but are inherently multi-site transformations, you will loose all exact symmetries (especially in conjunction with disentanglement; I once patched w90 v1.2 to on-site transformations only). So, how to proceed in your case? The wannierization is not the problem, but the disentanglement. a) make "clever initial projections" and choose the fixed window wisely in case you want to use disentanglement. b) As Jesse already pointed out, the disentanglement itself has a tricky dependency on k-points. However, more is not necessarily better. -- Kind regards, Marc H?ppner +--------------------------------+ | Scientific Software Specialist | | QuantumWise A/S | | Fruebergvej 3 | | Postbox 4 | | DK-2100 Copenhagen | +--------------------------------+ | DENMARK | +---------+ On 11.12.2016 21:39, Samuel Ponce wrote: > Dear Wannier team, > > I have a small question about Wannier90. > > Somehow I find it very difficult to get very good Wannierization of > Silicon. I'm interested in the top of the VB and the bottom of the CB > (between G-X). > > I can get okish one but when I try to improve them, I do not manage. > > Attach to this email is a comparison between the L-G-X path of Silicon > with PW/bands.x (in green) VS Wannier90 in red. > > As you can see, the Wannier code fail to reproduce the second branch of > the CBM (on the right), which is problematic. The wannier seems to have > some unphysical oscillation in the CB. > > Attach to this email are all the file needed to obtain both plots and > even the line needed to do the gnuplot (you have to scale them). In each > of them I've place a README file with all the steps for convenience. > I've also placed the psp. > The calculations are very fast. > > Maybe its something very stupid. > > So far, I've try: > - increasing the nscf grid (you can see a comparison between 8x8x8 and > 10x10x10 grid. The latest 10x10x10 gives dramatic oscillations) > - changing the number of bands > - playing with the frozen windows > - increasing the number of Wannier iteration > > Nothing made it better than that. > > Would you have any suggestions? > > PS: The lattice parameter is slightly lower (10.17 Bohr) than the DFT > one (10.208 Bohr) on purpose but is the same in both case. In the case > of the DFT lattice 10.208 similar issues exists but its slightly better. > > PPS: I also noticed that the Wannierzation was breaking the symmetries. > For example doubly degenerate bands along G-X were slightly lifted. As a > results, effective masses are quite bad. Is there a way to impose > crystal symmetries? > > Thank you, > > Samuel > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > From ayhdnas06 at gmail.com Tue Dec 13 11:06:02 2016 From: ayhdnas06 at gmail.com (Sandhya Chintalapati) Date: Tue, 13 Dec 2016 18:06:02 +0800 Subject: [Wannier] spin hall conductivity Message-ID: Dear Wannier team, Could you please tell me whether we can get spin hall conductivity from the anomalous hall conductivity that was calculated using quantum espresso with wannier90. I have seen that using wannier90 interface, the AHC can be calculated from berry curvature. Could you please advice me how to get SHC from wannier90 interface?. Thank you. Best Regards, Sandhya. -------------- next part -------------- An HTML attachment was scrubbed... URL: From Elio-Physics at live.com Fri Dec 16 00:48:32 2016 From: Elio-Physics at live.com (Elio Physics) Date: Thu, 15 Dec 2016 23:48:32 +0000 Subject: [Wannier] Problems in choosing disentanglement windows. Message-ID: Dear all, I am trying to obtain the band structure of a system of 42 C atoms. The bands are intercalated and have a complicated form and I am not being able to choose the disentanglement windows. The code is stopping with an error: "Bands less than the number specified in the input file" and whn i increase the bands, the bands become bigger in number than the number specified in the input and the code complains again. is there a criteria to avoid this. How to choose those windows in such a case. OBS: the projection i am using is pz so there has to be 42 wannier functions. Thanks in advance Elio University of Rond. porto velho Brazil -------------- next part -------------- An HTML attachment was scrubbed... URL: