Re: [Wannier] Exiting....... kmesh_get_automatic

thin unit cells. The default value is 36. Probably you are using an older version that has a lower default value. Try setting search_shells=36 or 50 or increase it until the problem is solved Regards, Stepan Tsirkin > On 18 May 2020, at 10:02, Zafer Kandemir <mailto:zaferk

Re: [Wannier] Wannier Digest, Vol 148, Issue 6

opic_task" . I will fix this soon on github. Also in case if you are not very happy with the speed of the calculation, you might have a look at wannier-berri project:https://github.com/stepan-tsirkin/wannier-berri which has that functionality and improved performance. For any questions about i

[Wannier] Manuscript on WannierBerri

m also happy to receive any response on the manuscript, if anything is not clear, or you finds typos, that will be corrected in future revisions. Thank you for your attention, Stepan Tsirkin ___ Wannier mailing list Wannier@lists.quantum-espresso.org

Re: [Wannier] Stars in sum of centres

Dear Minkyu, This is not a problem. Just there are too few digits reserved to write a 3digit negative number. Regards, Stepan. > On 2 Jun 2020, at 03:35, 박민규 > wrote: > > Minky ___ Wannier mailing list

Re: [Wannier] Problem reading *.mmn file

Dear Juanjo, the .mmn should contain Nbands*Nbands*Nkpoints*Nnb, where Nnb in your case is 6 (number of neighbours in k-space) As a guess, did you use nosym=.true. in the nscf calculation of pwscf ? If not, then only the symmetry-irreducible kpoints were stored, not the full grid. How big is

Re: [Wannier] Spin Hall conductivity

Dear Bipin, First of all, I guess you have a typo in the message subject, example 18 is about anomalous Hall conductivity (AHC), not spin Hall. Usually AHC needs a dense grid of k-points to converge, most probably the grid  25x25x25 form example18 is too far from convergence.  With a more

Re: [Wannier] Wannier function under applied electric field

Dear Chandan, Sure, the electrons interact with the electric field, and hence the Wannier functions shift. In other words, the field breaks the symmetry the pins the centers of the WFs to the atoms.  There is not option to fix the center precisely. However, It is suspicious that the spread

Re: [Wannier] Recreating radial wavefunctions from pw2wannier90 or wannier90 outputs

Dear  Erica, dear Lorenzo, just to add to what Lorenzo said: * as far as I know mostly the PAW coded write the pseudo-wavefunction into the UNK files, therefore the number of nodes cannot be reproduced in Wannier functions. At least it is true for  VASP and QuantumEspresso. The

Re: [Wannier] Expanding wannier Hamiltonian of the unit cell to that of the supercell

Wanniertools http://www.wanniertools.com/ may be useful. Regards, Stepan Tsirkin, University of Zurich. P.S. (I think it is a rule of this mailing list to specify your affiliation ) On 28.01.21 08:07, Kenan Song wrote: Dear All, I extracted the wannier Hamiltonian for a 2D system after

Re: [Wannier] Queries regarding Berry curvature dipole

/prb/abstract/10.1103/PhysRevB.97.035158 I am not sure if/why the kslice module evaluates it as negative. The degenreracy is not considered without SOC, so only one spin channel is calculated, and one has to multiply the result by 2 to restore spin degeneracy. Regards, Stepan Tsirkin

Re: [Wannier] [SUSPECT ATTACHMENT REMOVED] SCDM error- No Gamma point found

lps. Best, Stepan Tsirkin, University of Zurich. On 08.06.21 01:42, Roxana Morton wrote: Dear QE and Wannier90 users, I am experiencing an issue when I try to run pw2wannier.x where I get the following error message. I am using QE 6.5 and my workflow is attached. from compute_amn : error #

Re: [Wannier] Problem in getting the wannier function in hexagonal BN mono layer.

? Please, study the orbital character of your DFT bands, and choose proper projections. probably, you need to add s bands here. Regards, Stepan Tsirkin, University of Zurich, https://wannier-berri.org. On 20.05.21 08:52, Bikash Patra wrote: Dear experts, I want to calculate the wannier

[Wannier] Use of shifted ab initio k-grids

a warning, and mention this in the user manual? What is your opinion? Or does someone of you regularly use shifted grids and that makes no practical problems?  What is your experience? Best Regards, Stepan Tsirkin, University of Zurich. ___ Wannier

Re: [Wannier] Enquiry about the Failure in Wannierization Calculation

-200. Regards, Stepan Tsirkin, University of Zurich. http://wannier-berri.org On 01.04.21 10:49, Kenan Song wrote: Dear All, Can I ask a question? I am running the wannierization now and it could be done successfully with the following parameter settings in the wannier90.win file. num_wann

Re: [Wannier] How to resolve the issue "wannier90.uHu has not the right number of bands" which arise during the calculation of orbital magnetic moment using postwannier90?

Hi Abid, did you use uHu_formatted=True in Wannier90 ?  or, remove the formatted=uHu tag to have it as a binary. Will it work this way? If that does not solve the problem, may be a bug in WannierBerri, please post a message on the corresponding list:

Re: [Wannier] Deducing weight of the Wannier function.

functions decay exponentially for large radius, not exp(-r^2). And simetimes thety decay only algebraically. Also for p and f states the WF is actually zero at the center. Regards, Stepan Tsirkin. University of Zurich. http://wannier-berri.org пн, 1 мар. 2021 г., 16:25 : > Hello, > > I

Re: [Wannier] How to calculate the Berry curvature in 3D density-plot like view instead of 2D line curve

the WannierBerri package, see wannier-berri.org Regards, Stepan Tsirkin, University of Zürich. ср, 17 февр. 2021 г., 06:49 Abid Rehman : > Hi all, > Usually, wannier90 calculates the Berry curvature in terms of line plot. I > want to get the Berry curvature plot over the whole BZ. In other w

[Wannier] Postdoc position on the development and application of Wannier-function methods (San Sebastian, Spain)

to the interested candidates. Regards, Stepan Tsirkin. https://psi-k.net/jobs/postdoc-position-on-the-development-and-applicatio/ <https://psi-k.net/jobs/postdoc-position-on-the-development-and-applicatio/> The Centro de Fisica de Materiales is searching for a postdoctoral researcher t

Re: [Wannier] Query about wannier90 calculations on disordered supercell

Dear Mouyang, As I understand, there is no fundamental obstruction to make the k-mesh 1x1x1, So you will have a Gamma-only sampling. Although I do not have experience in that. Did you try that, and did you come across some difficulties? Best Regards, Stepan On 26.10.23 05:15, Mouyang

Re: [Wannier] 回复: Query about wannier90 calculations on disordered supercell

on transport by other means? Really appreciate your advice and help! Best regards, Mouyang *发件人:* Stepan Tsirkin *发送时间:* 2023年10月27日 20:42 *收件人:* Mouyang Cheng ; wannier@lists.quantum-espresso.org *主题:* Re: [Wannier] Query

Re: [Wannier] Finding Berry curvature in BZ

Dear Vahid, In Wannier90 you can study Berry curvature slice-by-slice using the kslice module (see user guide) Also, more ways of tabulating Berry curvature can be found in the wannierberri package