[Wannier] Wannier Digest, Vol 101, Issue 5

[Altaf Ur Rahman]

Dear All
I am new user  to wannier using Quantum espresso 5.3.0. I tried
"example16-withqe"  given in the wannier90, I do the step wise calculation
given in the manual but it gives me the error message in step 4 i.e
"*pw2wannier90.x
<Si.pw2wan> pw2wan.out* "
  "Error in routine pw2wannier90 (64):
   Wrong number of k-points"

 I check my wannier90 it is successfully installed. Pleas help me in that
step

So many many thanks in advance

Best Regards
Altaf Ur Rahman
PhD Student
Computational Condensed Matter Physics
Quiad-i-Azam University Islamabad,
Pakistan

On Fri, Jun 17, 2016 at 8:59 AM, <wannier-request at quantum-espresso.org>
wrote:

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> Today's Topics:
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>    1. Enquiry about Convergence and Projection Centre (Kenan Song)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 17 Jun 2016 08:59:32 +0000
> From: Kenan Song <kenan.song at icn2.cat>
> To: "wannier at quantum-espresso.org" <wannier at quantum-espresso.org>
> Subject: [Wannier] Enquiry about Convergence and Projection Centre
> Message-ID: <202082f66acc4f47a57abb94fc2daea1 at msm002.icn2.net>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear All,
>
> I am doing the wannierization in order to get the Hamiltonian based on
> wannier basis sets, which is localized on the atom. May I make some general
> enquiries?
>
> In my calculation, I did not set up conv_window nor conv_tol flags in the
> seedname.win file. After the calculation done, I found the band structure
> perfectly matched that gained by Quantum Espresso. I upload my results into
> the attachment so that you could refer to it. I checked the convergence of
> the spread in each iteration in the seedname.wout file and found the
> following information in the last iteration step.
>
> Sum of centres and spreads (105.100061,219.889174,787.360585 )
>  566.02278059
>
> 1000    -0.429E+00     7.0179531852      566.0228135363    2571.04  <--
> CONV
>         O_D=     43.7907605 O_OD=    225.4234544 O_TOT=    566.0228135
> <-- SPRD
>  Delta: O_D= -0.2982138E+00 O_OD= -0.1308025E+00 O_TOT= -0.4290163E+00 <--
> DLTA
>
> Regarding the convergence issue, I am not sure whether my calculation is
> reliable; though I got band structure perfectly match. Would anyone tell me
> whether I should set up conv_window and conv_tol flags in seedname.win file
> or not? If I should, what value people usually use for conv_tol? Thank you.
>
> My another enquiry is that should I set up guiding_centres = true in the
> seedname.win file if I am not sure where the exact projection centre is. I
> am doing non-collinear calculation (spin-orbit coupling) and I found that
> wannier90 code could not plot wannier functions for such calculation. Is
> there any way to determine the correct projection centre?
>
> On the other hand, is it possible to calculate the band structure within a
> certain smaller energy window (for instance -2 eV ~ 2 eV) by Quantum
> espresso, rather than within the whole energy span (-12 eV ~6 eV)? I
> apologise, if I ask something stupid.
>
> Any help will be appreciated.
>
> Kind regards,
>
> Kenan Song
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