[Wannier] {Virus?} Re: Wannier Digest, Vol 101, Issue 5

Giovanni Pizzi giovanni.pizzi at epfl.ch
Mon Jun 27 09:59:34 CEST 2016


Dear Altaf,

You are actually not running the example16 but a different system...

Anyway, as the error says: the direct lattice you are using in QE and in 
Wannier90 are different.

E.g., celldm(1) is 6.009300 bohr in angstrom and 3.1800000000 in Wannier90.
These two values, after conversion, are similar but not identical. You 
need to put exactly the same value, with at least 7-8 digits precision 
(or use input units in bohr in Wannier90 as explained in the manual, if 
you don't want to convert units by hand).

Best,
Giovanni




On 06/27/2016 09:33 AM, Altaf Ur Rahman wrote:
> Dear Sir , so many many thanks. I check kpoints there was a problem. 
> Sir i correct it so problem solved and now there is another problem in 
> step 4. *pw2wannier90.x <Si.pw2wan> pw2wan.out*
> *Error in routine pw2wannier90 (4):
>                                     Direct lattice mismatch*
> Sir I am very thankful to your respons Sir just check the input file 
> where is error
> Best Regards
> Altaf Ur Rahman
> PhD Student
> Computational Condensed Matter Physics
> Quiad-i-Azam University Islamabad,
> Pakistan
>
> On Mon, Jun 27, 2016 at 7:07 AM, Giovanni Pizzi 
> <giovanni.pizzi at epfl.ch <mailto:giovanni.pizzi at epfl.ch>> wrote:
>
>     Dear Altaf,
>
>     Did you run the nscf after the scf and before the pw2wannier (and
>     nothing else in between except for Wannier90.x -pp)?
>
>     If you go in the output file of the nscf how many kpoints are
>     used? If they are not the expected number, could you post the
>     output if the nscf?
>
>     Best,
>     Giovanni
>
>
>     -------- Messaggio originale --------
>     Da:Altaf Ur Rahman
>     Inviato:Sat, 18 Jun 2016 07:21:01 +0200
>     A:wannier at quantum-espresso.org
>     <mailto:A%3Awannier at quantum-espresso.org>,wannier-owner at quantum-espresso.org
>     <mailto:wannier-owner at quantum-espresso.org>
>     Oggetto:Re: [Wannier] Wannier Digest, Vol 101, Issue 5
>
>     Dear All
>     I am new user  to wannier using Quantum espresso 5.3.0. I tried
>     "example16-withqe" given in the wannier90, I do the step wise
>     calculation given in the manual but it gives me the error message
>     in step 4 i.e "*pw2wannier90.x <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
>     <mailto:wannier-request at quantum-espresso.org>> wrote:
>
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>         Today's Topics:
>
>            1. Enquiry about Convergence and Projection Centre (Kenan Song)
>
>
>         ----------------------------------------------------------------------
>
>         Message: 1
>         Date: Fri, 17 Jun 2016 08:59:32 +0000
>         From: Kenan Song <kenan.song at icn2.cat
>         <mailto:kenan.song at icn2.cat>>
>         To: "wannier at quantum-espresso.org
>         <mailto:wannier at quantum-espresso.org>"
>         <wannier at quantum-espresso.org
>         <mailto:wannier at quantum-espresso.org>>
>         Subject: [Wannier] Enquiry about Convergence and Projection Centre
>         Message-ID: <202082f66acc4f47a57abb94fc2daea1 at msm002.icn2.net
>         <mailto: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
>         <tel: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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>         ------------------------------
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>         Subject: Digest Footer
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>         ------------------------------
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>         End of Wannier Digest, Vol 101, Issue 5
>         ***************************************
>
>
>


-- 
Giovanni Pizzi
EPFL STI IMX THEOS
MED2 1326
Station 9
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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