From lzhang6789 at gmail.com  Thu May  2 01:33:10 2013
From: lzhang6789 at gmail.com (Long Zhang)
Date: Wed, 1 May 2013 19:33:10 -0400
Subject: [Wannier] pw2wannier90.x error message, need some help
Message-ID: <CAETRXEngozsXkh9KZ4rjx33fhEv4Zbt3j6QjUnE3QhOuHo1FWA@mail.gmail.com>

Dear all,

I am trying to construct MLWF for the Ni d-bands of NiO crystal.

I first run the scf and nscf calculations with pwscf.
Then I did the (seedname=w90_NiO) "wannier90.x -pp w90_NiO" to generate the
.nnkp file.

Then, when I do the "pw2wannier90.x < w90_NiO.pw2wan > out.pw2wan", I got
the error message:

------------------ cut error message from out.pw2wan
-------------------------
Checking info from wannier.nnkp file

  Something wrong!
  rlatt(i,j) =    1.000000010346257       at(i,j)=  -0.5000000000000000
------------------ cut error message from out.pw2wan
-------------------------

I don't have a clue how this discrepancy comes, why there are mismatching
coordinates?
Or, does this mean something wrong in the pwscf calculations?
How can I fix it ?

The related input/output files are all attached. Thanks a lot for any help.

Regards,
L.Zhang
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From jonathan.yates at materials.ox.ac.uk  Thu May  2 01:45:15 2013
From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates)
Date: Wed, 1 May 2013 23:45:15 +0000
Subject: [Wannier] pw2wannier90.x error message, need some help
In-Reply-To: <CAETRXEngozsXkh9KZ4rjx33fhEv4Zbt3j6QjUnE3QhOuHo1FWA@mail.gmail.com>
References: <CAETRXEngozsXkh9KZ4rjx33fhEv4Zbt3j6QjUnE3QhOuHo1FWA@mail.gmail.com>
Message-ID: <78877D222077A642A4CFAB09BD0077E0D79745@MBX10.ad.oak.ox.ac.uk>


On 2 May 2013, at 00:33, Long Zhang <lzhang6789 at gmail.com>
 wrote:
> 
> ------------------ cut error message from out.pw2wan -------------------------
> Checking info from wannier.nnkp file
>  
>   Something wrong! 
>   rlatt(i,j) =    1.000000010346257       at(i,j)=  -0.5000000000000000     
> ------------------ cut error message from out.pw2wan -------------------------
> 
> I don't have a clue how this discrepancy comes, why there are mismatching coordinates?
> Or, does this mean something wrong in the pwscf calculations? 
> How can I fix it ? 

In your pwscf calculation you have a fcc primitive cell (ibrav=2). In the w90 calculation you have specified a simple cubic cell. You need to enter the correct cell in the win file.

 Yours
  Jonathan




-- 
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/



From MOTTAC at tcd.ie  Thu May  9 18:22:00 2013
From: MOTTAC at tcd.ie (Carlo Motta)
Date: Thu, 9 May 2013 17:22:00 +0100
Subject: [Wannier] Convergence of MLWFs
Message-ID: <4F908CBCB4CF5242935E5D5B8093926B036B12689D7B@GOMAIL.college.tcd.ie>

Dear wannier90 users,

I am a new user and I am trying to calculate the MLWFs for the (HOMO, HOMO-1) bands of a a molecular crystal with 2 molecules per unit cell.
My problem is that I see instabilities in my results, in particular in the matrix elements in the durene_hr.dat.  
I did convergence tests wrt the k-mesh and cutoff energy. The durene_hr.dat values are crazy (no regularity with respect to the convergence parameter).
I have checked that the wannierization has converged, since the Delta values are below 1E-7. 

My beginning projections are random, since I have no clue on how to improve it for this large system. 
Having 2 molecules in the unit cell, whose centers in crystal coordinates are 0.0,0.0,0.0 and 0.0,0.5,0.5, I tried to do this:
    begin projections
    c=0.0,0.0,0.0:l=0
    c=0.0,0.0,0.0:l=0
    c=0.0,0.5,0.5:l=0
    c=0.0,0.5,0.5:l=0
    end projections
but the results are even worse (not converged).
However, I am conscious that putting an s orbital (l=0) in the center of mass of the molecules as a starting guess does not make much sense.

Probably I have still some parameter in my calculations that is still not at convergence. Which are the ones most influencing the wannierization?
Is there a possibility to run a wannierization by starting from the solution found in a previous calculation? I am asking this also because in different calculations, the labels of the different WFs (1, 2, 3,...) mix up.

If you need more informations I will provide them!

Thank you in advance,

Carlo

--

Carlo Motta,

PostDoc Researcher
School of Physics and CRANN,          IE Mob.: +353 (0) 83440 8930
Trinity College Dublin,                          IT Mob: +39 3286845055
Dublin 2, IRELAND    


From nicola.marzari at epfl.ch  Thu May  9 18:44:42 2013
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Thu, 09 May 2013 18:44:42 +0200
Subject: [Wannier] Convergence of MLWFs
In-Reply-To: <4F908CBCB4CF5242935E5D5B8093926B036B12689D7B@GOMAIL.college.tcd.ie>
References: <4F908CBCB4CF5242935E5D5B8093926B036B12689D7B@GOMAIL.college.tcd.ie>
Message-ID: <518BD27A.3070101@epfl.ch>


Ciao Carlo,


the educated guess here is that your projections are just not in the 
right place. Your system should actually be fairly easy to deal with -
if you want the occupied space alone, you could start with a s orbital
in the middle of *each* bond (both carbon-carbon and carbon-H) and
a p_z orbital on every other carbon of the ring.

Maybe starting with benzene as an example could help?

I'm not sure the 2 upper valence bands (HOMO and HOMO-1) would
be isolated, so I'd first try to wannierize all bands, and then
think at what to disentangle. Posting a band structure of your
system could also help us give some advice.

I'll be at TCD next week (Wed and Thu) so we could also talk.

				nicola


On 09/05/2013 18:22, Carlo Motta wrote:
> Dear wannier90 users,
>
> I am a new user and I am trying to calculate the MLWFs for the (HOMO, HOMO-1) bands of a a molecular crystal with 2 molecules per unit cell.
> My problem is that I see instabilities in my results, in particular in the matrix elements in the durene_hr.dat.
> I did convergence tests wrt the k-mesh and cutoff energy. The durene_hr.dat values are crazy (no regularity with respect to the convergence parameter).
> I have checked that the wannierization has converged, since the Delta values are below 1E-7.
>
> My beginning projections are random, since I have no clue on how to improve it for this large system.
> Having 2 molecules in the unit cell, whose centers in crystal coordinates are 0.0,0.0,0.0 and 0.0,0.5,0.5, I tried to do this:
>      begin projections
>      c=0.0,0.0,0.0:l=0
>      c=0.0,0.0,0.0:l=0
>      c=0.0,0.5,0.5:l=0
>      c=0.0,0.5,0.5:l=0
>      end projections
> but the results are even worse (not converged).
> However, I am conscious that putting an s orbital (l=0) in the center of mass of the molecules as a starting guess does not make much sense.
>
> Probably I have still some parameter in my calculations that is still not at convergence. Which are the ones most influencing the wannierization?
> Is there a possibility to run a wannierization by starting from the solution found in a previous calculation? I am asking this also because in different calculations, the labels of the different WFs (1, 2, 3,...) mix up.
>
> If you need more informations I will provide them!
>
> Thank you in advance,
>
> Carlo
>
> --
>
> Carlo Motta,
>
> PostDoc Researcher
> School of Physics and CRANN,          IE Mob.: +353 (0) 83440 8930
> Trinity College Dublin,                          IT Mob: +39 3286845055
> Dublin 2, IRELAND
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>


-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL


From csb444 at hanyang.ac.kr  Mon May 20 09:08:21 2013
From: csb444 at hanyang.ac.kr (Sungbeom Cho)
Date: Mon, 20 May 2013 16:08:21 +0900
Subject: [Wannier] Fwd: Calculating averagy energies of projected orbitals
In-Reply-To: <CAEgJUnr7c6gNgTgVsU8KMWiNYmy9dA-xqs+KG4pi+11S2hwbBQ@mail.gmail.com>
References: <CAEgJUnr7c6gNgTgVsU8KMWiNYmy9dA-xqs+KG4pi+11S2hwbBQ@mail.gmail.com>
Message-ID: <CAEgJUnr9wQGyzeeMKd-VHwZT_Ap7PzYScM3PLd1uXfKnaEGPdw@mail.gmail.com>

Dear all,

I hope to know how to determine the energy difference between t2g and eg
orbital of metal ion. Is there any method to determine average energy of
projected orbitals, or any ouput files directly printed?

Thanks in advance.

Sung Beom Cho
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From sheleonzhang at gmail.com  Tue May 21 05:00:52 2013
From: sheleonzhang at gmail.com (sheleon)
Date: Tue, 21 May 2013 11:00:52 +0800
Subject: [Wannier] How to plot hybrid functional bandstrucutre in QE using
	MLWF?
Message-ID: <1369105252.19587.10.camel@localhost.localdomain>


Hi,
Recently, i wanna using the hybrid functionals implemented in QE(5.0.3),
however, the non-self-consistent calculation with required k point can
not be performed using hybrid functionals.
As i know, if i do a scf calculation using a non-shift kpoint like 8 8 8
0 0 0, it contains all the kpoints that i need in the
wannier-interplotation. So, i am wondering how should i read the
electron density and potential generate by the scf calculation and just
output the kpoint that i need (4 4 4) in wannier calculation?
Thanks


Sheleon




From jonathan.yates at materials.ox.ac.uk  Wed May 22 00:44:53 2013
From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates)
Date: Tue, 21 May 2013 22:44:53 +0000
Subject: [Wannier] How to plot hybrid functional bandstrucutre in QE
 using	MLWF?
In-Reply-To: <1369105252.19587.10.camel@localhost.localdomain>
References: <1369105252.19587.10.camel@localhost.localdomain>
Message-ID: <78877D222077A642A4CFAB09BD0077E0E1F80B@MBX10.ad.oak.ox.ac.uk>


On 21 May 2013, at 04:00, sheleon <sheleonzhang at gmail.com> wrote:

> 
> Hi,
> Recently, i wanna using the hybrid functionals implemented in QE(5.0.3),
> however, the non-self-consistent calculation with required k point can
> not be performed using hybrid functionals.
> As i know, if i do a scf calculation using a non-shift kpoint like 8 8 8
> 0 0 0, it contains all the kpoints that i need in the
> wannier-interplotation. So, i am wondering how should i read the
> electron density and potential generate by the scf calculation and just
> output the kpoint that i need (4 4 4) in wannier calculation?

 It should be possible to edit pw2wannier90.f90 to do what you want (nothing to do with the density or potential - just the wave-functions). It would really be a matter of accurate book-keeping within the code, rather than new routines. Personally, I think that would be a bit tedious. Could you not simply use the same k-points as for the SCF calculation?

Jonathan




-- 
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/



From dingmingcui at qq.com  Wed May 22 04:35:44 2013
From: dingmingcui at qq.com (=?ISO-8859-1?B?ZGluZw==?=)
Date: Wed, 22 May 2013 10:35:44 +0800
Subject: [Wannier] symmetry in wannier
Message-ID: <tencent_23F2B7D940AFB8851B2205F8@qq.com>

Dear Wannier users,
    How to apply symmetry protection in Wannier 90 code? The unit cell is LaFeAsO, the space group   is 129_P4/nmm, and one unit cell contains two equivalent Fe atoms. I use the 10 Fe 3d orbitals to get the effecitve  tight binding Hamiltionian.  But  I  found that the chemical potentials of  the five 3d orbitals  from the two equivalent Fe atoms is different. For example, the  chemical potential of the dxy orbital from one Fe atom is different from that of the orther Fe atom. Can anyone give some suggetions?
 Thanks a lot !
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From dingmingcui at qq.com  Wed May 22 04:42:07 2013
From: dingmingcui at qq.com (=?ISO-8859-1?B?ZGluZw==?=)
Date: Wed, 22 May 2013 10:42:07 +0800
Subject: [Wannier] symmetry in wannier
Message-ID: <tencent_6EDA65D67194577F55BD2E8B@qq.com>

Dear Wannier users,
    How to apply symmetry protection in Wannier 90 code? The unit cell is LaFeAsO, the space group   is 129_P4/nmm, and one unit cell contains two equivalent Fe atoms. I use the 10 Fe 3d orbitals to get the effecitve  tight binding Hamiltionian.  But  I  found that the chemical potentials of  the five 3d orbitals  from the two equivalent Fe atoms is different. For example, the  chemical potential of the dxy orbital from one Fe atom is different from that of the orther Fe atom. Can anyone give some suggetions?
 Thanks a lot !
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From a.mostofi at imperial.ac.uk  Wed May 22 09:36:07 2013
From: a.mostofi at imperial.ac.uk (Arash Mostofi)
Date: Wed, 22 May 2013 08:36:07 +0100
Subject: [Wannier] symmetry in wannier
In-Reply-To: <tencent_6EDA65D67194577F55BD2E8B@qq.com>
References: <tencent_6EDA65D67194577F55BD2E8B@qq.com>
Message-ID: <519C7567.5040408@imperial.ac.uk>

Dear Ding,

(as usual we would be grateful if you would please add your affiliation 
so that we know a little bit more about you)

An issue that I think is related to your question was briefly discussed 
in a previous thread

http://www.democritos.it/pipermail/wannier/2012-August/000573.html

Alternatively, any crystal symmetries can be explicitly preserved by 
generating WFs through projection only (eg, onto a set of trial orbitals 
that have the desired symmetries; sometimes referred to as 
"symmetry-adapted" WFs in the literature), rather than the usual 
procedure of projection followed by iterative refinement of the subspace 
and gauge. See Sections II.I.1 and II.I.2 of Rev Mod Phys 84, 1419 
(2012) for more details.

In Wannier90 it is relatively straightforward to perform the subspace 
selection step by projection only: the number of iterative steps used 
for the disentanglement procedure needs to be set to zero.

Best wishes,

Arash


--
Dr Arash A Mostofi
Departments of Materials and Physics
Deputy Director, CDT on Theory and Simulation of Materials
Imperial College London, London SW7 2AZ, UK
+44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi

On 22/05/2013 03:42, ding wrote:
> Dear Wannier users,
>      How to apply symmetry protection in Wannier 90 code? The unit cell
> is LaFeAsO, the space group   is 129_P4/nmm, and one unit cell contains
> two equivalent Fe atoms. I use the 10 Fe 3d orbitals to get the
> effecitve  tight binding Hamiltionian.  But  I  found that the chemical
> potentials of  the five 3d orbitals  from the two equivalent Fe atoms is
> different. For example, the  chemical potential of the dxy orbital from
> one Fe atom is different from that of the orther Fe atom. Can anyone
> give some suggetions?
>   Thanks a lot !
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>


From dingmingcui at qq.com  Wed May 22 16:17:39 2013
From: dingmingcui at qq.com (=?ISO-8859-1?B?ZGluZw==?=)
Date: Wed, 22 May 2013 22:17:39 +0800
Subject: [Wannier] wannier centres
Message-ID: <tencent_0E9A8B717B8D687A1CFDD278@qq.com>

Dear wannier users,
 How to make the Wannier centers keep the symmetry of the unitcell?
I have set num_iter=0 in the case.win file, but the wannier centres seem a bit different from the Fe atoms as following:


    10
 Wannier centres, written by Wannier90 on22May2013 at 22:01:53
X          2.97268811       0.99089773       4.25611517
X          2.97773460       0.99717740       4.35686435
X          2.97545661       1.00133159       4.15066245
X          2.97268819       0.99089779       4.25611529
X          2.97268817       0.99089776       4.25611530
X          0.99089773       2.97268811       4.25611517
X          0.99364579       2.98263962       4.35686435
X          0.99498391       2.97895233       4.15066245
X          0.99089779       2.97268819       4.25611529
X          0.99089776       2.97268817       4.25611530
La         0.99090000       0.99090000       1.26582000
La         2.97269000       2.97269000       7.24641000
Fe         2.97269000       0.99090000       4.25611000
Fe         0.99090000       2.97269000       4.25611000
P          0.99090000       0.99090000       5.39607000
P          2.97269000       2.97269000       3.11616000
O          2.97269000       0.99090000       0.00000000
O          0.99090000       2.97269000       0.00000000
~



Thanks  
MC Ding
tongji university China
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From sheleonzhang at gmail.com  Mon May 27 06:12:31 2013
From: sheleonzhang at gmail.com (Sheleon)
Date: Mon, 27 May 2013 12:12:31 +0800
Subject: [Wannier] How to plot hybrid functional bandstrucutre in QE
 using, MLWF? (Jonathan Yates)
Message-ID: <51A2DD2F.5060700@gmail.com>

Thank you for your advices.
what i am doing is just you suggested, using the same kpoint in SCF run.


Sheleon


From sheleonzhang at gmail.com  Mon May 27 10:16:39 2013
From: sheleonzhang at gmail.com (Sheleon)
Date: Mon, 27 May 2013 16:16:39 +0800
Subject: [Wannier] MLWFs for topological insulator
Message-ID: <51A31667.1040408@gmail.com>

Hi,
Rencently, i am using wannier90 to interplot the bandstructure of 
topolocical insulator (i.e Bi2Se3). However I find it is very hard to 
construct the MLWF for this material.  i have tried various initial 
projections, but the MLWF never seem to be converged. Then i read the 
thread about the HgTe topological insulator and read the papers Ivo 
suggested. However it is still hard for me to get some clue for 
construct the correct input for wannier90. The following is my basic 
input for Bi2Se3, can anyone guide me the parameters i need to obtain 
the MLWFs for Bi2Se3?
###################################
postproc_setup = .true.   !used to write .nnkp file at first run
num_iter = 10000

!comment out for first run, uncomment for stand-alone wannier90 runs
! to improve wannier convergence
!restart = wannierise

! for band plotting
bands_plot = .true.
begin kpoint_path
Z 0.00000  0.00000 0.0000 G 0.50000  0.50000 0.5000
G 0.50000  0.50000 0.5000 F 0.50000  0.00000 0.5000
F 0.50000  0.00000 0.5000 G 0.00000  0.00000 0.0000
G 0.00000  0.00000 0.0000 L 0.00000  0.50000 0.0000
end kpoint_path

iprint = 3

num_wann = 14
num_bands = 25  !avoids breaking up degenerate groups on k-point mesh
exclude_bands = 15-25

begin projections
Bi:s
Se:sp3
end projections

mp_grid = 4  4 4
..........
#############################3
Any suggestion will be appreciate.



Sheleon

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From yanb at uni-mainz.de  Mon May 27 11:03:08 2013
From: yanb at uni-mainz.de (Yan, Binghai)
Date: Mon, 27 May 2013 09:03:08 +0000
Subject: [Wannier] Wannier Digest, Vol 64, Issue 8
In-Reply-To: <mailman.1.1369643674.15515.wannier@quantum-espresso.org>
References: <mailman.1.1369643674.15515.wannier@quantum-espresso.org>
Message-ID: <06D82F58-7D46-4EFB-BB11-1CC1AE657426@uni-mainz.de>

Dear Sheleon

for Bi2Se3, try p-orbital projection. It should work. In principles, Bi2Se3 is different from HgTe. You cannot use the exactly same projection.

> begin projections
> Bi:  l=1
> Se: l=1
> end projections



Best regards,
binghai

On May 27, 2013, at 10:34 AM, wannier-request at quantum-espresso.org wrote:

> Send Wannier mailing list submissions to
> 	wannier at quantum-espresso.org
> 
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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Wannier digest..."
> 
> 
> Today's Topics:
> 
>   1. Re: How to plot hybrid functional bandstrucutre in QE using,
>      MLWF? (Jonathan Yates) (Sheleon)
>   2. MLWFs for topological insulator (Sheleon)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Mon, 27 May 2013 12:12:31 +0800
> From: Sheleon <sheleonzhang at gmail.com>
> Subject: Re: [Wannier] How to plot hybrid functional bandstrucutre in
> 	QE using, MLWF? (Jonathan Yates)
> To: wannier at quantum-espresso.org
> Message-ID: <51A2DD2F.5060700 at gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> 
> Thank you for your advices.
> what i am doing is just you suggested, using the same kpoint in SCF run.
> 
> 
> Sheleon
> 
> 
> ------------------------------
> 
> Message: 2
> Date: Mon, 27 May 2013 16:16:39 +0800
> From: Sheleon <sheleonzhang at gmail.com>
> Subject: [Wannier] MLWFs for topological insulator
> To: wannier at quantum-espresso.org
> Message-ID: <51A31667.1040408 at gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> Hi,
> Rencently, i am using wannier90 to interplot the bandstructure of 
> topolocical insulator (i.e Bi2Se3). However I find it is very hard to 
> construct the MLWF for this material.  i have tried various initial 
> projections, but the MLWF never seem to be converged. Then i read the 
> thread about the HgTe topological insulator and read the papers Ivo 
> suggested. However it is still hard for me to get some clue for 
> construct the correct input for wannier90. The following is my basic 
> input for Bi2Se3, can anyone guide me the parameters i need to obtain 
> the MLWFs for Bi2Se3?
> ###################################
> postproc_setup = .true.   !used to write .nnkp file at first run
> num_iter = 10000
> 
> !comment out for first run, uncomment for stand-alone wannier90 runs
> ! to improve wannier convergence
> !restart = wannierise
> 
> ! for band plotting
> bands_plot = .true.
> begin kpoint_path
> Z 0.00000  0.00000 0.0000 G 0.50000  0.50000 0.5000
> G 0.50000  0.50000 0.5000 F 0.50000  0.00000 0.5000
> F 0.50000  0.00000 0.5000 G 0.00000  0.00000 0.0000
> G 0.00000  0.00000 0.0000 L 0.00000  0.50000 0.0000
> end kpoint_path
> 
> iprint = 3
> 
> num_wann = 14
> num_bands = 25  !avoids breaking up degenerate groups on k-point mesh
> exclude_bands = 15-25
> 
> begin projections
> Bi:s
> Se:sp3
> end projections
> 
> mp_grid = 4  4 4
> ..........
> #############################3
> Any suggestion will be appreciate.
> 
> 
> 
> Sheleon
> 
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> **************************************



From jpliu at physics.rutgers.edu  Mon May 27 19:14:27 2013
From: jpliu at physics.rutgers.edu (Jianpeng Liu)
Date: Mon, 27 May 2013 13:14:27 -0400
Subject: [Wannier] MLWFs for topological insulator
In-Reply-To: <51A31667.1040408@gmail.com>
References: <51A31667.1040408@gmail.com>
Message-ID: <6f236419910151e4cd310fa8c1f93e35.squirrel@physcgi.rutgers.edu>

Hi Sheleon

First, the physically important orbitals in Bi2Se3 should be Bi 6p and Se
4p, the s orbitals are very flat and deep in valence bands. If all the p
orbitals are included, there should be 15 Wannier functions without SOC.
Second, I suspect 4x4x4 k-mesh is not enough for Bi2Se3, it may lead to
artificial dispersions in the bandstructure. From my experience, even if
you only use simple projections onto all the p orbitals (without
minimization procedure), the interpolated bandstructure is good enough for
Bi2Se3, and the spread functional is reasonbally small.

Good luck.

best,
Jianpeng
> Hi,
> Rencently, i am using wannier90 to interplot the bandstructure of
> topolocical insulator (i.e Bi2Se3). However I find it is very hard to
> construct the MLWF for this material.  i have tried various initial
> projections, but the MLWF never seem to be converged. Then i read the
> thread about the HgTe topological insulator and read the papers Ivo
> suggested. However it is still hard for me to get some clue for
> construct the correct input for wannier90. The following is my basic
> input for Bi2Se3, can anyone guide me the parameters i need to obtain
> the MLWFs for Bi2Se3?
> ###################################
> postproc_setup = .true.   !used to write .nnkp file at first run
> num_iter = 10000
>
> !comment out for first run, uncomment for stand-alone wannier90 runs
> ! to improve wannier convergence
> !restart = wannierise
>
> ! for band plotting
> bands_plot = .true.
> begin kpoint_path
> Z 0.00000  0.00000 0.0000 G 0.50000  0.50000 0.5000
> G 0.50000  0.50000 0.5000 F 0.50000  0.00000 0.5000
> F 0.50000  0.00000 0.5000 G 0.00000  0.00000 0.0000
> G 0.00000  0.00000 0.0000 L 0.00000  0.50000 0.0000
> end kpoint_path
>
> iprint = 3
>
> num_wann = 14
> num_bands = 25  !avoids breaking up degenerate groups on k-point mesh
> exclude_bands = 15-25
>
> begin projections
> Bi:s
> Se:sp3
> end projections
>
> mp_grid = 4  4 4
> ..........
> #############################3
> Any suggestion will be appreciate.
>
>
>
> Sheleon
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>




From pikuwww.mondal at gmail.com  Mon May 27 20:29:51 2013
From: pikuwww.mondal at gmail.com (wasim mondal)
Date: Mon, 27 May 2013 23:59:51 +0530
Subject: [Wannier] Hamiltonian construction
Message-ID: <CABETywvCVnJxv6BaQSf7MWNORdMwZ6uNzVmwjr9Y+vgJVMhEcw@mail.gmail.com>

Dear user

                I want to construct LDA hamiltonian using wannier90. I want
to do LDA+DMFT calculation. So for this LDA hamiltonian construction is
possible using wannier90?. So far I have not seen any example regarding LDA
Hamiltonian constrction. I am running other example now. Can anyone tell
how to construct LDA hamiltonian from wannier90.

regards
piku
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