From askhetan at gmail.com  Thu Jul  7 19:25:31 2016
From: askhetan at gmail.com (abhishek khetan)
Date: Thu, 7 Jul 2016 19:25:31 +0200
Subject: [Wannier] a few basic questions about wannier
Message-ID: <CADDWa4shr-ypo=n8kW0mpHQ6m8cXguzpP1bjq2MMvYWosrtyZw@mail.gmail.com>

Dear All,

I wanted to know if it is possible to plot the total/partial density of
states of a selected group of atoms of a slab when I use the wannier
functions in library mode in VASP. I have the DOSCAR file form VASP but
when I plot the band structure from the wannier fucntion appraoch and
compare it with the the density of states from the DOSCAR, the results do
not seem to be matching. The transport = T keyword seems to give density of
states only for 1D systems and I have a surface slab. I want to know if its
possible to plot the toal and partial dos of the system from files written
by wannier function approach in VASP.

Another question: If I have 300 bands in my system but only want the 10 WF
of bands from above and 10 below the fermilevel, then how can I specify
that ? by wannier_plot_list ?

Thanks and best regards

-- 
MfG,
abhishek
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From askhetan at gmail.com  Thu Jul  7 19:34:39 2016
From: askhetan at gmail.com (abhishek khetan)
Date: Thu, 7 Jul 2016 19:34:39 +0200
Subject: [Wannier] question about kpoint grid
Message-ID: <CADDWa4u_YOuynEAzdSshuF273z9eptBtVFNfuUzOLLE6c=EU3w@mail.gmail.com>

dear all,

this is perhaps a stupid quetsioh - I have performed vasp calculations for
a slab(surface) system with gamma kpoints (7x7x1). The wannier function
input file always asks for monkhorts-pack kpoints where I feed in the same
value -  7 7 1. Does this mean my wannier band structure will be wrong ? Do
i necessarily need to perform my vasp calculations with monkhorst pack ?

Thanks for you help
Best,

-- 
MfG,
abhishek
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From a.c.seclaman at gmail.com  Thu Jul  7 21:03:48 2016
From: a.c.seclaman at gmail.com (a.c.seclaman at gmail.com)
Date: Thu, 7 Jul 2016 21:03:48 +0200
Subject: [Wannier] question about kpoint grid
In-Reply-To: <CADDWa4u_YOuynEAzdSshuF273z9eptBtVFNfuUzOLLE6c=EU3w@mail.gmail.com>
References: <CADDWa4u_YOuynEAzdSshuF273z9eptBtVFNfuUzOLLE6c=EU3w@mail.gmail.com>
Message-ID: <4D75A423-00A9-492C-AAB1-88F096C0E337@gmail.com>

Dear Abhishek, 

I strongly suggest you read the basic literature about kpoints, kpoints meshes. I also suggest you read the wannier90 manual. 


Kind regards, 
Alex

Sent from my iPad

> On 07 Jul 2016, at 19:34, abhishek khetan <askhetan at gmail.com> wrote:
> 
> dear all,
> 
> this is perhaps a stupid quetsioh - I have performed vasp calculations for a slab(surface) system with gamma kpoints (7x7x1). The wannier function input file always asks for monkhorts-pack kpoints where I feed in the same value -  7 7 1. Does this mean my wannier band structure will be wrong ? Do i necessarily need to perform my vasp calculations with monkhorst pack ?
> 
> Thanks for you help
> Best,
> 
> -- 
> MfG,
> abhishek
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier


From ditapuspitasari72 at gmail.com  Tue Jul 12 03:40:52 2016
From: ditapuspitasari72 at gmail.com (Dita Puspita)
Date: Tue, 12 Jul 2016 10:40:52 +0900
Subject: [Wannier] wannier.win
Message-ID: <CALTB3NouwPQJKM5Xi4T6SYMxM8cy7aF6PHCnrCO3a9CRFdL2hQ@mail.gmail.com>

Dear All,

I am calculating fermi surface by using Wannier and VASP. I am wondering,
recently the input file .win, .mmn, and .eig should be in the name of
"wannier.win". last year, I calculated the same way but the file name is
"wannier90.win", "wannier90.mmn" and "wannier90.eig".

I don't know why. And also, I am now using VASP 5.3. i used to be using
VASP 5.2. And now, i failed to repeat my successful calculation. If
anybode can help me and give me the explanation, I would really appreciate
it.
Thank you very much.


Regards,

*Dita Puspita Sari*

*Advanced Meson Science Laboratory*

*RIKEN*
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From Elio-Physics at live.com  Thu Jul 14 04:23:27 2016
From: Elio-Physics at live.com (Elio Physics)
Date: Thu, 14 Jul 2016 02:23:27 +0000
Subject: [Wannier] Bands plot  Wannier MoS2
Message-ID: <BY2PR20MB031158966704ECEE398993A9EA320@BY2PR20MB0311.namprd20.prod.outlook.com>

Dear all,


I am trying to reproduce the band structure of 2D MoS2. i have successfully reproduced it using a PBE pseudo potential. I am however having some problems with LDA pp. The input is the same, apart from the lattice parameter and the atomic poistions of course.  However I am getting wiggles and bad band structure. The input file for the "LDA" pp is: (only 11 bands are included and 9 are excluded out of 20). Thre is no disentanglement, same as the pbe input case.


num_wann =  11
num_iter=300
num_bands=11
! SYSTEM
exclude_bands:1,2,14,15,16,17,18,19,20
search_shells=20

begin unit_cell_cart
bohr
 5.82107000 0.00000000 0.00000000
-2.91053500 5.04119214675  0.00000000
 0.000000000 0.00000000 37.83695500
end unit_cell_cart

begin atoms_frac
Mo       0.333333333   0.666666666   0.250000027
S        0.666666666   0.333333333   0.328587523
S        0.666666666   0.333333333   0.171412450
end atoms_frac

begin Projections
Mo:d
S:p
end Projections


begin kpoint_path
G 0.000000  0.000000  0.000000  M 0.50000 0.0000 0.0000000
M 0.500000  0.000000  0.000000  K 0.666666 -0.333333 0.0000000
K 0.666666   -0.333333   0.000000  G 0.00000 0.0000 0.0000000
end kpoint_path


! KPOINTS

mp_grid : 8 8 8
begin kpoints
  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.12500000
  0.00000000  0.00000000  0.25000000
  0.00000000  0.00000000  0.37500000
  0.00000000  0.00000000  0.50000000
  0.00000000  0.00000000  0.62500000
  0.00000000  0.00000000  0.75000000
  0.00000000  0.00000000  0.87500000
  0.00000000  0.12500000  0.00000000
  0.00000000  0.12500000  0.12500000
  0.00000000  0.12500000  0.25000000
.

.

.

.

.

.

I am not sure why this is happening. Any help would be appreciated.

Regards

Elio

Univ of Rondonia,

Brazil

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From Elio-Physics at live.com  Sun Jul 17 17:27:50 2016
From: Elio-Physics at live.com (Elio Physics)
Date: Sun, 17 Jul 2016 15:27:50 +0000
Subject: [Wannier] Different positions of symmetry points.
Message-ID: <BY2PR20MB031152688C2A35CF08388F9EEA350@BY2PR20MB0311.namprd20.prod.outlook.com>

Dear all,


I am trying to compare the band structures generated by PWSCF and by WANNIER functions. I get basically almost the same structures except that the positions of the (Gamma, K, M) points that are different. My structure is hexagonal.  I use the following positions:


K_POINTS crystal_b
4
0.000000 0.000000 0.000000 70
0.500000 0.000000 0.000000 50
0.666666 -0.333333 0.000000 85
0.000000 0.000000 0.000000 1

The positions of Gamma, M, K Gamma are 0, 0.5774, 0.9107, 1.5773 whilst setting the same path in Wannier win file I get other positions for the same coordinates almost the double:
0, 1.12655, 1.77696, and 3.07778. Could anyone tell me what is happening...Is it related to different units used?

Elio
University of Rondonio
Brazil


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From egoncs at gmail.com  Sun Jul 17 17:59:46 2016
From: egoncs at gmail.com (Egon Campos)
Date: Sun, 17 Jul 2016 12:59:46 -0300
Subject: [Wannier] Unable to satisfy B1 with any of the first 12, 24,
	36 and 48 shells
Message-ID: <CAKo307Fxb1za2Tn5L+4b35Dv693-vOZvE71Fi44VtDq71X4z=A@mail.gmail.com>

Dear all,

I'm running a simmulation of a system with 5, 5 and 25 angstrom size
and with a 4x4x4 uniforme k-points meshes. When the program starts
the error "Unable to satisfy B1 with any of the first 12 shells" is found.

I tryed to use "search_shells" with 12, 24, 36, and 48 shells and it is not
working. Could someone help me in what I can do next to solve this problem?

Thank you,
Egon
Minas Gerais University
Brazil
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From nicola.marzari at epfl.ch  Sun Jul 17 19:31:29 2016
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Sun, 17 Jul 2016 19:31:29 +0200
Subject: [Wannier] Unable to satisfy B1 with any of the first 12, 24,
 36 and 48 shells
In-Reply-To: <CAKo307Fxb1za2Tn5L+4b35Dv693-vOZvE71Fi44VtDq71X4z=A@mail.gmail.com>
References: <CAKo307Fxb1za2Tn5L+4b35Dv693-vOZvE71Fi44VtDq71X4z=A@mail.gmail.com>
Message-ID: <725da4e0-26aa-e34b-a160-643a87559e27@epfl.ch>

On 17/07/2016 17:59, Egon Campos wrote:
> Dear all,
>
> I'm running a simmulation of a system with 5, 5 and 25 angstrom size
> and with a 4x4x4 uniforme k-points meshes. When the program starts
> the error "Unable to satisfy B1 with any of the first 12 shells" is found.
>
> I tryed to use "search_shells" with 12, 24, 36, and 48 shells and it is
> not working. Could someone help me in what I can do next to solve this
> problem?
>

Your choice of sampling is not very meaningful, since the
third dimension of your BZ is much shorter than the other two.

Try 4,4,1 sampling.

nicola


> Thank you,
> Egon
> Minas Gerais University
> Brazil
>
>
> _______________________________________________
> 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 askhetan at gmail.com  Tue Jul 19 22:52:13 2016
From: askhetan at gmail.com (abhishek khetan)
Date: Tue, 19 Jul 2016 22:52:13 +0200
Subject: [Wannier] getting homo lumo for individual molecules
Message-ID: <CADDWa4vYmBsy2snMSUT6=rFVAzBrE4M4OJ--7MDMUaAsxk=LuA@mail.gmail.com>

hello everyone,

I am new to the workings of wannier functions. I have a box full of
molecules and i simulate it using vasp. i want to know if its possible from
the wannier functions approach to know which bands belong to which molecule
and is it possible to get the band structure and homo-lumo levels of
individual molecules from this set ? There are many electrons in the system
but how do I know which bands to exclude and which to keep to get the
wannier functions pertaining to a certain molecule or atom. Any tutorial or
guiding example would be of great help.

thanks in advance

-- 
MfG,
abhishek
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From konda.physics at gmail.com  Tue Jul 26 05:13:00 2016
From: konda.physics at gmail.com (Kondaiah Samudrala)
Date: Tue, 26 Jul 2016 12:13:00 +0900
Subject: [Wannier] Problem with wannier interpolated band structure
Message-ID: <CAKjMXpYZOQpaLA8rYM6O+hDpDo-OVDhaurkwD3OaMbC41bTv+w@mail.gmail.com>

Dear all,

I, Samudrala working as a postdoctoral scholar at Sungkyunkwan unversity,
South Korea.  Recently I started with wannier interpolated band structure
of 2H-NbSe2 (Which is essential for recently developed EPW calculations).
Here, I am facing problems with reproducing the wannier projected band
structure similar to standard DFT band structure. Below I am giving my
inputs and outputs. Please give your suggestions or path for my issues.

Hoping a positive reply from you


Ex1.win

num_bands        =   40
num_wann         =   11
num_iter         =  100

iprint           =    2
num_dump_cycles  =   10
num_print_cycles =   10

!! To plot the WFs
! restart                =  plot
wannier_plot           =  true
wannier_plot_supercell =  3
! wannier_plot_list      =  1,5

begin Unit_Cell_Cart
Ang
 2.9439482089090570 -1.6996892908939607 0.0000000000000000
 0.0000000000000000  3.3993785817879214   0.0000000000000000
 0.0000000000000000  0.0000000000000000 24.0320930230956016
end Unit_Cell_Cart

begin atoms_frac
Nb       0.000000000   0.000000000   0.500000000
Se       0.333333333   0.666666667   0.569359334
Se       0.333333333   0.666666667   0.430640666
end atoms_frac


!! To plot the WF interpolated bandstructure
bands_plot      =  true
begin kpoint_path
L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
end kpoint_path

!! !! Bond-centred s-orbitals
begin projections
Nb:d
Se:p
end projections
guiding_centres = TRUE
mp_grid  =  16 16 1
begin kpoints
  0.00000000  0.00000000  0.00000000
  0.00000000  0.06250000  0.00000000
  0.00000000  0.12500000  0.00000000
  0.00000000  0.18750000  0.00000000
  0.00000000  0.25000000  0.00000000
  0.00000000  0.31250000  0.00000000


Ex1.wout


 ------------------------------------------------------------------------------
 Initial State
  WF centre and spread    1  ( -0.000036,  0.000060, 12.016047 )
1.19059922
  WF centre and spread    2  (  0.008757,  0.000000, 12.016047 )
1.22418904
  WF centre and spread    3  ( -0.008632,  0.000003, 12.016047 )
1.22503018
  WF centre and spread    4  (  0.069540,  0.000756, 12.016047 )
1.18733560
  WF centre and spread    5  ( -0.070218,  0.000789, 12.016047 )
1.18559204
  WF centre and spread    6  (  0.981299,  1.699745, 13.880460 )
1.44528684
  WF centre and spread    7  (  0.970960,  1.699677, 13.696370 )
1.52494737
  WF centre and spread    8  (  0.991590,  1.699662, 13.696285 )
1.52543746
  WF centre and spread    9  (  0.981299,  1.699745, 10.151633 )
1.44528689
  WF centre and spread   10  (  0.970960,  1.699677, 10.335723 )
1.52494738
  WF centre and spread   11  (  0.991590,  1.699662, 10.335808 )
1.52543748
  Sum of centres and spreads (  5.887110, 10.199777,132.176512 )
15.00408951

      0     0.150E+02     0.0000000000       15.0040895053      65.85  <--
CONV
        O_D=      0.0023755 O_OD=      0.3215334 O_TOT=     15.0040895 <--
SPRD
 ------------------------------------------------------------------------------

Writing checkpoint file ex1.chk... done

 Final State
  WF centre and spread    1  ( -0.000166,  0.000062, 12.016047 )
1.20207346
  WF centre and spread    2  (  0.006430,  0.000001, 12.016047 )
1.25623943
  WF centre and spread    3  ( -0.006426,  0.000008, 12.016047 )
1.25618847
  WF centre and spread    4  (  0.073833,  0.000812, 12.016047 )
1.20041598
  WF centre and spread    5  ( -0.074405,  0.000860, 12.016047 )
1.19852074
  WF centre and spread    6  (  0.981954,  1.699716, 13.879735 )
1.42206137
  WF centre and spread    7  (  0.969059,  1.699661, 13.699575 )
1.48963342
  WF centre and spread    8  (  0.992903,  1.699641, 13.699532 )
1.48957706
  WF centre and spread    9  (  0.981954,  1.699716, 10.152358 )
1.42206142
  WF centre and spread   10  (  0.969059,  1.699661, 10.332518 )
1.48963342
  WF centre and spread   11  (  0.992903,  1.699641, 10.332561 )
1.48957709
  Sum of centres and spreads (  5.887099, 10.199778,132.176512 )
14.91598187

         Spreads (Ang^2)       Omega I      =    14.680180636
        ================       Omega D      =     0.002227028
                               Omega OD     =     0.233574203
    Final Spread (Ang^2)       Omega Total  =    14.915981867
 ------------------------------------------------------------------------------
 Time for wannierise            5.520 (sec)

 Writing checkpoint file ex1.chk... done

 *---------------------------------------------------------------------------*
 |
PLOTTING                                    |
 *---------------------------------------------------------------------------*


 Calculating interpolated band-structure

 Time to calculate interpolated band structure       0.020 (sec)

      Wannier Function Num:    1       Maximum Im/Re Ratio =    0.000073
      Wannier Function Num:    2       Maximum Im/Re Ratio =    0.000033
      Wannier Function Num:    3       Maximum Im/Re Ratio =    0.000029
      Wannier Function Num:    4       Maximum Im/Re Ratio =    0.001811
      Wannier Function Num:    5       Maximum Im/Re Ratio =    0.002631
      Wannier Function Num:    6       Maximum Im/Re Ratio =    0.000460
      Wannier Function Num:    7       Maximum Im/Re Ratio =    0.000360
      Wannier Function Num:    8       Maximum Im/Re Ratio =    0.000380
      Wannier Function Num:    9       Maximum Im/Re Ratio =    0.000465
      Wannier Function Num:   10       Maximum Im/Re Ratio =    0.000388
      Wannier Function Num:   11       Maximum Im/Re Ratio =    0.000376




Sincerely

Samudrala  Appalakondaiah
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From marco.gibertini at epfl.ch  Tue Jul 26 09:27:40 2016
From: marco.gibertini at epfl.ch (Gibertini Marco)
Date: Tue, 26 Jul 2016 09:27:40 +0200
Subject: [Wannier] Problem with wannier interpolated band structure
In-Reply-To: <CAKjMXpYZOQpaLA8rYM6O+hDpDo-OVDhaurkwD3OaMbC41bTv+w@mail.gmail.com>
References: <CAKjMXpYZOQpaLA8rYM6O+hDpDo-OVDhaurkwD3OaMbC41bTv+w@mail.gmail.com>
Message-ID: <579710EC.3040909@epfl.ch>

Dear Samudrala,

from your input and (fairly limited) output it seems like your Im/Re 
ratios are already quite good and the locations of Wannier functions are 
meaningful, so it might be sufficient to give the code some more steps 
to converge (i.e. try to increase num_iter).

Anyway, it's not clear how you disentangle the input 40 bands from the 
11 you want to wannierize.
A better specification of energy windows and/or excluding bands might 
help improving the results!

Finally, the k-point path doesn't seem appropriate for 2D NbSe2. Are you 
sure it's correct and that it's the same you used in the DFT 
calculations you want to compare with?

Hope this helps.
Kind regards,

Marco Gibertini

****************************************
Post-doctoral Research Scientist
Theory and Simulation of Materials
?cole Polytechnique F?d?rale de Lausanne


On 07/26/2016 05:13 AM, Kondaiah Samudrala wrote:
>
> Dear all,
>
> I, Samudrala working as a postdoctoral scholar at Sungkyunkwan 
> unversity, South Korea.  Recently I started with wannier interpolated 
> band structure of 2H-NbSe2 (Which is essential for recently developed 
> EPW calculations). Here, I am facing problems with reproducing the 
> wannier projected band structure similar to standard DFT band 
> structure. Below I am giving my inputs and outputs. Please give your 
> suggestions or path for my issues.
>
> Hoping a positive reply from you
>
>
> Ex1.win
>
> num_bands        =   40
> num_wann         =   11
> num_iter         =  100
>
> iprint           =    2
> num_dump_cycles  =   10
> num_print_cycles =   10
>
> !! To plot the WFs
> ! restart                =  plot
> wannier_plot           =  true
> wannier_plot_supercell =  3
> ! wannier_plot_list      =  1,5
>
> begin Unit_Cell_Cart
> Ang
>  2.9439482089090570 -1.6996892908939607 0.0000000000000000
>  0.0000000000000000  3.3993785817879214   0.0000000000000000
>  0.0000000000000000  0.0000000000000000 24.0320930230956016
> end Unit_Cell_Cart
>
> begin atoms_frac
> Nb       0.000000000   0.000000000   0.500000000
> Se       0.333333333   0.666666667   0.569359334
> Se       0.333333333   0.666666667   0.430640666
> end atoms_frac
>
>
> !! To plot the WF interpolated bandstructure
> bands_plot      =  true
> begin kpoint_path
> L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
> G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
> end kpoint_path
>
> !! !! Bond-centred s-orbitals
> begin projections
> Nb:d
> Se:p
> end projections
> guiding_centres = TRUE
> mp_grid  =  16 16 1
> begin kpoints
>   0.00000000  0.00000000  0.00000000
>   0.00000000  0.06250000  0.00000000
>   0.00000000  0.12500000  0.00000000
>   0.00000000  0.18750000  0.00000000
>   0.00000000  0.25000000  0.00000000
>   0.00000000  0.31250000  0.00000000
>
>
> Ex1.wout
>
>
>  ------------------------------------------------------------------------------
>  Initial State
>   WF centre and spread    1  ( -0.000036,  0.000060, 12.016047 )     
> 1.19059922
>   WF centre and spread    2  (  0.008757,  0.000000, 12.016047 )     
> 1.22418904
>   WF centre and spread    3  ( -0.008632,  0.000003, 12.016047 )     
> 1.22503018
>   WF centre and spread    4  (  0.069540,  0.000756, 12.016047 )     
> 1.18733560
>   WF centre and spread    5  ( -0.070218,  0.000789, 12.016047 )     
> 1.18559204
>   WF centre and spread    6  (  0.981299,  1.699745, 13.880460 )     
> 1.44528684
>   WF centre and spread    7  (  0.970960,  1.699677, 13.696370 )     
> 1.52494737
>   WF centre and spread    8  (  0.991590,  1.699662, 13.696285 )     
> 1.52543746
>   WF centre and spread    9  (  0.981299,  1.699745, 10.151633 )     
> 1.44528689
>   WF centre and spread   10  (  0.970960,  1.699677, 10.335723 )     
> 1.52494738
>   WF centre and spread   11  (  0.991590,  1.699662, 10.335808 )     
> 1.52543748
>   Sum of centres and spreads (  5.887110, 10.199777,132.176512 )    
> 15.00408951
>
>       0     0.150E+02     0.0000000000 15.0040895053      65.85  <-- CONV
>         O_D=      0.0023755 O_OD=      0.3215334 O_TOT= 15.0040895 <-- 
> SPRD
>  ------------------------------------------------------------------------------
>
> Writing checkpoint file ex1.chk... done
>
>  Final State
>   WF centre and spread    1  ( -0.000166,  0.000062, 12.016047 )     
> 1.20207346
>   WF centre and spread    2  (  0.006430,  0.000001, 12.016047 )     
> 1.25623943
>   WF centre and spread    3  ( -0.006426,  0.000008, 12.016047 )     
> 1.25618847
>   WF centre and spread    4  (  0.073833,  0.000812, 12.016047 )     
> 1.20041598
>   WF centre and spread    5  ( -0.074405,  0.000860, 12.016047 )     
> 1.19852074
>   WF centre and spread    6  (  0.981954,  1.699716, 13.879735 )     
> 1.42206137
>   WF centre and spread    7  (  0.969059,  1.699661, 13.699575 )     
> 1.48963342
>   WF centre and spread    8  (  0.992903,  1.699641, 13.699532 )     
> 1.48957706
>   WF centre and spread    9  (  0.981954,  1.699716, 10.152358 )     
> 1.42206142
>   WF centre and spread   10  (  0.969059,  1.699661, 10.332518 )     
> 1.48963342
>   WF centre and spread   11  (  0.992903,  1.699641, 10.332561 )     
> 1.48957709
>   Sum of centres and spreads (  5.887099, 10.199778,132.176512 )    
> 14.91598187
>
>          Spreads (Ang^2)       Omega I      =    14.680180636
>         ================       Omega D      =     0.002227028
>                                Omega OD     =     0.233574203
>     Final Spread (Ang^2)       Omega Total  =    14.915981867
>  ------------------------------------------------------------------------------
>  Time for wannierise            5.520 (sec)
>
>  Writing checkpoint file ex1.chk... done
>
>  *---------------------------------------------------------------------------*
>  | PLOTTING                                    |
>  *---------------------------------------------------------------------------*
>
>
>  Calculating interpolated band-structure
>
>  Time to calculate interpolated band structure       0.020 (sec)
>
>       Wannier Function Num:    1       Maximum Im/Re Ratio =    0.000073
>       Wannier Function Num:    2       Maximum Im/Re Ratio =    0.000033
>       Wannier Function Num:    3       Maximum Im/Re Ratio =    0.000029
>       Wannier Function Num:    4       Maximum Im/Re Ratio =    0.001811
>       Wannier Function Num:    5       Maximum Im/Re Ratio =    0.002631
>       Wannier Function Num:    6       Maximum Im/Re Ratio =    0.000460
>       Wannier Function Num:    7       Maximum Im/Re Ratio =    0.000360
>       Wannier Function Num:    8       Maximum Im/Re Ratio =    0.000380
>       Wannier Function Num:    9       Maximum Im/Re Ratio =    0.000465
>       Wannier Function Num:   10       Maximum Im/Re Ratio =    0.000388
>       Wannier Function Num:   11       Maximum Im/Re Ratio =    0.000376
>
>
>
> Sincerely
>
> Samudrala  Appalakondaiah
>
>
>
>
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

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From konda.physics at gmail.com  Tue Jul 26 12:28:15 2016
From: konda.physics at gmail.com (Kondaiah Samudrala)
Date: Tue, 26 Jul 2016 19:28:15 +0900
Subject: [Wannier] Problem with wannier interpolated band structure
Message-ID: <CAKjMXpZVsjquyYkk1AOtbwzPcA6y5rMNUR=DJCP4dz0nfrVvLA@mail.gmail.com>

Dear Prof. Marco Gibertini

Thank you for the suggestion. I miss the the IBZ kptah (while taking the
reference from Si input). Now my band structure looks fine and the x-axis
scale is different..can u suggest me any path for interpolation of wannier
plot in to standard DFT !!!

Below I am adding my Inputs and outputs in complete for the reference

*.win*
num_wann         =   11
num_iter         =  200
exclude_bands:1,2,3,4,5,6

wannier_plot           =  true


begin Unit_Cell_Cart
Ang
 2.9439482089090570 -1.6996892908939607 0.0000000000000000
 0.0000000000000000  3.3993785817879214   0.0000000000000000
 0.0000000000000000  0.0000000000000000 24.0320930230956016
end Unit_Cell_Cart

begin atoms_frac
Nb       0.000000000   0.000000000   0.500000000
Se       0.333333333   0.666666667   0.569359334
Se       0.333333333   0.666666667   0.430640666
end atoms_frac


!! To plot the WF interpolated bandstructure
bands_plot      =  true
begin kpoint_path
G 0.00000  0.00000 0.0000 M 0.50000  0.00000 0.0000
M 0.50000  0.00000 0.0000 K 0.33333  0.33333 0.0000
K 0.33333  0.33333 0.0000 G 0.00000  0.00000 0.0000
end kpoint_path

!! !! Bond-centred s-orbitals
begin projections
Nb:d
Se:p
end projections
guiding_centres = TRUE
mp_grid  =  16 16 1
begin kpoints
  0.00000000  0.00000000  0.00000000
  0.00000000  0.06250000  0.00000000
  0.00000000  0.12500000  0.00000000
  0.00000000  0.18750000  0.00000000
  0.00000000  0.25000000  0.00000000
  0.00000000  0.31250000  0.00000000
  0.00000000  0.37500000  0.00000000
  0.00000000  0.43750000  0.00000000
  0.00000000  0.50000000  0.00000000




*.wout* Writing checkpoint file ex1.chk... done

 Final State
  WF centre and spread    1  ( -0.002183,  0.000000, 12.016047 )
1.90695945
  WF centre and spread    2  ( -0.045924,  0.000000, 12.016047 )
2.25619704
  WF centre and spread    3  (  0.045669,  0.000000, 12.016046 )
2.25678271
  WF centre and spread    4  (  0.142486,  0.000000, 12.016047 )
2.06881204
  WF centre and spread    5  ( -0.138906,  0.000000, 12.016046 )
2.07003278
  WF centre and spread    6  (  0.979303,  1.699689, 13.774481 )
2.20303776
  WF centre and spread    7  (  1.001731,  1.699689, 13.645997 )
2.10751612
  WF centre and spread    8  (  0.962411,  1.699689, 13.645974 )
2.10662621
  WF centre and spread    9  (  0.979303,  1.699689, 10.257612 )
2.20303785
  WF centre and spread   10  (  1.001731,  1.699689, 10.386096 )
2.10751613
  WF centre and spread   11  (  0.962411,  1.699689, 10.386119 )
2.10662626
  Sum of centres and spreads (  5.888033, 10.198136,132.176512 )
23.39314433

         Spreads (Ang^2)       Omega I      =    21.957336547
        ================       Omega D      =     0.047487229
                               Omega OD     =     1.388320550
    Final Spread (Ang^2)       Omega Total  =    23.393144327
 ------------------------------------------------------------------------------
 Time for wannierise           11.952 (sec)

 Writing checkpoint file ex1.chk... done

 *---------------------------------------------------------------------------*
 |
PLOTTING                                    |
 *---------------------------------------------------------------------------*


 Calculating interpolated band-structure

 Time to calculate interpolated band structure       0.032 (sec)

      Wannier Function Num:    1       Maximum Im/Re Ratio =    0.000027
      Wannier Function Num:    2       Maximum Im/Re Ratio =    0.000024
      Wannier Function Num:    3       Maximum Im/Re Ratio =    0.000026
      Wannier Function Num:    4       Maximum Im/Re Ratio =    0.000044
      Wannier Function Num:    5       Maximum Im/Re Ratio =    0.000041
      Wannier Function Num:    6       Maximum Im/Re Ratio =    0.000019
      Wannier Function Num:    7       Maximum Im/Re Ratio =    0.000024
      Wannier Function Num:    8       Maximum Im/Re Ratio =    0.000018
      Wannier Function Num:    9       Maximum Im/Re Ratio =    0.000021
      Wannier Function Num:   10       Maximum Im/Re Ratio =    0.000028
      Wannier Function Num:   11       Maximum Im/Re Ratio =    0.000020






Thanks in advance


Sincerely
Samudrala Appalakondaiah
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From tabatabaei69 at gmail.com  Wed Jul 27 17:04:59 2016
From: tabatabaei69 at gmail.com (fateme sadat Tabatabaei)
Date: Wed, 27 Jul 2016 19:34:59 +0430
Subject: [Wannier] Choosing parameters for quantum transport
Message-ID: <CAOU-nVgFfKPKZUkBSrLJ4qwmm765e2cgjSxL5A+H5P5wtX4xEg@mail.gmail.com>

Hi

I'm investigating quantum transport in 1D system.
I'm wondering how we can choose these parameter???

dist_cutoff
translation_centre_frac
tran_num_bb

I readed user_guide, but i'm not sure how i can choose these parameter??

 thanks for any help


From tabatabaei69 at gmail.com  Wed Jul 27 19:53:27 2016
From: tabatabaei69 at gmail.com (fateme sadat Tabatabaei)
Date: Wed, 27 Jul 2016 22:23:27 +0430
Subject: [Wannier] Choosing parameters for quantum transport
In-Reply-To: <CAOU-nVgFfKPKZUkBSrLJ4qwmm765e2cgjSxL5A+H5P5wtX4xEg@mail.gmail.com>
References: <CAOU-nVgFfKPKZUkBSrLJ4qwmm765e2cgjSxL5A+H5P5wtX4xEg@mail.gmail.com>
Message-ID: <CAOU-nVhfkncMh+rRy-0joBfJk8shnRY69UqfpA_nPGVJH__DRQ@mail.gmail.com>

Hi

I'm investigating quantum transport in 1D system.
I'm wondering how we can choose these parameter???

dist_cutoff
translation_centre_frac
tran_num_bb

I readed user_guide, but i'm not sure how I can choose these parameter??

 thanks for any help
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From Elio-Physics at live.com  Sun Jul 31 01:10:08 2016
From: Elio-Physics at live.com (Elio Physics)
Date: Sat, 30 Jul 2016 23:10:08 +0000
Subject: [Wannier] Symmetry points in WANNIER versus symmetry points in PWSCF
Message-ID: <BY2PR20MB0311FB5571AA2359100B65F4EA020@BY2PR20MB0311.namprd20.prod.outlook.com>

Dear all,


I am trying to compare the band structures generated by PWSCF and by WANNIER functions. I get basically almost the same structures except that the positions of the (Gamma, K, M) points that are different. My structure is hexagonal.  I use the following positions:


K_POINTS crystal_b
4
0.000000 0.000000 0.000000 70
0.500000 0.000000 0.000000 50
0.666666 -0.333333 0.000000 85
0.000000 0.000000 0.000000 1

The positions of Gamma, M, K Gamma are 0, 0.5774, 0.9107, 1.5773 whilst setting the same path in Wannier win file I get other positions for the same coordinates almost the double:
0, 1.12655, 1.77696, and 3.07778. Could anyone tell me what is happening?

Elio
University of Rondonio
Brazil

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