From vranjan at gmail.com  Thu Apr  3 20:49:04 2008
From: vranjan at gmail.com (Vivek Ranjan)
Date: Thu, 3 Apr 2008 14:49:04 -0400
Subject: [Wannier] compilation
Message-ID: <1abcddff0804031149y5297f2d4i3cce87372dd30f9@mail.gmail.com>

Hello,

I would like to compile wannier on my local desktop. I have already
compiled espresso-3.2.3 using g95. Now I want to use the blas and
lapack library from the espresso package as stored in
"~espresso-3.2.3/flib" directory.  These files are :

blas.a, lapack_atlas.a, flib.a,  ptools.a,  lapack.a

What should I write for the following in the make.sys of wannier :

LIBDIR =
LIBS =


Thank you and Regards,

Vivek


From lanhaiping at gmail.com  Thu Apr  3 21:08:05 2008
From: lanhaiping at gmail.com (lan haiping)
Date: Fri, 4 Apr 2008 03:08:05 +0800
Subject: [Wannier] compilation
In-Reply-To: <1abcddff0804031149y5297f2d4i3cce87372dd30f9@mail.gmail.com>
References: <1abcddff0804031149y5297f2d4i3cce87372dd30f9@mail.gmail.com>
Message-ID: <c92002fa0804031208k5a19c561g653db1728685fc8a@mail.gmail.com>

Hi, you can try this way :
LIBDIR = $(HOME)/espresso-3.2.3/flib
LIBS = $(LIBDIR)/ blas.a $(LIBDIR)/ lapack_atlas.a $(LIBDIR)/ lapack.a
$(LIBDIR)/flib.a

On Fri, Apr 4, 2008 at 2:49 AM, Vivek Ranjan <vranjan at gmail.com> wrote:

> Hello,
>
> I would like to compile wannier on my local desktop. I have already
> compiled espresso-3.2.3 using g95. Now I want to use the blas and
> lapack library from the espresso package as stored in
> "~espresso-3.2.3/flib" directory.  These files are :
>
> blas.a, lapack_atlas.a, flib.a,  ptools.a,  lapack.a
>
> What should I write for the following in the make.sys of wannier :
>
> LIBDIR =
> LIBS =
>
>
> Thank you and Regards,
>
> Vivek
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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From masoud.aryanpour at gmail.com  Mon Apr  7 17:27:07 2008
From: masoud.aryanpour at gmail.com (Masoud Aryanpour)
Date: Mon, 7 Apr 2008 11:27:07 -0400
Subject: [Wannier] Eq. (B1) not satisfied in kmesh_get (1)
Message-ID: <b87030b30804070827uba581exf368501e49bc72@mail.gmail.com>

Dear Wannier users:

I am new to the wannier program.
After doing the examples, now I am trying to use it to analyse my own
system.
Here is the error message that is printed out in the .wout file after
issuing the command "wannier90.x -pp ",
 Exiting.......
 Eq. (B1) not satisfied in kmesh_get (1)

I would appreciate that someone advises on this error, or redirects me to
some reated document /help.

Also I am wondering if there is a search engine for the archives on the
wannier mailing list.

Thanks in advance
Masoud
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From jry20 at cam.ac.uk  Mon Apr  7 18:02:10 2008
From: jry20 at cam.ac.uk (Jonathan Yates)
Date: Mon, 7 Apr 2008 17:02:10 +0100 (BST)
Subject: [Wannier] Eq. (B1) not satisfied in kmesh_get (1)
In-Reply-To: <b87030b30804070827uba581exf368501e49bc72@mail.gmail.com>
References: <b87030b30804070827uba581exf368501e49bc72@mail.gmail.com>
Message-ID: <Pine.LNX.4.63.0804071651580.13265@tcmpc8.phy.cam.ac.uk>

On Mon, 7 Apr 2008, Masoud Aryanpour wrote:

> Here is the error message that is printed out in the .wout file after
> issuing the command "wannier90.x -pp ",
> Exiting.......
> Eq. (B1) not satisfied in kmesh_get (1)

Masoud,

  This error occurs when wannier90 is trying to find a good finite 
difference representation of the position operator
  see section 3.2 of http://arxiv.org/abs/0708.0650

  More specifically the code has found a good representation for the 1st 
kpoint, but has found a problem applying it to the other k-points (by 
symmetry what is good for the 1st point should be good for all the 
others).

  This might be because you have not specified the kpoints in the kpoints 
list to sufficient accuracy (eg if you have a 3 3 3 or 6 6 6 grid). I 
suggest using the utility kmesh.pl to automatically generate the list of 
kpoints, as it will print enough decimal places.

  If this is not the error, please post your *.win file so that we can 
investigate further.

> Also I am wondering if there is a search engine for the archives on the
> wannier mailing list.

  As far as I know there isn't one. But you can use google to search

eg to search for B1 in the mailing list archives use
  site:www.democritos.it/pipermail/wannier/ B1
in the google search box


  Yours
   Jonathan


-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461



From masoud.aryanpour at gmail.com  Mon Apr 14 20:31:31 2008
From: masoud.aryanpour at gmail.com (Masoud Aryanpour)
Date: Mon, 14 Apr 2008 14:31:31 -0400
Subject: [Wannier] transfering data from PW to wannier
Message-ID: <b87030b30804141131q203a35c4yf7f88e20c5b48461@mail.gmail.com>

Dear Wannier Users,

I am simulating a system composed of transition metals and oxygen.
The SCF and NSCF calculations finish sucessfully. However in transfering
the results to wannier, I receive an error message, which apparently comes
from the
nnkp file. The compuational steps and the input files are given below.

Any help is appreciated.
Regards,
Masoud

===================================
1)  pw.x < Ti9WO20.scf > Ti9WO20.scf.out
     - no error
2)  pw.x < Ti9WO20.nscf > Ti9WO20.nscf.out
     - no error
3)   wannier90.x -pp Ti9WO20
      - no error
4)   pw2wannier90.x < Ti9WO20.pw2wan
      - Error:
       Wannier mode is: standalone
       -----------------
       *** Reading nnkp
       -----------------
       Checking info from wannier.nnkp file
       Something wrong!
       rlatt(i,j) =   14.8645417730346       at(i,j)=   14.8645406842150

============================Input file Ti9WO20.scf
 &control
    calculation='scf',
    restart_mode= 'from_scratch',
    prefix='Ti9WO20' ,
    pseudo_dir = '../pseudo/',
    outdir='../tmp/'
   disk_io = 'high'
 /
 &system
    ibrav= 0,
    celldm(1)= 1.88972598857892,
    nat= 30, ntyp= 3, nbnd = 140
    ecutwfc =30
 /
 &electrons
    diagonalization = 'david'
    mixing_mode = 'plain'
    conv_thr =  1.0d-6
    mixing_beta = 0.4
 /

CELL_PARAMETERS cubic
4.67949806203093   0.01748694030527            0.0
0.01748694030527   4.67949806203093            0.0
0.0                  0.0        14.86454068421497

ATOMIC_SPECIES
 Ti  47.88    Ti.pw91-nsp-van.UPF
 O   15.9994  O.pw91-van_ak.UPF
 W   183.85   W.pw91-nsp-van.UPF

ATOMIC_POSITIONS angstrom
 Ti 0.000000000  0.000000000  14.834375870
 ...
 W 2.348492501  2.348492501  4.459151146

K_POINTS  crystal
64
 0.00000000  0.00000000  0.00000000  1.562500e-02
  ...
  0.75000000  0.75000000  0.75000000  1.562500e-02

============================Input file Ti9WO20.nscf

 &control
    calculation='nscf',
    !restart_mode= 'from_scratch',
    prefix='Ti9WO20' ,
    pseudo_dir = '../pseudo/',
    outdir='../tmp/'
   disk_io = 'high'
 /
 &system
    ibrav= 0,
    celldm(1)= 1.88972598857892,
    nat= 30, ntyp= 3, nbnd = 140
    ecutwfc =30
 /
 &electrons
    diagonalization = 'david'
    mixing_mode = 'plain'
    conv_thr =  1.0d-7
    mixing_beta = 0.4
 /

CELL_PARAMETERS cubic
4.67949806203093   0.01748694030527            0.0
0.01748694030527   4.67949806203093            0.0
0.0                  0.0        14.86454068421497

ATOMIC_SPECIES
 Ti  47.88    Ti.pw91-nsp-van.UPF
 O   15.9994  O.pw91-van_ak.UPF
 W   183.85   W.pw91-nsp-van.UPF

ATOMIC_POSITIONS angstrom
 Ti 0.000000000  0.000000000  14.834375870
 ...
 W 2.348492501  2.348492501  4.459151146

K_POINTS  crystal
64
  0.00000000  0.00000000  0.00000000  1.562500e-02
  ...
  0.75000000  0.75000000  0.75000000  1.562500e-02

======================== Input file Ti9WO20.pw2wan
&inputpp
   outdir = '../tmp/'
   prefix = 'Ti9WO20'
   seedname = 'Ti9WO20'
   spin_component = 'none'
   write_mmn = .true.
   write_amn  = .true.
   write_unk   = .true.
   wan_mode  = 'standalone'
/
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From a.mostofi at imperial.ac.uk  Mon Apr 14 21:42:32 2008
From: a.mostofi at imperial.ac.uk (Arash Mostofi)
Date: Mon, 14 Apr 2008 20:42:32 +0100
Subject: [Wannier] transfering data from PW to wannier
In-Reply-To: <b87030b30804141131q203a35c4yf7f88e20c5b48461@mail.gmail.com>
References: <b87030b30804141131q203a35c4yf7f88e20c5b48461@mail.gmail.com>
Message-ID: <4803B3A8.3040103@imperial.ac.uk>

Dear Masoud

This error means that the lattice vectors that you've defined in your 
pwscf input file does not quite match the ones you've defined in the 
wannier90 input file: pw2wannier90 checks that the two are identical to 
a tolerance of 10^-6 (in alat units, if I recall correctly) before 
proceeding.

Hope that helps and don't forget to sign your name *and* affiliation on 
emails to the list.

Cheers

Arash

-- 
:------------------------------------------------------------:
: Dr. Arash A. Mostofi           :: a.mostofi at imperial.ac.uk :
: Lecturer and RCUK Fellow       ::                          :
: Depts. of Materials & Physics  ::                          :
: Imperial College London        :: T  +44 (0)207 594 6753   :
: London SW7 2AZ, United Kingdom :: F  +44 (0)207 594 6757   :
:------- http://www.cmth.ph.ic.ac.uk/people/a.mostofi -------:


Masoud Aryanpour wrote:
> Dear Wannier Users,
> 
> I am simulating a system composed of transition metals and oxygen.
> The SCF and NSCF calculations finish sucessfully. However in transfering
> the results to wannier, I receive an error message, which apparently 
> comes from the
> nnkp file. The compuational steps and the input files are given below.
> 
> Any help is appreciated.
> Regards,
> Masoud
> 
> ===================================
> 1)  pw.x < Ti9WO20.scf > Ti9WO20.scf.out
>      - no error
> 2)  pw.x < Ti9WO20.nscf > Ti9WO20.nscf.out
>      - no error
> 3)   wannier90.x -pp Ti9WO20
>       - no error
> 4)   pw2wannier90.x < Ti9WO20.pw2wan
>       - Error:
>        Wannier mode is: standalone
>        -----------------
>        *** Reading nnkp
>        -----------------
>        Checking info from wannier.nnkp file
>        Something wrong!
>        rlatt(i,j) =   14.8645417730346       at(i,j)=   14.8645406842150
> 
> ============================Input file Ti9WO20.scf
>  &control
>     calculation='scf',
>     restart_mode= 'from_scratch',
>     prefix='Ti9WO20' ,
>     pseudo_dir = '../pseudo/',
>     outdir='../tmp/'
>    disk_io = 'high'
>  /
>  &system
>     ibrav= 0,
>     celldm(1)= 1.88972598857892,
>     nat= 30, ntyp= 3, nbnd = 140
>     ecutwfc =30
>  /
>  &electrons
>     diagonalization = 'david'
>     mixing_mode = 'plain'
>     conv_thr =  1.0d-6
>     mixing_beta = 0.4
>  /
> 
> CELL_PARAMETERS cubic
> 4.67949806203093   0.01748694030527            0.0
> 0.01748694030527   4.67949806203093            0.0
> 0.0                  0.0        14.86454068421497
> 
> ATOMIC_SPECIES
>  Ti  47.88    Ti.pw91-nsp-van.UPF
>  O   15.9994  O.pw91-van_ak.UPF
>  W   183.85   W.pw91-nsp-van.UPF
> 
> ATOMIC_POSITIONS angstrom
>  Ti 0.000000000  0.000000000  14.834375870  
>  ...
>  W 2.348492501  2.348492501  4.459151146
> 
> K_POINTS  crystal
> 64
>  0.00000000  0.00000000  0.00000000  1.562500e-02
>   ...
>   0.75000000  0.75000000  0.75000000  1.562500e-02
> 
> ============================Input file Ti9WO20.nscf
> 
>  &control
>     calculation='nscf',
>     !restart_mode= 'from_scratch',
>     prefix='Ti9WO20' ,
>     pseudo_dir = '../pseudo/',
>     outdir='../tmp/'
>    disk_io = 'high'
>  /
>  &system
>     ibrav= 0,
>     celldm(1)= 1.88972598857892,
>     nat= 30, ntyp= 3, nbnd = 140
>     ecutwfc =30
>  /
>  &electrons
>     diagonalization = 'david'
>     mixing_mode = 'plain'
>     conv_thr =  1.0d-7
>     mixing_beta = 0.4
>  /
> 
> CELL_PARAMETERS cubic
> 4.67949806203093   0.01748694030527            0.0
> 0.01748694030527   4.67949806203093            0.0
> 0.0                  0.0        14.86454068421497
> 
> ATOMIC_SPECIES
>  Ti  47.88    Ti.pw91-nsp-van.UPF
>  O   15.9994  O.pw91-van_ak.UPF
>  W   183.85   W.pw91-nsp-van.UPF
> 
> ATOMIC_POSITIONS angstrom
>  Ti 0.000000000  0.000000000  14.834375870  
>  ...
>  W 2.348492501  2.348492501  4.459151146
> 
> K_POINTS  crystal
> 64
>   0.00000000  0.00000000  0.00000000  1.562500e-02
>   ...
>   0.75000000  0.75000000  0.75000000  1.562500e-02
> 
> ======================== Input file Ti9WO20.pw2wan
> &inputpp
>    outdir = '../tmp/'
>    prefix = 'Ti9WO20'
>    seedname = 'Ti9WO20'
>    spin_component = 'none'
>    write_mmn = .true.
>    write_amn  = .true.
>    write_unk   = .true.
>    wan_mode  = 'standalone'
> /
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier


From a.mostofi at imperial.ac.uk  Wed Apr 16 12:06:19 2008
From: a.mostofi at imperial.ac.uk (Arash Mostofi)
Date: Wed, 16 Apr 2008 11:06:19 +0100
Subject: [Wannier] Wannier90 paper
Message-ID: <4805CF9B.6080606@imperial.ac.uk>

Dear Wannier90 users

I'd like to draw your attention to a paper describing Wannier90,
to be published in the next issue of Computer Physics Communications:

Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
AA Mostofi, JR Yates, Y-S Lee, I Souza, D Vanderbilt and N Marzari
Comput. Phys. Commun. 178, 685 (2008)

Please use this citation in publications arising from use of the code,

Best regards

Arash

-- 
:------------------------------------------------------------:
: Dr. Arash A. Mostofi           :: a.mostofi at imperial.ac.uk :
: Lecturer and RCUK Fellow       ::                          :
: Depts. of Materials & Physics  ::                          :
: Imperial College London        :: T  +44 (0)207 594 6753   :
: London SW7 2AZ, United Kingdom :: F  +44 (0)207 594 6757   :
:------- http://www.cmth.ph.ic.ac.uk/people/a.mostofi -------:


From masoud.aryanpour at gmail.com  Thu Apr 17 00:44:16 2008
From: masoud.aryanpour at gmail.com (Masoud Aryanpour)
Date: Wed, 16 Apr 2008 18:44:16 -0400
Subject: [Wannier] transfering data from PW to wannier
In-Reply-To: <b87030b30804141131q203a35c4yf7f88e20c5b48461@mail.gmail.com>
References: <b87030b30804141131q203a35c4yf7f88e20c5b48461@mail.gmail.com>
Message-ID: <b87030b30804161544r2c95139ekdaa2a33560303d26@mail.gmail.com>

Dear Arash,

Thanks for your reply.

1) I restarted and redid all the calculations using the same number of
digits after the decimal point for the unit cell parameters in both PW and
Wannier input files
=================== in PW nscf file
CELL_PARAMETERS cubic
4.679498062,   0.0174869403,            0.0000000000,
0.017486940,   4.6794980620,            0.0000000000,
0.000000000,   0.0000000000,           14.8645406842,
================= in Wannier input file
begin unit_cell_cart
4.67949806203093   0.01748694030527            0.00000000000000
0.01748694030527   4.67949806203093            0.00000000000000
0.00000000000000   0.00000000000000          14.86454068421497
end unit_cell_cart
=====================
2)Unfortunately, the same error message appears when using pw2wannier90.x:
-----------------
  *** Reading nnkp
  -----------------

  Checking info from wannier.nnkp file

  Something wrong!

  rlatt(i,j) =   14.8645417730346       at(i,j)=   14.8645406842150
============================

I am wondering if what I did was the right approach to fix the problem or
not.
Another guess is that the internal precision of calculations/output results
by pw.x is somehow different from what wannier90.x and/or pw2wannier90.x
expect.

Regards,
Masoud

Dr. Masoud Aryanpour
Postdoctoral associate
Baker Lab, P.O. Box 98
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY
EMAIL: ma526 at cornell.edu
PHONE: 607-255-3681
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From a.mostofi at imperial.ac.uk  Thu Apr 17 09:44:41 2008
From: a.mostofi at imperial.ac.uk (Arash Mostofi)
Date: Thu, 17 Apr 2008 08:44:41 +0100
Subject: [Wannier] transfering data from PW to wannier
In-Reply-To: <b87030b30804161544r2c95139ekdaa2a33560303d26@mail.gmail.com>
References: <b87030b30804141131q203a35c4yf7f88e20c5b48461@mail.gmail.com>
	<b87030b30804161544r2c95139ekdaa2a33560303d26@mail.gmail.com>
Message-ID: <4806FFE9.3030008@imperial.ac.uk>

Dear Masoud

Looking back at your input file from your original email, I notice that
the problem lies in the fact that you're using ibrav=0 and have set
celldm(1)=1.88972598857892. This means that the lattice vectors you've
defined in the CELL_PARAMETERS block are in units of celldm(1)*bohr (see
Docs/INPUT_PW in the espresso distribution). So celldm(1) should be the
conversion factor angstrom/bohr, and you should try to use the same
value that is used internally in pwscf. Your celldm(1) is probably not
quite the same, hence the error.

The other solution is to set celldm(1)=0 and give the CELL_PARAMETERS in
units of bohr, and provide exactly the same values in the wannier input
file, using the optinal "bohr" argument in the unit_cell_cart block.

Hope that helps

Arash

-- 
:------------------------------------------------------------:
: Dr. Arash A. Mostofi           :: a.mostofi at imperial.ac.uk :
: Lecturer and RCUK Fellow       ::                          :
: Depts. of Materials & Physics  ::                          :
: Imperial College London        :: T  +44 (0)207 594 6753   :
: London SW7 2AZ, United Kingdom :: F  +44 (0)207 594 6757   :
:------- http://www.cmth.ph.ic.ac.uk/people/a.mostofi -------:


Masoud Aryanpour wrote:
> Dear Arash,
> 
> Thanks for your reply.
> 
> 1) I restarted and redid all the calculations using the same number of 
> digits after the decimal point for the unit cell parameters in both PW 
> and Wannier input files
> =================== in PW nscf file
> CELL_PARAMETERS cubic
> 4.679498062,   0.0174869403,            0.0000000000,
> 0.017486940,   4.6794980620,            0.0000000000,
> 0.000000000,   0.0000000000,           14.8645406842,
> ================= in Wannier input file
> begin unit_cell_cart
> 4.67949806203093   0.01748694030527            0.00000000000000
> 0.01748694030527   4.67949806203093            0.00000000000000
> 0.00000000000000   0.00000000000000          14.86454068421497
> end unit_cell_cart
> =====================
> 2)Unfortunately, the same error message appears when using pw2wannier90.x:
> -----------------
>   *** Reading nnkp
>   -----------------
> 
>   Checking info from wannier.nnkp file
> 
>   Something wrong!
> 
>   rlatt(i,j) =   14.8645417730346       at(i,j)=   14.8645406842150
> ============================
> 
> I am wondering if what I did was the right approach to fix the problem 
> or not.
> Another guess is that the internal precision of calculations/output 
> results by pw.x is somehow different from what wannier90.x and/or 
> pw2wannier90.x expect.
> 
> Regards,
> Masoud
> 
> Dr. Masoud Aryanpour
> Postdoctoral associate
> Baker Lab, P.O. Box 98
> Department of Chemistry and Chemical Biology
> Cornell University
> Ithaca, NY
> EMAIL: ma526 at cornell.edu <mailto:ma526 at cornell.edu>
> PHONE: 607-255-3681
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier





From nafiserb at gmail.com  Mon Apr 21 22:14:05 2008
From: nafiserb at gmail.com (nafise rezaei)
Date: Mon, 21 Apr 2008 23:44:05 +0330
Subject: [Wannier] example8
Message-ID: <785b26a90804211314x78761c7bjb881dfba631b5913@mail.gmail.com>

Dear all,

I ran example8, but I wanted to consider that generated MLWF's are real or not.
I ran as has been told in Tutorial. First I ran PWSCF: pw.x <iron.scf>
scf.out  and  pw.x <iron.nscf> nscf.out
Then I ran: wannier90.x   ?pp  iron_up   and  wannier90.x   ?pp  iron_dn
After these steps I changed write_unk   = .false. to write_unk  =
.true.  in iron_up.pw2wan and iron_dn.pw2wan files. Then I ran
pw2wannier90.x <iron_up.pw2wan> pw2wan_up.out  and pw2wannier90.x
<iron_dn.pw2wan> pw2wan_dn.out.
After that, I ran wannier90 to compute the MLWF: wannier90.x  iron_up
  and     wannier90.x  iron_dn .
I plotted  band structure and comparison with PWSCF band structure in
inner window.
After these steps, I added these keywords to iron_up.win file:
restart   = plot
spin       = up
wannier_plot    = true
wannier_plot_supercell  = 3
and I added these keywords to iron_dn.win file:
restart   = plot
spin       = down
wannier_plot    = true
wannier_plot_supercell  = 3
and reran wannier90: wannier90.x  iron_up    and     wannier90.x
iron_dn  . in iron_up.wout, maximum Im/Re ratio is equal 0.000001 for
all WFs(That shown MLWFs are real).But I have these numbers in
iron_dn.wout: (That shown MLWF are complex)
      Wannier Function Num:    1       Maximum Im/Re Ratio =   21.811507
      Wannier Function Num:    2       Maximum Im/Re Ratio =   22.528821
      Wannier Function Num:    3       Maximum Im/Re Ratio =   24.674769
      Wannier Function Num:    4       Maximum Im/Re Ratio =   20.282017
      Wannier Function Num:    5       Maximum Im/Re Ratio =   23.830240
      Wannier Function Num:    6       Maximum Im/Re Ratio =   21.288358
      Wannier Function Num:    7       Maximum Im/Re Ratio =   34.818570
      Wannier Function Num:    8       Maximum Im/Re Ratio =   32.058029
      Wannier Function Num:    9       Maximum Im/Re Ratio =   29.954901
Are these result reasonable? are MLWFs for spin down always complex in
magnetic systems ? my system is CrAs, and that is half metal. I could
obtain MLWF that are real for spin up .but for spin down I tested
various of trial localized orbital but I couldnot obtain MLWF that be
real.

Best regards,


From jry20 at cam.ac.uk  Sat Apr 26 18:59:46 2008
From: jry20 at cam.ac.uk (Jonathan Yates)
Date: Sat, 26 Apr 2008 17:59:46 +0100 (BST)
Subject: [Wannier] example8
In-Reply-To: <785b26a90804211314x78761c7bjb881dfba631b5913@mail.gmail.com>
References: <785b26a90804211314x78761c7bjb881dfba631b5913@mail.gmail.com>
Message-ID: <Pine.LNX.4.63.0804261741590.28325@tcmpc8.phy.cam.ac.uk>

On Mon, 21 Apr 2008, nafise rezaei wrote:

> I ran example8, but I wanted to consider that generated MLWF's are real or not.

Nafise,

  Sorry for the delay in replying (busy week..)

  It sounds like you are doing exactly the right steps. Indeed when I 
reproduce the calculation for iron I find wannier90 tells me the down MLWF 
are not real.
  Of course they should be real, so this is a coding bug.

I believe the error lies in pw2wannier90: it is writing the up spin u_nk 
in the files UNK00n.2 (when it should write the down spin u_nk). This 
explains why you get good spreads and interpolated band-structure, but the 
MLWF appear complex.

  with default pw2wannier90
      Wannier Function Num:    1       Maximum Im/Re Ratio =   19.686868
      Wannier Function Num:    4       Maximum Im/Re Ratio =   23.219154

line#1519 of pw2wannier90 reads
  call davcio (evc, nwordwfc, iunwfc, ikevc, -1 )
change this to
  call davcio (evc, nwordwfc, iunwfc, ik, -1 )

  and we get

      Wannier Function Num:    1       Maximum Im/Re Ratio =    0.000005
      Wannier Function Num:    4       Maximum Im/Re Ratio =    0.000005

  as expected.
We'll update the version of pw2wannier90 at www.wannier.org as soon as 
possible.

  Thanks for spotting this

  Yours
   Jonathan


btw. I'm going to take this opportunity to reproduce a quote from this 
month's Physics Today: Phillip Anderson has a article on bonding

  "There is a way within band theory of understanding the locality of most 
chemistry using Gregor Wannier's wonderful transformation from band 
wavefunctions to atomic-like ones, but this wasn't really understood until 
the late 1960's, and is still little used by band theorists and quantum 
chemists"
  [of course the last part is not so true these days!]




-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461



From f_mirjani at ph.iut.ac.ir  Sun Apr 27 09:49:53 2008
From: f_mirjani at ph.iut.ac.ir (fatemeh.mirjani)
Date: Sun, 27 Apr 2008 11:19:53 +0330 (IRST)
Subject: [Wannier] WIEN2k & Wannier90
In-Reply-To: <9633983.1711209277557508.JavaMail.root@mta.iut.ac.ir>
Message-ID: <19346704.4141209282593711.JavaMail.root@mta.iut.ac.ir>

Dear Wannier90 users;

I want to convert the wave functions from (L)APW (in WIEN2k code) to MLWFs. These days I have succeeded to extract the wave functions from WIEN2k. WIEN2k does not have any interface to Wannier90 (such as Espresso).Firstly I should calculate M(k,b)=<u_k|u_k+b> but For calculating this overlap matrix I don't know what should I do about b-vectors? 
Respect to the group of kpoints that I choose in WIEN2k how I can construct b-vectors?

I'm anxiously looking forward your reply and guidelines.

-- 
Best Regards
Fatemeh Mirjani
Computational Condensed Matter Research Lab.
Affiliated ICTP Center,
Physics Department, Isfahan University of Technology, Iran
Email: f_mirjani at ph.iut.ac.ir 
Tel/Fax Office: +98311-3913746
Tel Lab.: +98311-3913731





From marzari at MIT.EDU  Sun Apr 27 14:34:50 2008
From: marzari at MIT.EDU (Nicola Marzari)
Date: Sun, 27 Apr 2008 08:34:50 -0400
Subject: [Wannier] WIEN2k & Wannier90
In-Reply-To: <19346704.4141209282593711.JavaMail.root@mta.iut.ac.ir>
References: <19346704.4141209282593711.JavaMail.root@mta.iut.ac.ir>
Message-ID: <481472EA.1010906@mit.edu>



Dear Fatemeh.


this is a fairly complex undertaking. Everything about b-vectors
is the easy part, and explained in great detail both in the 1997
PRB and in the 2008 CPC papers, cited on the website.

Calculating the M_mn and the A_mn matrix elements is fairly more
complex - Michel Posternak did it for (F)LAPW a few years ago
(the 2002 MnO PRB) and you might want to get in touch directly with him.

All the best,

			nicola



fatemeh.mirjani wrote:
> Dear Wannier90 users;
> 
> I want to convert the wave functions from (L)APW (in WIEN2k code) to MLWFs. These days I have succeeded to extract the wave functions from WIEN2k. WIEN2k does not have any interface to Wannier90 (such as Espresso).Firstly I should calculate M(k,b)=<u_k|u_k+b> but For calculating this overlap matrix I don't know what should I do about b-vectors? 
> Respect to the group of kpoints that I choose in WIEN2k how I can construct b-vectors?
> 
> I'm anxiously looking forward your reply and guidelines.
> 


-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu


From alexys at fc.unesp.br  Mon Apr 28 21:11:41 2008
From: alexys at fc.unesp.br (Alexys Bruno Alfonso)
Date: Mon, 28 Apr 2008 16:11:41 -0300
Subject: [Wannier] running Wannier90 on Visual Fortran
Message-ID: <20080428161141.gt6b13aa2os4os8c@webmail.fc.unesp.br>

Dear colleagues,

I am a new user of Wannier90. I have not succeeded to compile the  
source codes in Digital Visual Fortran, Windows XP. I believe I did  
not understand the installation procedures. Can anybody tell me how to  
do it?

Very grateful,

A. Bruno-Alfonso

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