From r95222066 at ntu.edu.tw  Thu Jul 19 14:48:18 2007
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Thu, 19 Jul 2007 20:48:18 +0800
Subject: [Wannier] Batio3.nscf file may be wrong in running ./pw2wannier90.x
	process
Message-ID: <20070719204818.hlh3s6of40sog8s4@wmail1.cc.ntu.edu.tw>

     hi, I'm doing Batio3 as an example.I wanna run the process  
./pw2wannier90.x to automatically generate amn,mmn,and eig film. I use  
  ./utilities/kmesh 4 4 4
to generate my kpoints in Batio3.nscf ,but something goes wrong.
here is my error message as follow.
------------------------------------------------------------------------
Reading nscf_save data

      nbndx  =    40  nbnd   =    40  natomwfc =    35  npwx   =    1189
      nelec  =  40.00  nkb   =    60  ngl    =     143

      Check: negative/imaginary core charge=   -0.000003    0.000000

   Spin CASE ( default = unpolarized )

   Wannier mode is: standalone

   -----------------
   *** Reading nnkp
   -----------------

   Checking info from wannier.nnkp file

   - Real lattice is ok
   - Reciprocal lattice is ok
   Something wrong!
   k-point            2  is wrong
   0.000000000000000E+000  0.250000000000000       0.000000000000000E+000
   0.000000000000000E+000  0.000000000000000E+000  0.250000000000000
----------------------------------------------------------------------------

Thanks and best regards,

Bing-hong Chen




From jry20 at cam.ac.uk  Thu Jul 19 18:10:02 2007
From: jry20 at cam.ac.uk (Jonathan Yates)
Date: Thu, 19 Jul 2007 17:10:02 +0100 (BST)
Subject: [Wannier] Batio3.nscf file may be wrong in running
 ./pw2wannier90.x process
In-Reply-To: <20070719204818.hlh3s6of40sog8s4@wmail1.cc.ntu.edu.tw>
References: <20070719204818.hlh3s6of40sog8s4@wmail1.cc.ntu.edu.tw>
Message-ID: <Pine.LNX.4.63.0707191705050.27059@tcmpc12.phy.cam.ac.uk>

On Thu, 19 Jul 2007, r95222066 at ntu.edu.tw wrote:

>     hi, I'm doing Batio3 as an example.I wanna run the process
> ./pw2wannier90.x to automatically generate amn,mmn,and eig film. I use
>  ./utilities/kmesh 4 4 4
> to generate my kpoints in Batio3.nscf ,but something goes wrong.
> here is my error message as follow.
> ------------------------------------------------------------------------
>   Something wrong!
>   k-point            2  is wrong
>   0.000000000000000E+000  0.250000000000000       0.000000000000000E+000
>   0.000000000000000E+000  0.000000000000000E+000  0.250000000000000
> ----------------------------------------------------------------------------

Bing-hong,

  You need to have the same list of kpoints in both the nscf file, and the 
wannier input file (*.win).

the Kmesh utility can write kpoints in both formats (the pwscf list needs 
the weights - even though they are not too meaningful in that case).

kmesh 4 4 4        (for pwscf format)
kemsh 4 4 4 w      (for wannier90 format).

  So update your *.win file with the correct kpoints.
  Regenerate the nnkp file with wannier90.x -pp <seedname>
  and rerun pw2wannier90

   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 r95222066 at ntu.edu.tw  Fri Jul 20 16:37:19 2007
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Fri, 20 Jul 2007 22:37:19 +0800
Subject: [Wannier] hi,
	I would like to ask how to generate *.xsf file? Thanks a lot.
Message-ID: <20070720223719.ag1djyisysks4w08@wmail1.cc.ntu.edu.tw>

   hi, I 'm doing Batio3 as an example. Thanks for Mr.Jonathan answers before.
  I can run the whole wannier90 procedure. But today when I want to  
use wannier90.x to generate Batio3.xsf file like example1 (gaas). I  
got a question.
Here is my process:
------------------------------------------------------------------------------
process: My Batio3.win has set wannier_plot=true. Then run wannier90.x Batio3
------------------------------------------------------------------------------
but Batio3.xsf flie does not exist.
    So I take only copper.scf;copper.nscf;copper.pw2wan;copper.win  
files in example 6 as a test. I run example 6 as the steps as follow
   pw.x < copper.scf  > scf.out
   pw.x < copper.nscf > nscf.out
   wannier90.x -pp copper
   pw2wannier90.x < copper.pw2wan > pw2wan.out (this write mnn,amn,eig files)
   wannier90.x copper
, I found the output files have no copper.xsf.

The other question is I got Batio3.bxsf file,but when I use xcrysden  
to open the file . I have a error message. Is the top of some lines in  
Batio3.bxsf file like
------------------------------------------------------------------------------
   BEGIN_INFO
        #
        # this is a Band-XCRYSDEN-Structure-File
        # for Fermi Surface Visualisation
        #
        # Generated by the Wannier90 code http://www.wannier.org
        # On 20Jul2007 at 20:23:28
        #
        Fermi Energy:   0.0000000000000000
   END_INFO

----------------------------------------------------------------------------
must delete ?  Because when I use xcrysden to open example1 gaas.xsf  
filem, i must delete the top of lines which have # sign in gaas.xsf  
file.

regards
Bing-Hong Chen


From lee0su at MIT.EDU  Fri Jul 20 21:02:37 2007
From: lee0su at MIT.EDU (Young-Su Lee)
Date: Fri, 20 Jul 2007 15:02:37 -0400
Subject: [Wannier] hi,
 I would like to ask how to generate *.xsf file? Thanks a lot.
In-Reply-To: <20070720223719.ag1djyisysks4w08@wmail1.cc.ntu.edu.tw>
References: <20070720223719.ag1djyisysks4w08@wmail1.cc.ntu.edu.tw>
Message-ID: <46A106CD.7050605@mit.edu>

Dear Bing-hong,

>------------------------------------------------------------------------------
>process: My Batio3.win has set wannier_plot=true. Then run wannier90.x Batio3
>------------------------------------------------------------------------------
>but Batio3.xsf flie does not exist.
>  
>
Do you have

write_unk = .true.

in pw2wannier90.x input?
If no, you should rerun pw2wannier90.x with this option, and then 
wannier90.x again.
And the file names will not be Batio3.xsf. One xsf is generated per each 
WF, e.g.  Batio3_00004.xsf for the fourth one.

If you already have UNK* files but still are not able to get *xsf, 
please post the error messages.

>    So I take only copper.scf;copper.nscf;copper.pw2wan;copper.win  
>files in example 6 as a test. I run example 6 as the steps as follow
>   pw.x < copper.scf  > scf.out
>   pw.x < copper.nscf > nscf.out
>   wannier90.x -pp copper
>   pw2wannier90.x < copper.pw2wan > pw2wan.out (this write mnn,amn,eig files)
>   wannier90.x copper
>, I found the output files have no copper.xsf.
>
>  
>
If you are using the input files as they are, copper.bxsf will be 
created, not copper.xsf.

>The other question is I got Batio3.bxsf file,but when I use xcrysden  
>to open the file . I have a error message. Is the top of some lines in  
>Batio3.bxsf file like
>------------------------------------------------------------------------------
>   BEGIN_INFO
>        #
>        # this is a Band-XCRYSDEN-Structure-File
>        # for Fermi Surface Visualisation
>        #
>        # Generated by the Wannier90 code http://www.wannier.org
>        # On 20Jul2007 at 20:23:28
>        #
>        Fermi Energy:   0.0000000000000000
>   END_INFO
>
>----------------------------------------------------------------------------
>  
>
It could be due to the fact that there is no state at E=0, but I'm not 
so sure. Readjust "Fermi Energy"
to a energy value where you can find bands. If it doesn't help, post the 
error message.


Young-Su Lee


From r95222066 at ntu.edu.tw  Sun Jul 22 11:24:23 2007
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Sun, 22 Jul 2007 17:24:23 +0800
Subject: [Wannier] hi, I would like to ask how to generate *.xsf file?
Message-ID: <20070722172423.h6juz1x5ao8oowcc@wmail1.cc.ntu.edu.tw>

          I check my Batio3.pw2wan input flie. I have write_unk =3D  
.true. It =20
     had generated UNK*,but still no Batio3.xsf file.
     Here is some top lines of my UNK00001.1
     --------------------------------------------------------------------------
        27          27          27           1          20
       (-3.114419060730155E-003,4.802028170665693E-004)
       (-3.796548945615000E-003,5.853783525116031E-004)
       (-5.463592130836901E-003,8.424146787488749E-004)
       (-6.765393752372161E-003,1.043135517464266E-003)
      
----------------------------------------------------------------------------
         I read Batio3.bxsf file,all eigenvalue are smaller than zero (the =20
     fermi energy default value is just 0). Is that the reason that I can't =20
     open my Batio3.bxsf file? I also view the comment of bsxf format in =20
     Xcrysden website.There is nothing different at all.
        Here is my Batio3.bxsf.It is strange for the bands value are almost =20
     a constant equall -0.34633858E+02.
     ----------------------------------------------------------------------
       BEGIN_INFO
             #
             # this is a Band-XCRYSDEN-Structure-File
             # for Fermi Surface Visualisation
             #
             # Generated by the Wannier90 code http://www.wannier.org
             # On 20Jul2007 at 20:23:28
             #
             Fermi Energy:   0.0000000000000000
        END_INFO

        BEGIN_BLOCK_BANDGRID_3D
       from_wannier_code
        BEGIN_BANDGRID_3D_fermi
                4
                 51           51           51
       0.0 0.0 0.0
          1.591621906588892        0.0000000000000000        0.0000000000000000
         0.0000000000000000         1.591621906588892        0.0000000000000000
         0.0000000000000000        0.0000000000000000         1.591621906588892
       BAND:             1
       -0.34633858E+02
       -0.34633765E+02
       -0.34633488E+02
       -0.34633030E+02
       -0.34632401E+02
       -0.34631611E+02
       -0.34630673E+02
     ------------------------------------------------------------------------
         Here is my Batio3.win file.I think maybe it is something wrong.but =20
     i'm sure the KPOINTS is the same as Batio3.nscf file.
      
----------------------------------------------------------------------------=
     -
     num_bands =3D 20
       num_wann          : 4
       mp_grid           : 4 4 4
       num_iter          : 100




     Begin Kpoint_Path
     G 0.00000  0.00000 0.0000 X 0.00000  0.50000 0.0000
     X 0.00000  0.50000 0.0000 M 0.50000  0.50000 0.0000
     M 0.50000  0.50000 0.0000 R 0.50000  0.50000 0.5000
     K 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
   End Kpoint_Path

     bands_plot =3D .true.
     fermi_surface_plot =3D .true.

     !SYSTEM

     begin unit_cell_cart
     bohr
       7.46  0.00   0.00
       0.00  7.46   0.00
       0.00  0.00   7.46
     end unit_cell_cart

     begin atoms_frac
        Ba    0.000    0.000    0.000
        Ti    0.500    0.500    0.500
        O     0.000    0.500    0.500
        O     0.500    0.500    0.000
        O     0.500    0.000    0.500
     end atoms_frac

     begin projections
     random
     end projections

     begin kpoints
     0.0000  0.0000   0.0000
     0.0000  0.2500   0.0000
     0.0000  0.5000   0.0000
     0.0000  0.7500   0.0000
     .
     .
     end kpoints

     wvfn_formatted=3D.true.
     wannier_plot=3D.true.
     wannier_plot_list =3D1 2 3 4
     -------------------------------------------------------------------------

     Regards
     Bing-Hong Chen



From jry20 at cam.ac.uk  Sun Jul 22 15:44:01 2007
From: jry20 at cam.ac.uk (Jonathan Yates)
Date: Sun, 22 Jul 2007 14:44:01 +0100 (BST)
Subject: [Wannier] hi, I would like to ask how to generate *.xsf file?
In-Reply-To: <20070722172423.h6juz1x5ao8oowcc@wmail1.cc.ntu.edu.tw>
References: <20070722172423.h6juz1x5ao8oowcc@wmail1.cc.ntu.edu.tw>
Message-ID: <Pine.LNX.4.63.0707221420220.27059@tcmpc12.phy.cam.ac.uk>

Bing-Hong,

  I suggest carefully reading the paper

Maximally-localized Wannier functions in perovskites: Cubic BaTiO3
Authors: Nicola Marzari, David Vanderbilt
http://arxiv.org/abs/cond-mat/9802210

> .true. It had generated UNK*,but still no Batio3.xsf file.

  If you have UNK* files, and wannier_plot = .true. in the *win file; then 
Wannier90 will either write *.xsf files or give you an error message (if 
something was wrong).

  I note that you are using formatted UNK* files. I suggest using 
unformatted files as they are quicker to read/write and use less disk 
space. unformatted is the default.

>         I read Batio3.bxsf file,all eigenvalue are smaller than zero (the =20
>     fermi energy default value is just 0). Is that the reason that I can't =20
>     open my Batio3.bxsf file? I also view the comment of bsxf format in =20
>     Xcrysden website.There is nothing different at all.

  I'm confused as to why you are trying to look at the Fermi surface of 
an insulator.... (there might be a legitimate reason, but I thought I 
should raise the point).

  However, Xcrysden should open any bxsf file that Wannier90 writes
    1- Confirm that you can open other bxsf files (ie those generated by 
the tutorial examples). If not there is probably an issue with your 
Xcrysden install.
    2- I assume Xcrysden gives you an error message when it fails to open 
that file. Send me the error message and your bxsf file.


>        Here is my Batio3.bxsf.It is strange for the bands value are almost =20
>     a constant equall -0.34633858E+02.

It is as expected. You asked for WF for the 4 lowest bands. They 
correspond to localised atomic-like states; therefore they have little 
dispersion in k.


  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 r95222066 at ntu.edu.tw  Wed Jul 25 06:12:01 2007
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Wed, 25 Jul 2007 12:12:01 +0800
Subject: [Wannier] Wannier Digest, Vol 1, Issue 45 ,
	How to generate *.xsf file .
Message-ID: <20070725121201.6ljnmlc2qogookog@wmail1.cc.ntu.edu.tw>

   Here is the comment of Wannier Digest, Vol 1, Issue 45
---------------------------------------------------------------------------
If you have UNK* files, and wannier_plot = .true. in the *win file; then
Wannier90 will either write *.xsf files or give you an error message (if
something was wrong).
---------------------------------------------------------------------------

     Thanks for your help.I have resovled the second problem about how to use
Xcrysden to open Batio3.bxsf file.I updated XCrySDen-B1.0bin-static file to
XCrySDen-1.4.1bin-static file,and it works.
     But I'm not understand the first problem about how to generate  
Batio3.xsf film.The
test of example6(copper)  has UNK* files and I set wannier_plot =  
.true. the in the
copper.win file,too.I also check all outputfile about wannier90.No  
error messages
appeared.Now,I am confused with which process may be wrong.

Regards Bing-Hong Chen


From r95222066 at ntu.edu.tw  Thu Jul 26 16:45:55 2007
From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw)
Date: Thu, 26 Jul 2007 22:45:55 +0800
Subject: [Wannier] Finally,
	I have notice the error why I can't generate *.xsf file
Message-ID: <20070726224555.94be4avb4coc4ggs@wmail1.cc.ntu.edu.tw>

   Dear all,
        As several days passed,I have finally notice where may be wrong .
here is wannier example1 gaas.wout,and it is correct
--------------------------------------------------------------------------------
  *---------------------------------------------------------------------------*
  |                               PLOTTING                                    |
  *---------------------------------------------------------------------------*

       Wannier Function Num:    1       Maximum Im/Re Ratio =    0.033145
       Wannier Function Num:    2       Maximum Im/Re Ratio =    0.031636
       Wannier Function Num:    3       Maximum Im/Re Ratio =    0.030402
       Wannier Function Num:    4       Maximum Im/Re Ratio =    0.033045

  Time for plotting              1.633 (sec)
  Total Execution Time           1.783 (sec)
-------------------------------------------------------------------------------
Here is my Batio3.wout
-------------------------------------------------------------------------------
  *---------------------------------------------------------------------------*
  |                               PLOTTING                                    |
  *---------------------------------------------------------------------------*


  Calculating interpolated band-structure

  Time to calculate interpolated band structure       0.047 (sec)


  Calculating Fermi surface

  Time to calculate interpolated Fermi surface      10.179 (sec)

       Wannier Function Num:    1       Maximum Im/Re Ratio =    0.000000
       Wannier Function Num:    2       Maximum Im/Re Ratio =    0.000000
       Wannier Function Num:    3       Maximum Im/Re Ratio =    0.000000
       Wannier Function Num:    4       Maximum Im/Re Ratio =    0.000000

  Time for plotting             19.156 (sec)
  Total Execution Time          32.550 (sec)
-----------------------------------------------------------------------------

     The difference of gaas.wout and Batio3.wout is the Maximum Im/Re  
Ratio =    0.000000  in my Batio3.wout file.
     So I would like to ask is there something wrong ?

Regards
Bing-Hong Chen


From jry20 at cam.ac.uk  Sun Jul 29 10:18:39 2007
From: jry20 at cam.ac.uk (Jonathan Yates)
Date: Sun, 29 Jul 2007 09:18:39 +0100
Subject: [Wannier] Finally,
	I have notice the error why I can't generate *.xsf file
In-Reply-To: <20070726224555.94be4avb4coc4ggs@wmail1.cc.ntu.edu.tw>
References: <20070726224555.94be4avb4coc4ggs@wmail1.cc.ntu.edu.tw>
Message-ID: <3499ABFB-5CF6-4A8D-9C00-940E40F71130@cam.ac.uk>


On 26 Jul 2007, at 15:45, r95222066 at ntu.edu.tw wrote:

>
>
>   Time to calculate interpolated Fermi surface      10.179 (sec)
>
>        Wannier Function Num:    1       Maximum Im/Re Ratio =     
> 0.000000
>        Wannier Function Num:    2       Maximum Im/Re Ratio =     
> 0.000000
>        Wannier Function Num:    3       Maximum Im/Re Ratio =     
> 0.000000
>        Wannier Function Num:    4       Maximum Im/Re Ratio =     
> 0.000000
>
>   Time for plotting             19.156 (sec)
>   Total Execution Time          32.550 (sec)
> ---------------------------------------------------------------------- 
> -------
>
>      The difference of gaas.wout and Batio3.wout is the Maximum Im/Re
> Ratio =    0.000000  in my Batio3.wout file.
>      So I would like to ask is there something wrong ?
>

No, the above is fine.
  It just means your MLWF can be chosen to be very real. Which is not  
surprising if they are localised atomic-like states with little  
dispersion (ie the minimiser doesn't have to do any real work).

If you are still not seeing the *.xsf files, then I am confused. You  
are clearly entering and exiting the plotting routine. I can only  
suggest re-running with a different compiler/machine.

  If that fails; as a last resort.

1- Rerun the calculation from scratch
2- type  'ls -alt > dir.dat'
3- send that file + inputs and output directly to Arash and myself  
(note I won't reply for a week). ie *.scf *.nscf *.pw2wan *.win  
*.wout etc

  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