[Wannier] about the wannier90_hr.dat file

[Gianluca Giovannetti]

Dear Jonathan,

thank you for the reply.

Using:

guiding_centres = T

the situation improves:

 Cycle:   1000
  LINE --> Iteration                     :        1000
  LINE --> Spread at initial point       :   87.6286372239062
  LINE --> Spread at trial step          :   87.6286372239063
  LINE --> Slope along search direction  : -1.541916642988277E-017
  LINE --> ||SD gradient||^2             :  1.544096354738086E-015
  LINE --> Trial step length             :   2.00000000000000
  LINE --> Optimal parabolic step length :  4.338226673863846E-004
  LINE --> Spread at predicted minimum   :   87.6286372239062
  LINE --> CG coefficient                :  0.999995534026802
  WF centre and spread    1  (  8.776812,  0.465560,  7.738687 )
 58.36280050 <<<-----------
  WF centre and spread    2  (  5.485742,  9.409140,  8.702739 )
9.81781675
  WF centre and spread    3  (  7.665904,  4.358372,  8.556469 )
9.82773595
  WF centre and spread    4  (  3.155283,  4.303197,  8.509082 )
9.62028402
  Sum of centres and spreads ( 25.083740, 18.536269, 33.506978 )
 87.62863722

   1000     0.000E+00     0.0000000393       87.6286372239      35.11  <--
CONV
        O_D=     48.5782103 O_OD=      0.0676344 O_TOT=     87.6286372 <--
SPRD
 Delta: O_D=  0.0000000E+00 O_OD= -0.1554312E-14 O_TOT=  0.0000000E+00 <--
DLTA

the center of the first WF is now at the correct place (center of one of
the molecular sites) but still the spread is too big. :-(

cheers,

Gianluca

On Mon, Dec 5, 2011 at 1:01 AM, Jonathan Yates <
jonathan.yates at materials.ox.ac.uk> wrote:

>
> On 3 Dec 2011, at 14:39, Gianluca Giovannetti wrote:
>
> > Dear All,
> >
> >
> > However in the wannier90.wout the spread of one of the Wannier functions
> is very large (----> 152.37216676):
> >
> >  Cycle:   1000
> >   WF centre and spread    1  (  6.466896,  3.625330,  2.430574 )
> 152.37216676
> >   WF centre and spread    2  (  5.485734,  9.409137,  8.702740 )
> 9.81928932
> >   WF centre and spread    3  (  7.666070,  4.358506,  8.556600 )
> 9.83226929
> >   WF centre and spread    4  (  3.155228,  4.303197,  8.509269 )
> 9.62144690
> >   Sum of centres and spreads ( 22.773929, 21.696169, 28.199184 )
> 181.64517227
> >
> > 2) How can i get a small SPREAD?
>
> Gianluca,
>
>  Try re-running the calculation with
> guiding_centres = T
>
>  I think you have a problem with the code finding the wrong branch cut for
> the complex log in the evaluation of Omega_D (ie your total Omega_D is
> huge, but Omega_OD is sensible). The guiding centres option should help
> take the correct branch cut.
>
>
>  Jonathan
>
>
>
>
> --
> Department of Materials, University of Oxford, Parks Road, Oxford, OX1
> 3PH, UK
> tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/
>
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