[Pw_forum] Fwd: Error when using wannier_ham.x for graphene

[Dmitry Korotin]

Helllo,
it looks like you have chosen a wrong set of energy bands for projecting
procedure.
That is the output of projwfc.x for you graphene structure:
------
     state #   1: atom   1 (C  ), wfc  1 (l=0 m= 1)
     state #   2: atom   1 (C  ), wfc  2 (l=1 m= 1)
     state #   3: atom   1 (C  ), wfc  2 (l=1 m= 2)
     state #   4: atom   1 (C  ), wfc  2 (l=1 m= 3)
     state #   5: atom   2 (C  ), wfc  1 (l=0 m= 1)
     state #   6: atom   2 (C  ), wfc  2 (l=1 m= 1)
     state #   7: atom   2 (C  ), wfc  2 (l=1 m= 2)
     state #   8: atom   2 (C  ), wfc  2 (l=1 m= 3)

 k =   0.0000000000  0.0000000000  0.0000000000
==== e(   1) =   -20.53160 eV ====
     psi = 0.490*[#   1]+0.490*[#   5]+
    |psi|^2 = 0.981
==== e(   2) =    -8.84241 eV ====
     psi = 0.474*[#   2]+0.474*[#   6]+
    |psi|^2 = 0.948
==== e(   3) =    -4.04773 eV ====
     psi = 0.249*[#   3]+0.249*[#   4]+0.249*[#   7]+0.249*[#   8]+
    |psi|^2 = 0.997
==== e(   4) =    -4.04773 eV ====
     psi = 0.249*[#   3]+0.249*[#   4]+0.249*[#   7]+0.249*[#   8]+
    |psi|^2 = 0.997
==== e(   5) =     2.24270 eV ====
     psi = 0.004*[#   1]+0.004*[#   5]+
    |psi|^2 = 0.008
------
According to wannier_ham.in file you are interested in states number 4 and
8 (p 3 states). And you suggest that these two states corresponds to bands
number 4 and 5.
As you can see from the listing above there are no any components of states
4 or 8 for band number 5 at Gamma-point. That is why the projection
procedure fails at Gamma (an integer number in the string " Error in
routine wannier_proj (1):" means the k-point number where a problem arises).

I would advice you:
1) to compute the band structure of the compound
2) To define the energy interval (in eV) for bands under consideration
3) to use use_energy_int = .true. option and to define the bands set for
projection via the minimum and maximum energy values like:

 Wannier# 1 -4.5 2.95
 atom 1
 p 3 1.0
 Wannier# 2 -4.5 2.95
 atom 2
 p 3 1.0

Hope it helps :)


2014-04-28 20:20 GMT+06:00 jiaxu yan <yanjiaxu at gmail.com>:

> Hi
>
> I have followed Sclauzero Gabriele's suggestions and the error still
> occur:
>
>
>
>
> * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine wannier_proj (1):     wrong orthogonalization on
> k-point %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%*
>
> Anyone know about it? All related files are attached...
>
> Wayne, Yan
> Division of Physics and Applied Physics
> School of Physical and Mathematical Sciences
> Nanyang Technological University, Singapore
> yanjiaxu at gmail.com <http://pwscf.org/mailman/listinfo/pw_forum>
>
>
>
> _______________________________________________
> Pw_forum mailing list
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>



-- 
Best regards,
Dr. Dmitry Korotin

Institute of Metal Physics
S. Kovalevskaya, 18
620990 Yekaterinburg
Russia
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