[Pw_forum] uniform k-point grid with option 'automatic'??

[TIMOTHY UTO]

please to generate kpoint to compute the band structure. 

--------------------------------------------
On Wed, 4/29/15, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:

 Subject: Re: [Pw_forum] uniform k-point grid with option 'automatic'??
 To: "PWSCF Forum" <pw_forum at pwscf.org>
 Date: Wednesday, April 29, 2015, 9:19 AM
 
 If you cannot use the automatic grid
 as provided by the "automatic"
 option of the K_POINTS card, you can use an auxiliary
 program
 "PW/tools/kpoints.x" to produce a uniform grid of k-points
 in the 
 complete Brillouin Zone.
 
 P.
 On Fri, 2015-04-24 at 17:25 +0200, Ludwig, Stephan wrote:
 
 >         
 >         
 >         
 >         I have a question
 concerning the option 'automatic' for
 >         k_point card:
 >         
 >         
 >         In order to use
 the epsilon.x postprocessing tool I need a
 >         uniform k-point
 grid. In the manual for epsilon.x
 >         (http://web.mit.edu/espresso_v5.0.1/i386_linux26/espresso-5.0.1/PP/Doc/eps_man.pdf)
 >         
 >         
 >         it is said that
 the option automatic is not suitable:
 >         
 >         
 >         
 >         Epsilon.x
 doesn’t support the reduction of the k-points grid
 >         into the
 unreducible Brillouin zone, so the previous PW runs
 >         must be performed
 with a uniform k-points grid and all
 >         k-points weights
 >         
 >         must be equal to
 each other, i.e. in the k-points card the
 >         k-points
 coordinates must be given manually in crystal or alat
 >         or bohr , but not
 with the automatic option.
 >         
 >         
 >         
 >         
 >         On the other hand
 I read in the pw_user_guide
 >         (http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide.pdf) 
 that in order to obtain a uniform k-point grid I shall use
 the option automatic:
 >         
 >         
 >         
 >          In the latter case,
 you should specify a uniform grid of
 >         points. For DOS
 calculations you should
 >     
    chooseoccupations='tetrahedra' together
 with an automatically
 >         generated uniform
 k-point grid (card KPOINTS with option
 >         \automatic").
 >         
 >         So what is the
 truth?
 >         
 >         
 >         
 >         Thanks and
 regards
 >         
 >         
 >         
 >         Stephan Ludwig
 >         
 >         
 >           
 >         
 >         
 >         
 > _______________________________________________
 > Pw_forum mailing list
 > Pw_forum at pwscf.org
 > http://pwscf.org/mailman/listinfo/pw_forum
 
 -- 
  Paolo Giannozzi, Dept.
 Chemistry&Physics&Environment, 
  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
  Phone +39-0432-558216, fax +39-0432-558222 
 
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