[QE-users] igk_k , davcio, evc and wfck2r.f90

[Aritz Leonardo]

Dear Paolo

Thank you very much for the reply and it is obvious that I was confused.

On the other hand, I have just realized that in q-e6.4, the structure of 
the "outdir" folder has changed. The list of folders with each K-point 
that used to contain evc.dat, gkvectors.dat and eigenvalues files is no 
more present. So, maybe what I am about to ask is not appropriate 
because it does not apply to the latest version, in this case, my 
apologies, but...

If for an older version, (let's say 6.1), I convert to xml the 
wavefunction of*a point that is NOT gamma*

*K00003/evc.xml*
-2.595920934572880E-001,-5.778628628097616E-001
  1.302271821441705E-001,-7.741477133293871E-002
-6.551644050809464E-002, 4.102286385954088E-003
-6.233887755445614E-001, 1.126941788649597E-001

and I compare it with the output of the screen in wfck2r.f90:

ik =3

      npw = ngk(ik)
      CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)

do i=1,4

      WRITE(*,*) *evc(i,1)*, "or",*evc(igk_k(i,ik),1)*

enddo

...

Screen ik=3

*            evc (1:4,1)                    evc igk_k ((1:4,3),1)*
  (-0.259592093457288,-0.577862862809762) 
(-0.259592093457288,-0.577862862809762)
  (-0.623388775544561,0.112694178864960) 
(0.130227173344509,-7.741477644355699E-002)
  (0.130227182144171,-7.741477133293871E-002) 
(-0.623388775544561,0.112694178864960)

  (0.130227173344509,-7.741477644355699E-002) 
(9.798387850941684E-003,0.151182528291742)

....

*they do not match and I don't understan it. Is this related to the fact 
that evc.dat was saved to disk in a |k+G| moduli order?
*

*THANKS again.*

*Aritz Leonardo
*



On 9/5/19 9:36 AM, Paolo Giannozzi wrote:
> On Wed, Sep 4, 2019 at 4:29 PM Aritz Leonardo <aritz.leonardo at ehu.eus> 
> wrote:
>
>     If I print on the screen for a check , the values of evc and
>     evc(igk_k) corresponding to the first 4 planewaves, (1st band )
>
>        WRITE(*,*) evc(1,1), evc(igk_k(1,ik),1)
>
> no, no!  evc(i,n) = i-th component of the n-th band; the i-th 
> component corrsponds to (k+G)(i) = k(ik)+G(igk_k(i,ik))   where ik is 
> the index of k-points. G is the array of G-vectors
>
> Paolo
>
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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