[Pw_forum] q2r.x for a perticular q-point

[Bipul Rakshit]

Dear PWSCF user,
I am doing phono calculation of graphene sheet.
If i just want to calculate the frequencies at K point (0.333330  0.577350
0.000000
) i am using the following input files


*phonons of Graphene
 &inputph
! recover =.true.,
  tr2_ph=1.0d-14,
  alpha_mix(1)=0.4,
  prefix='graphene',
  amass(1)=12.0107,
  outdir='./OUT',
  fildyn='Graph.dyn2',
!  epsil= .true.,
!  trans= .true.,
!  ldisp=.true.
!  nq1=6, nq2=6, nq3=1
 lnscf=.true.,
/
0.333330  0.577350  0.000000
*


and q2r.in as

* &input
    zasr='crystal', flfrc='Graph.fc'
 /
1 1 1
1
Graph.dyn2
/*

after using q2r.x it gives the error q not allowed, but instead of 1 1 1 if
i use 6 6 1, then it gives error 'q point(s) missing'

So is it possible to get the correct phonon frequencies of some individual
q-point (in my case K), after using the q2r.x
and if its possible. Kindly tell me how the inputs should be modified

-- 
Bipul Rakshit
Research Fellow,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India


-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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