2
$\begingroup$

I have calculated the phonon dispersion on the single-cell level with Quantum ESPRESSO with using this procedure:

at first I performed a self consistent field calculation:

&CONTROL
    calculation = "scf"
    max_seconds =  8.64000e+04
    pseudo_dir  = "./UPF/pseudo_lda_ncpp"
    prefix = "rutile"
    verbosity = "high"
/

&SYSTEM
    celldm(1)                 =  8.56538612
    celldm(3)                 =  0.640657359
    ecutrho                   =  5.60000e+02
    ecutwfc                   =  8.00000e+01
    ibrav                     = 6
    nat                       = 2
    ntyp                      = 2
    occupations               = "fixed"
    space_group               = 136
/

&ELECTRONS
    conv_thr         =  1.00000e-10
    electron_maxstep = 200
    mixing_beta      =  4.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

ATOMIC_SPECIES
Ti   47.86700  Ti.upf
O    15.99940  O.upf


ATOMIC_POSITIONS {crystal_sg}
Ti 0 0 0
O  0.3048408240  0.3048408240  0.0000000000

K_POINTS {automatic}
 9 9 12 0 0 0

then I performed a nscf calculation with an input fil which's equal to the previous one in every parameter but the K_points (I used a K_POINTS {automatic} 13 13 16 0 0 0 grid),

at last I calculated phonon with such an input:

  &Inputph
  outdir    = './'
  prefix    = 'rutile'
  fildyn    = 'rutile.dyn'
  nq1       = 3
  nq2       = 3
  nq3       = 3
  ldisp     = .true.
  verbosity = 'high'
  tr2_ph    = 1.0d-14
  nmix_ph   = 12
  qplot     = .true.
/
7

   0.0000000000     0.0000000000     0.0000000000  1     GAMMA
   0.5000000000     0.5000000000     0.0000000000  1     M
   0.0000000000     0.5000000000     0.0000000000  1     X
   0.0000000000     0.0000000000     0.0000000000  1     GAMMA
   0.0000000000     0.0000000000     0.5000000000  1     Z
   0.0000000000     0.5000000000     0.5000000000  1     R
   0.5000000000     0.5000000000     0.5000000000  1     A 

Now, I'm getting to the hard part: I've obtained phonons correctly but I'm somehow not able to run the q2r.x package in the right way, since I only obtain "q point not allowed". What's the origin of this error? How can I get rid of it?

By the way this is my q2r.x code:

&INPUT
fildyn = 'rutile.dyn'
flfrc  = 'rutile.fc'
zasr   = 'crystal'
/

Thank you all in advance!

$\endgroup$
2
  • $\begingroup$ Does this mail with the subject line solution to "q not allowed" in a2F run while using q2r.x help? $\endgroup$ Commented Jul 8 at 10:40
  • $\begingroup$ @AbdulMuhaymin-FreePalestine I've read the line you quoted, but I actually don't know how (and if it's possible) to traslate that advice to my case since I'm not currently calculating electron-phonon interaction but simply the phonon dispersion. Thank you anyhow! $\endgroup$ Commented Jul 9 at 9:51

0

You must log in to answer this question.

Browse other questions tagged .