[QE-users] An error "q not allowed" when running q2r.x

[Ashis Kundu]

Dear all,

I have calculated the phonon dispersion of Al with fcc symmetry, and there
is no issue. Now I have been trying to calculate the phonon dispersion of
Al with Orthorhombic symmetry using ibrav=10.  I am getting the below error
when running q2r.x
 -------------------------------
    Error in routine init (1):
     q not allowed
-------------------------------
I have also tried some suggested solutions but still getting the error "q
not allowed." The link is given below
https://gitlab.com/QEF/q-e/-/issues/153

Note: I have noticed that the celldm(2) is written infinite in the output
file from phonon calculations, but the ph.x runs successfully.


*scf.in <http://scf.in>:*&control
calculation     = 'scf'
prefix          = 'Al'
pseudo_dir      = '../pp'
outdir          = './'
wf_collect      = .true.
/
&system
ibrav           = 10
celldm(1)       = 7.4861
celldm(2)       = 1.00000000
celldm(3)       = 1.00000000
nat             = 1
ntyp            = 1
ecutwfc         = 60
occupations     = 'smearing'
smearing        = 'mp'
degauss         = 0.02
/
&electrons
diagonalization = 'david'
mixing_beta     = 0.7
conv_thr        = 1.0d-10
/
ATOMIC_SPECIES
Al 26.982 Al.pw-mt_fhi.UPF
ATOMIC_POSITIONS {crystal}
Al 0.00 0.00 0.00
K_POINTS {automatic}
15 15 15  0 0 0


*ph.in <http://ph.in>:*
phonon
&inputph
  prefix   = 'Al'
  fildyn   = 'Al.dyn'
  fildvscf = 'dvscf'
  ldisp    = .true.
  epsil    = .false.
  nq1 = 2
  nq2 = 2
  nq3 = 2
  tr2_ph   =  1.0d-14
 /

*q2r.in <http://q2r.in>:* &input
   fildyn = 'Al.dyn'
    zasr  = 'simple'
    flfrc = 'Al.fc'
 /

Please let me know if I am doing anything wrong or if there is any solution
for "q not allowed" when running q2r.x

Best regards,
Ashis





-- 
_____________________________________
Institute for Advanced Study
Shenzhen University
Shenzhen,Guangdong,China
Ph.: 13143400965
E-mail: ashiskundu174 at gmail.com
           k.ashis at szu.edu.cn
______________________________________
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