[QE-users] Problem with ph.x

[Carlos Reis]

Hello

I use this file to perform a scf calculation

&CONTROL
  calculation = 'scf',
   pseudo_dir = '.',
   wf_collect = .true.,
/
&SYSTEM
  ibrav     = 14,
 celldm(1) =     16.22739617
 celldm(2) =      1.00000000
 celldm(3) =      0.77459667
 celldm(4) =      0.64549723
 celldm(5) =      0.64549723
        nat =    10 ,
       ntyp =     2 ,
       nbnd =    28 ,
    ecutwfc =         30.000 ,
/
&ELECTRONS
  diagonalization = 'david',
/
ATOMIC_SPECIES
Si        28.085500                   Si.UPF
C         12.011000                    C.UPF
ATOMIC_POSITIONS {crystal}
   Si          -0.00000000     -0.00000000      0.00000000
   Si           0.40000000      0.80000000      0.00000000
   Si           0.60000000      0.20000000      0.00000000
   Si           0.20000000      0.40000000      0.00000000
   Si           0.75000000      0.25000000      0.50000000
   Si           0.35000000      0.45000000      0.50000000
   Si           0.15000000      0.05000000      0.50000000
   Si          -0.05000000     -0.35000000      0.50000000
   C            0.80000000      0.60000000      0.00000000
   C            0.55000000     -0.15000000      0.50000000
K_POINTS {automatic}
       4       4       4       1       1       1

and then I run ph.x with this input file:

--
&inputph
  prefix   = 'pwscf',
  epsil    = .false.,
  fildyn   = 'pwscf.dyn',
  ldisp    = .true.
  fildvscf = 'dvscf'
  nq1=1,
  nq2=1,
  nq3=1,
 /

    Program PHONON v.6.7MaX starts on 16Mar2021 at 17:18:57

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    16 processors

     MPI processes distributed on     1 nodes
     K-points division:     npool     =      16
     Waiting for input...
     Reading input from standard input

     Reading xml data from directory:

     ./pwscf.save/
     file C.UPF: wavefunction(s)  3d renormalized

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PZ
                           (   1   1   0   0   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2521    2521    821                30009    30009    5631

     Reading collected, re-writing distributed wavefunctions


     Dynamical matrices for ( 1, 1, 1)  uniform grid of q-points
     (   1 q-points):
       N         xq(1)         xq(2)         xq(3)
       1   0.000000000   0.000000000   0.000000000

     Saving dvscf to file. Distribute only q points, not irreducible
represetations.

     Calculation of q =    0.0000000   0.0000000   0.0000000
     warning: symmetry operation #  2 not compatible with FFT grid.
   1   0   0
   0   1   0
   1   1  -1

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine phq_setup (1):
     FFT grid incompatible with symmetry
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Is there any way to easily fix this? should I have to manually specify nr1,
nr2, nr3?

Any help is appreciated.

Best regards,
Carlos Reis.
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