[QE-users] Problem with ph.x

[Paolo Giannozzi]

Very strange. I have opened an item in the "Issues" section:
   https://gitlab.com/QEF/q-e/-/issues/301
Paolo

On Tue, Mar 16, 2021 at 7:26 PM Carlos Reis <carlos.loia.reis at gmail.com>
wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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