[QE-users] FFT grid problems with ph.x

[Paolo Giannozzi]

I think the problem (and the fix) is the same as here:
   https://gitlab.com/QEF/q-e/-/merge_requests/1069
Paolo

On Tue, Oct 13, 2020 at 2:55 PM Jakob Kraus <
jakob.kraus at physik.tu-freiberg.de> wrote:

> Dear QE community,
>
>
> my phonon calculation for AlN complains about
>
>
> "Error in routine scale_sym_ops (4): incompatible FFT grid"
>
>
> , whereas the scf calculation I performed beforehand went through
> without any problems.
>
>
> I've consulted the user guide and tried increasing the cutoffs for
> wavefunction and density, to no avail.
>
> Additionally, I've tried playing around with the lattice constants and
> setting the FFT grid by hand, to numbers
>
> that are divisible by 12, which did not help either.
>
>
> Do you have any idea that could help me? I am pretty much stuck at this
> point.
>
> Below is the original espresso.pwi input file for the scf calculation
> that is performed before the phonon calculation.
>
>
> Yours sincerely,
>
>
> Jakob Kraus (Technische Universität Bergakademie Freiberg)
>
>
>
> &CONTROL
>     calculation      = 'scf'
>     title            = 'AlN_vib'
>     verbosity        = 'high'
>     restart_mode     = 'from_scratch'
>     tstress          = .true.
>     tprnfor          = .true.
>     outdir           = './'
>     prefix           = 'espresso'
>     pseudo_dir       = '/home/kraus/theos_pp/pz.0.3.1/PSEUDOPOTENTIALS_NC'
> /
> &SYSTEM
>     ibrav            = 4
>     ecutwfc          = 190
>     occupations      = 'fixed'
>     nspin            = 1
>     ntyp             = 2
>     nat              = 4
>     celldm(1)        = 5.877048275900463
>     celldm(3)        = 1.6012861736334407
> /
> &ELECTRONS
>     electron_maxstep = 300
>     conv_thr         = 1e-10
>     mixing_beta      = 0.7
> /
> &IONS
> /
> &CELL
> /
>
> ATOMIC_SPECIES
> Al 26.9815385 Al.pz-n-nc.UPF
> N 14.007 N.pz-nc.UPF
>
> K_POINTS automatic
> 5 5 5  0 0 0
>
> ATOMIC_POSITIONS angstrom
> Al 1.5550015550 0.8977787708 0.0000000000
> Al -0.0000015550 1.7955602350 2.4900000000
> N 1.5550015550 0.8977787708 1.9028580000
> N -0.0000015550 1.7955602350 4.3928580000
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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