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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