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.kr...@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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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