Hello,
I am running qe-6.7 and running frequently into the error 'too many r-vectors'
during calculation=relax. I am able to bypass this error by turning off the
DFT-D2 vdw correction. Unfortunately, I do need dispersion correction for my
system (a molecular crystal) so cannot afford to eliminate this correction.
Error in routine rgen (18496):
too many r-vectors
Is there another way around this error?
I have verified that the structure is fine - the unit cell and interatomic
distances are all very reasonable. I noticed Prof Giannozzi once suggested
> increase the value of mxr in PW/src/ewald.f90, PW/src/force_ew.f90,
> PW/src/stres_ewa.f90, recompile
However before modifying the code (default mxr = 50 ) wanted to verify to what
extent such modifications are 'safe', or if there is a better way to solve this
problem.
For reference, my input file is
&CONTROL
prefix='test1'
calculation ='relax'
wf_collect=.true.
nstep=1000
tstress=.true.
tprnfor=.true.
outdir='./scratch'
pseudo_dir = '/home/QE/pseudopotentials/'
etot_conv_thr=1.0d-9
forc_conv_thr=1.0d-4
/
&SYSTEM
ibrav = 6
celldm(1) = 26.6779799
celldm(3) = 0.2653546
nat = 50
ntyp = 5
input_dft = 'pbe'
!!vdw_corr = 'dft-d'
ecutwfc = 80
ecutrho = 800
/
&ELECTRONS
electron_maxstep = 1000
conv_thr = 1.0d-10
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics = 'bfgs'
/
K_POINTS automatic
2 2 4 0 0 0
ATOMIC_SPECIES
H 1.00750 H.pbe-kjpaw_psl.1.0.0.UPF
N 14.00650 N.pbe-n-kjpaw_psl.1.0.0.UPF
Cl 35.45150 Cl.pbe-n-kjpaw_psl.1.0.0.UPF
C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF
Cd 112.41100 Cd.pbe-n-kjpaw_psl.1.0.0.UPF
Many thanks in advance,
Adam Michalchuk
Federal Institute for Materials Research and Testing, Germany
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