[Pw_forum] too many r-vectors error

[Ahmad.Ziaee]

Hi QE users,

I have a question about the system that I am optimizing with QE. My input file is like below:

&control
calculation = 'vc-relax',
title = 'sifsix-Cu',
etot_conv_thr = 1.0d-6,
forc_conv_thr = 1.0d-4,
wfcdir = '/ichec/work/ulphy008c/quantum'
/
&system
ibrav = 0,
nat = 28,
input_dft = 'blyp'
ntyp = 6,
ecutwfc = 33,
vdw_corr = 'grimme-d2',
occupations = 'smearing',
degauss = 0.02,
smearing = 'marzari-vanderbilt'
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-8
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
cell_factor = 1.49D0
/
ATOMIC_SPECIES
Si 28.085 Si.blyp-hgh.UPF
Ni 58.6934 Ni.blyp-sp-hgh.UPF
F 18.998 F.blyp-hgh.UPF
C 12.0 C.blyp-hgh.UPF
H 1.008 H.blyp-hgh.UPF
N 14.007 N.blyp-hgh.UPF
ATOMIC_POSITIONS {angstrom}
Si       3.490350000   3.490350000   0.000000000
F        3.490350000   3.490350000   1.734817499
F        2.186000836   2.186000836   0.000000000
Ni       3.490350000   3.490350000   3.757750000
N        3.490350000   1.537364684   3.757750000
C        3.490350000   0.711460795   4.908853671
H        3.490350000   1.188651389   5.899570829
F        3.490350000   3.490350000   5.780682511
F        4.794699164   2.186000836  -0.000000000
F        4.794699164   4.794699164   0.000000000
F        2.186000836   4.794699164  -0.000000000
N        5.443335316   3.490350000   3.757750000
N        3.490350000   5.443335316   3.757750000
N        1.537364684   3.490350000   3.757750000
C        6.269239205   3.490350000   4.908853671
C        3.490350000   6.269239205   4.908853671
C        0.711460795   3.490350000   4.908853671
C        3.490350000   6.269239205   2.606646329
C        0.711460795   3.490350000   2.606646329
C        3.490350000   0.711460795   2.606646329
C        6.269239205   3.490350000   2.606646329
H        5.792048611   3.490350000   5.899570829
H        3.490350000   5.792048611   5.899570829
H        1.188651389   3.490350000   5.899570829
H        3.490350000   5.792048611   1.615929161
H        1.188651389   3.490350000   1.615929161
H        3.490350000   1.188651389   1.615929161
H        5.792048611   3.490350000   1.615929161
K_POINTS {automatic}
6 6 6 1 1 1
CELL_PARAMETERS {angstrom}
6.9807 0 0
0 6.9807 0
0 0 7.5155


I have optimized with rigid cell parameters at first and then I wanted to let the cell to relax but after some scf step I receive the below error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine rgen (31367):
     too many r-vectors
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I have change the mxr value to 100 but it has not resolved the problem. I had no problem in relaxing the structure with fixed cell parameters but I have this error in cell relaxation stage.
I would be grateful if you can help me in this regard.

Best regards,
Ahmad

Postgraduate Researcher
Materials and Surface Science Institute(MSSI)
University of Limerick
Limerick
Ireland
[ATT00001]

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