[Pw_forum] too many r-vectors error

[Paolo Giannozzi]

Wait a minute: semi-empirical van der Walls corrections like Grimme's DFT+D
also use the list of neighbors (see Modules/mm_dispersion.f90: it contains
calls to rgen). Likely the error comes from there. Why are you using DFT+D?
your system looks like a normal crystal, not  a molecular crystal

Paolo

On Wed, Jul 8, 2015 at 4:35 PM, Ahmad.Ziaee <Ahmad.Ziaee at ul.ie> wrote:

>  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*
>
> *[image: ATT00001]*
>
>
>
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> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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