[Pw_forum] cell_factor ignored in vc-relax

[Paolo Giannozzi]

On Wed, Apr 5, 2017 at 10:36 AM, Marco Di Gennaro
<marco.digennaro at unibas.ch> wrote:
> Dear users,
>
> I am running a vc-relax calculation on Si.
> I need to impose the cell vectors coordinates (bravais lattice is not
> enough),
> therefore I set ibrav = 0 and the coordinates explicitly.
> Even though the cell_factor variable is imposed, I get a suspicious message:
> "Warning: card     CELL_FACTOR  = 2 ignored"
> In some cases, the calculation goes through and the cell evolves correctly
> (so not a big deal, just a warning).
> In other cases I get an error such as:
> " Not enough space allocated for radial FFT: try restarting with a larger
> cell_factor."
> but now changing the cell_factor is of no help!!
> I have tried upper/lower case, insert a supplementary slash sign before
> "ATOMIC SPECIES" and so on. Nothing worked.
>
> Thanks in advance.
> Please find below the input file (for the crashing case):
>
> &CONTROL
>     calculation  = 'vc-relax'
>     etot_conv_thr = 1.0D-4
>     forc_conv_thr = 1.0D-3
>     outdir       = './out/'
>     pseudo_dir   = '/users/mdigenna/pspfiles/QE/SSSP_eff_PBE'
>     restart_mode = 'from_scratch'
>     verbosity    =  'high'
>     wf_collect   =  .true
> /
> &SYSTEM
>     degauss      =  0.001
>     ecutrho      =  240
>     ecutwfc      =  20
>     nat          =  2
>     ntyp         =  1
>     occupations  =  smearing
>     smearing     =  m-v
>     nbnd         =  10
>     ibrav        =  0
> /
> &ELECTRONS
>     conv_thr     = 1.e-6
> /
> &ions/
> &cell/
>     cell_factor  = 2
> ATOMIC_SPECIES
>     Si     28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS angstrom
> Si   1.65012877  3.40734966  5.34651599
> Si   0.54892697  1.46693091  0.09970006
> K_POINTS automatic
> 1 1 1 0 0 0
> CELL_PARAMETERS angstrom
>   2.42495529e+00   -1.70462702e-03   -1.07846112e-03
>   -3.48138289e-03   5.35177562e+00   1.08773135e-02
>   -2.51259083e-03   1.16376387e-02   5.98103881e+00
>
>
> Marco Di Gennaro, Dr.
> Nccr MARVEL - University of Basel
> Phone +41 61 267 3846
> Klingelbergstrasse 80, Office 5.10
>
>
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-- 
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