[Pw_forum] vc-relax_ERROR

[Paolo Giannozzi]

http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.8

P.

On Wed, Feb 17, 2016 at 1:12 AM, Mofrad, Amir Mehdi (MU-Student) <
amzf5 at mail.missouri.edu> wrote:

> Dear all QE users and developers,
>
> I want to do a "vc-relax" calculation, however I get the following error:
>
> task #         0
>      from scale_h : error #         1
>      Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor.
>
>
> And here is also my input file:
>
>  &CONTROL
>                  calculation = 'vc-relax' ,
>                 restart_mode = 'from_scratch' ,
>                   wf_collect = .true. ,
>                       outdir = './scratch' ,
>                       wfcdir = './scratch' ,
>                   pseudo_dir = '/global/espresso/pseudo' ,
>                       prefix = 'SOD' ,
>                    verbosity = 'high' ,
>                etot_conv_thr = 1e-5 ,
>                forc_conv_thr = 1e-4 ,
>                        nstep = 50 ,
>                      tstress = .true. ,
>                      tprnfor = .true. ,
>  /
>  &SYSTEM
>                        ibrav = 0,
>                          nat = 36,
>                         ntyp = 2,
>                      ecutwfc = 15 ,
>                      ecutrho = 150 ,
>  /
>  &ELECTRONS
>             electron_maxstep = 100,
>                     conv_thr = 3e-8 ,
>                  mixing_mode = 'plain' ,
>                  mixing_beta = 0.7 ,
>              diagonalization = 'david' ,
>  /
>  &IONS
>                 ion_dynamics = 'bfgs' ,
>             trust_radius_ini = 0.5 ,
>  /
> &CELL
>         cell_dynamics = 'bfgs',
> /
> CELL_PARAMETERS bohr
>     16.720296750    0.000000000    0.000000000
>      0.000000000   16.720296750    0.000000000
>      0.000000000    0.000000000   16.720296750
> ATOMIC_SPECIES
>    Si   28.08600  Si.pbe-n-rrkjus_psl.0.1.UPF
>     O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF
>  ATOMIC_POSITIONS angstrom
>    Si      2.212000000    0.000000000    4.424000000
>    Si      6.636000000    0.000000000    4.424000000
>    Si      4.424000000    2.212000000    0.000000000
>    Si      4.424000000    6.636000000    0.000000000
>    Si      0.000000000    4.424000000    2.212000000
>    Si      0.000000000    4.424000000    6.636000000
>    Si      2.212000000    4.424000000    0.000000000
>    Si      6.636000000    4.424000000    0.000000000
>    Si      0.000000000    2.212000000    4.424000000
>    Si      0.000000000    6.636000000    4.424000000
>    Si      4.424000000    0.000000000    2.212000000
>    Si      4.424000000    0.000000000    6.636000000
>     O      1.208640000    3.838260000    1.318350000
>     O      7.639360000    5.009740000    1.318350000
>     O      7.639360000    3.838260000    7.529650000
>     O      1.208640000    5.009740000    7.529650000
>     O      1.318350000    1.208640000    3.838260000
>     O      1.318350000    7.639360000    5.009740000
>     O      7.529650000    7.639360000    3.838260000
>     O      7.529650000    1.208640000    5.009740000
>     O      3.838260000    1.318350000    1.208640000
>     O      5.009740000    1.318350000    7.639360000
>     O      3.838260000    7.529650000    7.639360000
>     O      5.009740000    7.529650000    1.208640000
>     O      8.262260000    5.632640000    5.742350000
>     O      0.585740000    3.215360000    5.742350000
>     O      8.262260000    3.215360000    3.105650000
>     O      0.585740000    5.632640000    3.105650000
>     O      5.632640000    5.742350000    8.262260000
>     O      3.215360000    5.742350000    0.585740000
>     O      3.215360000    3.105650000    8.262260000
>     O      5.632640000    3.105650000    0.585740000
>     O      5.742350000    8.262260000    5.632640000
>     O      5.742350000    0.585740000    3.215360000
>     O      3.105650000    8.262260000    3.215360000
>     O      3.105650000    0.585740000    5.632640000
> K_POINTS automatic
>   4 4 4   1 1 1
>
>
> Any help would be appreciated.
>
>
> Amir M. Mofrad
>
>
>
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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
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