[Pw_forum] Error in routine calbec

[Paolo Giannozzi]

This is something that should never happen. Please provide
the simplest (fastest to execute) input data that exhibits
such behavior

Paolo

On Mon, 2014-11-03 at 17:53 +0000, Carlo Motta wrote:
> Dear all,
> 
> I am running a calculation with HSE, and I get this error after scf cycle has converged:
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine calbec (1):
>      size mismatch
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> I have no clue about it: could you suggest me how to fix this problem?
> Below, you can see my input.
> Thank you in advance,
> 
> Carlo 
> 
> --
> 		
> Carlo Motta
> 
> PostDoc Researcher
> School of Physics and CRANN,          IE Mob.: +353 (0) 83440 8930
> Trinity College Dublin,                          IT Mob: +39 3286845055
> Dublin 2, IRELAND
> http://www.spincomp.eu/members/carlo-motta.xml
> 
> &CONTROL
>   calculation  = 'scf',
>   prefix       = "MAPbI3",
>   pseudo_dir   = "/ichec/home/users/cmotta/PPs/",
>   outdir       = "./",
>   verbosity = 'high',
>   wf_collect = .true.,
>   !disk_io='none',
> /
> &SYSTEM
>   ibrav     = 0,
>   nat       = 12,
>   ntyp      = 5,
>   nbnd      = 64,
>   lspinorb  = .true.,
>   noncolin  = .true.,
>   ecutwfc   = 40.0,
>   ecutrho   = 300.0,
>   input_dft='hse', 
>   nqx1 = 1, nqx2 = 1, nqx3 = 1,
> !  exxdiv_treatment='gygi-baldereschi'
> !  ecutvcut=$ecutvcut
> !  x_gamma_extrapolation = .true.
>   use_all_frac = .true.,
> /
> &ELECTRONS
>   conv_thr    = 1.D-8,
>   mixing_beta = 0.7D0,
> /
> &IONS
> /
> 
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