[Pw_forum] Error in routine calbec

Carlo Motta MOTTAC at tcd.ie
Mon Nov 3 18:53:29 CET 2014


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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