[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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