[Pw_forum] Error Message for HSE functional

[yukihiro_okuno at fujifilm.co.jp]

Dear PWSCF users and developers.

I'm now try to use HSE functional for improvement the band gap calculation

of some materials. (perovskite structure with Nb, Ba contains).


But, the calculation has stopped with the error message,

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  cdiaghg  : error #       108
      problems computing cholesky

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


It seems come from the diagonalization part of the calculation,

In the output file, the iteration part converged, but once converged

with the message,

" NOW GO BACK TO REFINE HYBRID CALCULATION"

then it restarts iteration from iteration 1. After some "NOW GO BACK...."
message,

the diagonalization failed.

What this loop of " NOW GO BACK TO REFINE HYBRID CALCULATION"  do in the
calculation

of HSE functional  ? And how should we treat the error message ?

If I can get reply, I'm very happy.

My Input file is as follow,

&control
    calculation  = 'scf'
    restart_mode = 'from_scratch'
    pseudo_dir   = '/home/okuno/PWSCF/espresso-5.0/pseudo/'
    outdir       = './'
    prefix = 'material'
    tprnfor=.TRUE.
 /
 &system
    ibrav=6
    celldm(1)=7.80078888085
    celldm(3)=1.0
    nat=5
    ntyp=4
    nbnd=28
    ecutwfc=50.0
    ecutrho=200.0
    degauss=0.00
    input_dft='hse'
    screening_parameter=0.106
    x_gamma_extrapolation=.TRUE.
 /
 &electrons
    conv_thr = 1e-12,
    mixing_beta=0.3,
 /
ATOMIC_SPECIES
.......
ATOMIC_POSITIONS {crystal}
........
K_POINTS {automatic}
  4 4 4 0 0 0


Sincerely,

Yukihiro Okuno.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130425/f07867bd/attachment.html>