[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

[bamidele ibrahim]

Dear GAO,
  Thanks for the explanation, i have tried it , it produced the same result.

 
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.


________________________________
 From: GAO Zhe <flux_ray12 at 163.com>
To: PWSCF Forum <pw_forum at pwscf.org> 
Sent: Wednesday, July 18, 2012 10:30 AM
Subject: Re: [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".
 

If there is no model/structure problem, then you can try to set diagonalization='cg' in&electrons namelist, although this method will decrease the calculation speed due to the poor parallel performance.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 
At 2012-07-18 13:30:15,"bamidele ibrahim" <bamideleibrahim at yahoo.com> wrote:

Dear all,
>  I am running scf calculation  and relax with the input file below: 
>&control
>  calculation = 'relax',
>  prefix='MgSe'
>  pseudo_dir='/home/adetunji/espresso-4.3/pslibrary.0.2.5/pz/PSEUDOPOTENTIALS',
>  outdir='./',
>/
>&system
>  ibrav=0,
>  nat=8, 
>  celldm(1)= 11.32, 
>  ntyp=2, 
>  ecutwfc = 50.0,
>/
>&electrons
> mixing_beta = 0.9
> conv_thr = 1.0d-9
>/
>&ions
>ion_dynamics ='bfgs'
>/
>ATOMIC_SPECIES
>Mg 24.305  Mg.pz-n-kjpaw.UPF
>Se 78.963  Se.pz-n-kjpaw.UPF
>CELL_PARAMETERS 
>   0.000 0.49 0.49
>   0.49  0.000 0.49 
>   0.49 0.49 0.000
>
>ATOMIC_POSITIONS
>Mg 0.00000000 
 0.00000000   0.00000000
>Mg 0.00000000  0.50000000   0.50000000
>Mg 0.50000000  0.00000000   0.50000000
>Mg 0.50000000  0.50000000   0.00000000
>Se 0.25000000  0.25000000   0.25000000
>Se 0.75000000  0.75000000   0.25000000
>Se 0.75000000  0.25000000   0.75000000
>Se 0.25000000  0.75000000   0.75000000
>
>K_POINTS (automatic)
>6 6 6  1 1 1
>
>In both cases, it crashes and produces this error:
>
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from cdiaghg : error #        42
>     diagonalization (ZHEGV*) failed
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>Can anybody in the house tell me what i have done
 wrong.
>                                                      
>
>
>Adetunji Bamidele Ibrahim(PhD Student)
>Department of physics,University of Agriculture,
>Abeokuta, Ogun State,Nigeria.


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