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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