[Pw_forum] Regrading nudged elastic band(NEB) model

[Rameswar Bhattacharjee]

Dear All,
I have a query regarding NEB calculation. I am trying to do a NEB
calculation for a particular transition state and getting a error like
following

------------------------------
------------------------------------------------------

     ------------------------------ iteration   1
------------------------------

     tcpu =      4.0    self-consistency for image   1
     tcpu =   1004.4    self-consistency for image   2
     tcpu =   2611.5    self-consistency for image   3

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from rdiaghg : error #       289
     diagonalization (DSYGV*) failed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Application 124928 exit codes: 134
Application 124928 exit signals: Killed
Application 124928 resources: utime ~2569s, stime ~92s
-------------------------------------------------------------------------------------------
The structure of my input is like that

----------------------------------------------
BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb',
  nstep_path        = 650,
  ds                = 2.D0,
  opt_scheme        = "broyden",
  num_of_images     = 5,
  k_max             = 0.3D0,
  k_min             = 0.2D0,
  path_thr          = 0.1D0,
  CI_scheme         = "auto",
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
                      outdir = './scratch' ,
                  pseudo_dir = '/work/spad/espresso-5.0/pseudo/' ,
                    prefix = 'neb_Hsnph3add' ,

/
&SYSTEM
                          ibrav = 0,
                         celldm(1) = 1.8903
                         nat = 101,
                        ntyp = 5,
                     ecutwfc = 30 ,
                     ecutrho = 330 ,
                 occupations = 'smearing' ,
                    smearing = 'gaussian'
                    degauss = 0.02
                   tot_charge=0,
                     nosym = .true.

/
 &ELECTRONS
              electron_maxstep = 1000 ,
                 conv_thr = 1.0d-6
                 mixing_beta = 0.3 ,
               diagonalization='david'
               diago_david_ndim = 2

/
 &IONS
               upscale = 100 ,

/
&CELL
cell_dynamics='bfgs',
 press = 0.0
/
ATOMIC_SPECIES
Pt  196.08    Pt.pbe-n-van.UPF
N   14.01     N.pbe-van_ak.UPF
H   1.008      H.pbe-van_ak.UPF
C   12.0107    C.pbe-van_ak.UPF
Sn  118.71     Sn.pbe-dn-rrkjus_psl.0.2.UPF
--------------------------------------------------------------------------------------------

Can anybody please suggest me what are the parameter to tune to avoid this
particular error ? I tried many times but getting same error.Any suggestion
will be highly appreciated.Thank you very much.

Regards
Rameswar Bhattacharjee
Dept. of Spectroscopy
IACS Kolkata


-- 

*best wishesRameswar Bhattacharjee*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150407/9e43132b/attachment.html>