<div dir="ltr">Dear All,<br>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<br><br>------------------------------<div>------------------------------------------------------<br><br clear="all">     ------------------------------ iteration   1 ------------------------------<br><br>     tcpu =      4.0    self-consistency for image   1<br>     tcpu =   1004.4    self-consistency for image   2<br>     tcpu =   2611.5    self-consistency for image   3<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from rdiaghg : error #       289<br>     diagonalization (DSYGV*) failed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>Application 124928 exit codes: 134<br>Application 124928 exit signals: Killed<br>Application 124928 resources: utime ~2569s, stime ~92s<br>-------------------------------------------------------------------------------------------<br>The structure of my input is like that<br><br>----------------------------------------------<br>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br>  restart_mode      = 'from_scratch'<br>  string_method     = 'neb',<br>  nstep_path        = 650,<br>  ds                = 2.D0,<br>  opt_scheme        = "broyden",<br>  num_of_images     = 5,<br>  k_max             = 0.3D0,<br>  k_min             = 0.2D0,<br>  path_thr          = 0.1D0,<br>  CI_scheme         = "auto",<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br>                      outdir = './scratch' ,<br>                  pseudo_dir = '/work/spad/espresso-5.0/pseudo/' ,<br>                    prefix = 'neb_Hsnph3add' ,<br><br>/<br>&SYSTEM<br>                          ibrav = 0,<br>                         celldm(1) = 1.8903<br>                         nat = 101,<br>                        ntyp = 5,<br>                     ecutwfc = 30 ,<br>                     ecutrho = 330 ,<br>                 occupations = 'smearing' ,<br>                    smearing = 'gaussian'<br>                    degauss = 0.02<br>                   tot_charge=0,<br>                     nosym = .true.<br><br>/<br> &ELECTRONS<br>              electron_maxstep = 1000 ,<br>                 conv_thr = 1.0d-6<br>                 mixing_beta = 0.3 ,<br>               diagonalization='david'<br>               diago_david_ndim = 2<br><br>/<br> &IONS<br>               upscale = 100 ,<br><br>/<br>&CELL<br>cell_dynamics='bfgs',<br> press = 0.0<br>/<br>ATOMIC_SPECIES<br>Pt  196.08    Pt.pbe-n-van.UPF<br>N   14.01     N.pbe-van_ak.UPF<br>H   1.008      H.pbe-van_ak.UPF<br>C   12.0107    C.pbe-van_ak.UPF<br>Sn  118.71     Sn.pbe-dn-rrkjus_psl.0.2.UPF<br>--------------------------------------------------------------------------------------------<br><br></div>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.<br><br>Regards<br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><span style="font-family:comic sans ms,sans-serif"><i><b>best wishes<br>Rameswar Bhattacharjee</b></i></span><br></div></div>
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