[Pw_forum] about NEB

[whzhang]

hi everyone:
I'd like to do a NEB calculation,and then i wrote an input file but it didn't work.
I don't know how to do now. Could   somebody help me to check the input file?


thanks a lot

I have deleted the coordinates of images for the words limitation.

 &CONTROL
                       title = 'nial' ,
                 calculation = 'neb' ,
                restart_mode = 'from_scratch' ,
                      outdir =  '/home/bsc/whzhang/PWSCF/work/water-NiAl/NEB' ,
                  pseudo_dir =  '/home/bsc/whzhang/PWSCF/work/water-NiAl/NEB' ,
                      prefix = nial ,
                     disk_io = 'high' ,
                   verbosity = 'high' ,
                       nstep = 500 ,
                     tstress = .false. ,
                     tprnfor = .false. ,
                     tefield = .false. ,
 /
 &SYSTEM
                       ibrav = 8,
                           A = 8.1684 ,
                           B = 5.776 ,
                           C = 36.7578 ,
                       cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0 ,
                         nat = 43,
                        ntyp = 4,
                     ecutwfc = 20 ,
                     ecutrho = 80 ,

 /
 &ELECTRONS
            electron_maxstep = 100,
                 startingpot = 'atomic' ,
                 startingwfc = 'atomic' ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.3 ,
                 mixing_ndim = 8,
             diagonalization = 'david' ,
            diago_david_ndim = 4,
 /
 &IONS
                ion_dynamics = 'damp' ,
                     upscale = 10 ,
               num_of_images = 8 ,
              first_last_opt = .true. ,
         minimization_scheme = 'quick-min' ,
                   reset_vel = .false. ,
                   CI_scheme = 'highest-TS' ,
                       k_max = 0.1 ,
                       k_min = 0.1 ,
 /
ATOMIC_SPECIES
   Ni   58.70000  Ni.pbe-nd-rrkjus.UPF 
   Al   26.98150  Al.pbe-n-van.UPF 
    O   15.99940  O.pbe-rrkjus.UPF 
    H    1.00790  H.pbe-rrkjus.UPF 
ATOMIC_POSITIONS angstrom 
first_image
            
     
intermediate_image

intermediate_image


intermediate_image
   

intermediate_image
 
  

intermediate_image

intermediate_image


last_image

K_POINTS automatic 
  4 6 1   1 1 1




then the information of output

     Program PWSCF     v.2.0.1  starts ...
     Today is 27Oct2004 at 23:14:39 

     Parallel version (MPI)
     Number of processors in use:      8
     R & G space division: nprocp =    8


     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:
     ntypx =10   npk =40000  lmax = 3
     nchix = 6  ndim = 2000  nbrx = 8 nqfm = 8
  
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  read_namelists  : error #       979
      reading namelist ions 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...


yours

　　　　　　　　whzhang
　　　　　　　　whzhang at ustc.edu
　　　　　　　　　　2004-10-27


　　　　　　　　whzhang
　　　　　　　　whzhang at ustc.edu
　　　　　　　　　　2004-10-28
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