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[septhiroth0629@hotmail.com]

Dear all

I try to calculate carbon nanotube with finite electric field,the (3,3)CNT 
with
z direction electric field,But I find when the electric field is 0 it will 
convergence, once add the electric field it can't convergence.i also try to 
add electric field in x direction,but it seem no problem in convergence . Can 
some help me solve this problem.Thank a lot.

I have try iscf 5 but it have error :
Potential-based CG line minimization not converged after 13 restarts.
Action : read the eventual warnings about lack of convergence

And i also try add nline 15 and nnsclo 10 it still can't convergence
ps:The delta of Etot always around 1.0d-4 but i think it is not enough small.

this is my input file
--
#Definition de la maille elementaire
#**********************************
   acell 30 30 4.656817738
   chkrprim 0

#Definition des atomes
#*********************
   natom 12
   ntypat 1
   znucl 6
   typat 12*1
   ixc 3
   xcart     18.90151127    15             0          
             17.97740125    17.52128186    0          
             16.95075469    18.37880739    2.328408869
             14.30520634    18.83914653    2.328408869
             13.04924531    18.37880739    0          
             11.32780509    16.31786467    0          
             11.09848873    15             2.328408869
             12.02259875    12.47871814    2.328408869
             13.04924531    11.62119261    0          
             15.69479366    11.16085347    0          
             16.95075469    11.62119261    2.328408869
             18.67219491    13.68213533    2.328408869

#Definition de la procedure scf
#******************************
   iscf 3
   nstep 500
   nband 24
   nbdbuf 0
 

#Definition de la base d'ondes planes
#************************************
   ecut  11
   ecutsm 0.5
   dilatmx 1.05
   kptopt 1
   ngkpt 4 4 4
   nshiftk 1
   shiftk 0.5 0.5 0.5
   toldfe 1.0d-10

ndtset  5
jdtset  11
        21  22  23  24  25     # The additional 8 values of the field have 
been suppressed to spare CPU time
        #31  32  33  34  35
                                                                    
berryopt11 -1       rfdir11    1 1 1
                                                                              
  
berryopt21  4       efield21   0.0000  0.0000  0.0001    getwfk21  11    
berryopt22  4       efield22   0.0000  0.0000  0.0002    getwfk22  21
berryopt23  4       efield23   0.0000  0.0000  0.0003    getwfk23  22    
berryopt24  4       efield24   0.0000  0.0000  0.0004    getwfk24  23
berryopt25  4       efield25   0.0000  0.0000  0.0005    getwfk25  24      

--