[Pw_forum] problem on "vc-relax" issue

[陳 少華]

Dear members,
I got a little problem on "vc-relax" issue.This is
part of input file below:

 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                      outdir =
'/home/max/espresso-3.0/tmp/' ,
                  pseudo_dir =
'/home/max/espresso-3.0/pseudo/' ,
                      prefix = 'sc0.001' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
            ibrav = 0, celldm(1) =6.62,
          nat = 4,  ntyp = 2, ecutwfc = 64.0,
          occupations='smearing',
smearing='gaussian',degauss=0.01
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
             diagonalization = 'cg' ,
 /
&CELL
 cell_dynamics      = "damp-w",
/
&IONS
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
CELL_PARAMETERS {hexagonal}
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   1.609000000 


But output file showed that:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  read_namelists  : error #         1
      reading namelist cell

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

So what I missing setup (necessary) in namelist cell
?(I had try several settings but got the same error
message above) 

max




___________________________________________________ 
 您的生活即時通 － 溝通、娛樂、生活、工作一次搞定！ 
 http://messenger.yahoo.com.tw/