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[lfe11@yahoo.com.tw]

Dear all:

    I tried to find the convergence in acell for ag cluster,such as ag6 
cluster.I explored acell starting from 3*12 to 3*30, by step of 3*1.The 
result of total energy is showed below,I can't see the convergence in 
etotal.My input file is showed below,how should I modify the input file? 
or how to find the convergence in acell for cluster?
Thanks for your help.
                                                   Henry Chen


===============================================================================
acell    etotal(Ha) 
12       -1.9063541784E+02
13       -1.9324309873E+02
14       -1.9350353400E+02
15       -1.9467886679E+02
16       -1.9320046997E+02
17       -1.9401162363E+02
18       -1.9381733810E+02
19       -1.9362304490E+02
20       -1.9377661578E+02
21       -1.9322141332E+02
22       -1.9350393553E+02
23       -1.9365833787E+02
24       -1.9346355674E+02
25       -1.9345814041E+02
26       -1.9337646173E+02
27       -1.9341688529E+02
28       -1.9343740247E+02
29       -1.9322697439E+02
30       -1.9328794846E+02
===============================================================================
### Ag cluster system : optimization of the lattice parameter

occopt 4
tsmear 0.04
localrdwf 1

ndtset 19
acell: 3*12.0
acell+ 3*1.0
rprim 1.0  0.0  0.0  
      0.0  1.0  0.0   
      0.0  0.0  1.0  
kpt 3*0.00
nkpt 1       

ecut 10.0
nstep 100
toldfe 1.0d-6

natom 6
nband 80
ntypat 1
typat 6*1
xcart 7.500 12.837 7.50
      4.960 8.4339 7.50
      10.04 8.4339 7.50
      2.646 4.1633 7.50
      7.500 4.2956 7.50
      12.36 4.1633 7.50
znucl 47