The ABINIT Users Mailing List ( CLOSED )

[lfe11@yahoo.com.tw]

Dear all:
I used the input variable "ionmov 9" to perform a structure 
optimization calculation of Ag8-cluster.But when the job finished dataset1 
,there was an error to stop the job(show below).I have no idea how to correct 
my input file,someone can help me? Thanks 
for your help.

-------------------------------------------------------------------------------
Error:

symatm : ERROR -
  Largest error (above) is so large that either input  atomic 
coordinates (xred)
  are wrong or space group symmetry data is wrong.
  Action : correct your input file.

Input file:

#Ag Cluster optimization via simulated annealing

ndtset 6

localrdwf 1
tsmear 0.04
occopt 4
ionmov 9
iscf 5
ntime 100
dtion 100
nline 10

friction 0.001
mdwall 3.0
delayperm 200000
signperm 1

mditemp1 3000
mdftemp1 2500
tolvrs1 1.0d-2

mditemp2 2500
mdftemp2 2000
getxcart2 -1
getvel2 -1
tolvrs2 1.0d-2

mditemp3 2000
mdftemp3 1500
getxcart3 -1
getvel3 -1
tolvrs3 1.0d-2

mditemp4 1500
mdftemp4 1000
getxcart4 -1
getvel4 -1
tolvrs4 1.0d-2

mditemp5 1000
mdftemp5 500
getxcart5 -1
getvel5 -1
tolvrs5 1.0d-2

mditemp6 500
mdftemp6 0
getxcart6 -1
getvel6 -1
tolvrs6 1.0d-2

kpt 0 0 0
nkpt 1
acell 3*10.0
rprim 1.0 0.0 0.0
      0.0 1.0 0.0 
      0.0 0.0 1.0
natom 8
typat 8*1
nband 50
ntypat 1
znucl 47
xcart 5.000000000   4.301809057   7.177053398
7.177053398   5.698190943   5.000000000
5.000000000   7.643092678   6.677619295
2.822946602   5.698190943   5.000000000
5.000000000   7.643092679   3.322380705
3.322380705   2.356907321   5.000000000
5.000000000   4.301809057   2.822946602
6.677619295   2.356907322   5.000000000

ecut 8.0
nstep 50