The ABINIT Users Mailing List ( CLOSED )

[<pratik_8mar@yahoo.com>]

Dear abinit users
         i am trying to optimize the cluster of cd4S6. As a starting point i
took interatomic distance and interbond angle as that of bulk structure. i 
have
taken K.E cut off about 70 Ry. and box dimension 30 X 30 X 30 atomic units. 
for
nstep equal to 200 also i am not able to reach convergance of force of the
order of 10E-5 even. here i am sending my input file. i have used
Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof pseudopotential. so please
let me know where i might have made mistake that is not letting it converge .

 acell 30 30 30
 rprim  1 0 0 0 1 0 0 0 1 
 ntypat 2
 znucl 16 48
 typat  2 6*1 3*2
xangst
1.4542761005 1.4542820399 1.4542761005
2.9065216564 2.9065292660 -0.0020529726
2.9065216564 2.9065292660 5.8188963462
2.9065256163 -0.0020411016 2.9065253141
2.9065256163 5.8189082172 2.9065253141
-0.0020532748 2.9065295676 2.9065216564
5.8188960440 2.9065295676 2.9065216564
4.3607977564 4.3608113059 1.4522231278
4.3608017167 1.4522409389 4.3608014140
1.4522228257 4.3608116081 4.3607977564
        
natom 10
 diemac 12
toldff 5.0d-4
ionmov 7
 ecut  900 ev
  iscf 7
nstep 100
ixc 11
kptopt 0
nkpt 1
kpt 0 0 0
ntime 5
nsym 1
chkprim 0