The ABINIT Users Mailing List ( CLOSED )

[<pratik_8mar@yahoo.com>]

Dear ABINIT users

 I am trying to optimize the disance between Cd and Se atmos in a big box. but
some how I am not able to reach to the minimum energy structure. 
 My input file is as below.. I have tried GGA(PBE) FHI pseudopotentials.. 
  
 
 acell 30 30 30
 rprim 1 0 0 0 1 0 0 0 1
 natom  2
 ntypat  2
 typat  1 2 
 chkprim 0
 optcell 0
  xangst
  0.00000000000000E+00  0.00000000000000E+00  0.000000000000000000
  0.00000000000000E+00  0.00000000000000E+00  2.392600000000000000
 nsym 1

 ecut 953 ev
 tolwfr   5.0d-12
 nstep 100
 iscf   2
 ixc 11
 prtden   1
 iprcel 142
 diemac 0.02
 diemix 0.0000002
 diecut 1
 nline 11
 nkpt 1
 kpt 0 0 0

 ionmov 9
 ntime 50
 tolmxf 5.0d-5
 natfix 1
 iatfix 1
 natfixx 1
 iatfixx 2
 natfixy 1
 iatfixy 2
 znucl 48 34


   Please suggest me something ..  
  Thanks in advance


Pratik Dhuvad
Research Student
The M S University of Baroda
India