The ABINIT Users Mailing List ( CLOSED )

[taoj0003@ntu.edu.sg]

My input file is shown below. 

the pseduopotetial i am using are download from the Abinit website. Both the 
Ti and O are Troullier-Martins pseudopotentials. is there anything wrong?
thanks


# Crystalline TiO2



kptopt 1 # Option for the automatic generation of k points,
ecut 120.0 # 

toldfe 1.0d-10

acell 4.55 4.55 2.95812 angstrom
optcell 6

ntypat 2  
znucl 22 8  
 
natom 6  
typat 1 1 2 2 2 2  
xred  
  0.00000000  0.00000000   0.00000000      #Ti
  0.50000000  0.50000000   0.50000000      #Ti
  0.30530000  0.30530000   0.00000000      #O
  -0.30530000 -0.30530000  0.00000000      #O
  0.80530000  0.19470000   0.50000000      #O
  0.19470000  0.80530000   0.50000000      #O


  #   0.00000000     0.00000000     0.00000000   #Ti
  #   2.29686500     2.29686500     1.47906000   #Ti
  #   1.40246577     1.40246577     0.00000000   #O
  #   -1.40246577    -1.40246577    0.00000000   #O
  #   3.69933077     0.89439923     1.47906000   #O
  #   0.89439923     3.69933077     1.47906000   #O
     

nstep 30