The ABINIT Users Mailing List ( CLOSED )

[bagher_193@yahoo.co.uk]

Dear Masayoshi and ABINIT user
First Happy new year.
  
Second thank you indeed for your help, from the site you introduce I managed 
to get primitive vector and atomic positions of MgAl2O4 with the space group 
227 
I start to calculate the total energy but it gives the following error:
   "Could not find the space group.
   This often happens when the user selects a restricted set of symmetries 
   in the input file, instead of letting the code automatically find 
symmetries."

The input parameter is as follows:
acell 3*15.4476      
angdeg 90 90 90
hkprim 0
rprim  0.0  0.5  0.5   
           0.5  0.0  0.5    
           0.5  0.5  0.0
ntypat 3          
znucl 12 13 8
natom 14         
typat 2*1 4*2 8*3       
xred   -0.125  -0.125  -0.125
      0.125   0.125   0.125
      0.500   0.500   0.500
      0.500   0.125   0.125
      0.125   0.500   0.125
      0.125   0.125   0.500
      0.260   0.260   0.260
      0.260  -0.010  -0.010
     -0.010   0.260  -0.010
     -0.010  -0.010   0.260
     -0.260  -0.260  -0.260
     -0.260   0.010   0.010
      0.010  -0.260   0.010
      0.100   0.010  -0.260
ecut  40.0 
kptopt 1          
ngkpt 2 2 2     
nshiftk 4        
shiftk 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

Best wishes and happy new year
Bagher