[Wannier] something wrong!! rlattice =0.9999999 at (i,j)=1

[Elie Moujaes]

Dear Professor Yates,

 

I am really thankful for your help. kmesh is very cool to use. I tried correcting the number of digits in the win file but it did not solve my erro.. actually in my scf, I do not define lattice vectors. Only atom positions are involved (because ibrav=4.0) and the output scf and .nscf files give the lattice vectors which i have used in my WIN calculation? 

 

FROM SCF/NSCF

 

Input

 

ATOMIC_POSITIONS angstrom
 C 0.000000  0.000000 0.000000 1 1 1 
 C 1.230000  0.710141 0.000000 1 1 1 
 

 

and from output I get

 

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )  
               a(2) = ( -0.500000  0.866025  0.000000 )  
               a(3) = (  0.000000  0.000000  4.536660 )  

(a0=4.6087 a.u)
 
 
In my WIN file I used the a(1) a(2) and a(3) but multiplied by a0 to get
 
 
WIN
 
Input
 
 
Begin Unit_Cell_cart
bohr
    4.608700    0.000000    0.000000
   -2.304350    3.991250    0.000000
    0.000000    0.000000    20.908100
End Unit_Cell_cart
 
begin atoms_cart
C 0.000000  0.000000 0.000000   1 1 1
C 1.230000  0.710141 0.000000   1 1 1
end atoms_cart
 
 
Regards
 
Elie Moujaes
University of Nottingham
NG7 2RD
UK
 
 
  		 	   		  
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