The ABINIT Users Mailing List ( CLOSED )

["Chun Li" <lichun@nuaa.edu.cn>]

Dear abinit users,

I want to use the following lines to construct the alchemical O (0.5) F (0.5) 
and Cu (0.5) Zn (0.5) potentials:

npsp  6
npspalch  4                
znucl 8 30 8 9 29 30
                     
ntypat  4           
ntypalch   2       
ntyppure  2                 
                 
mixalch   
          0.5     0.5     0.0    0.0
          0.0     0.0     0.50   0.50
natom 4          
typat 3 2 1 4
xred
0.0 0.0 0.0000000000
2/3 1/3 0.0474795151
2/3 1/3 0.1975149702
0.0 0.0 0.2449944853

That is, the first and the last atoms are potential mixed atoms, while the 
other two atoms are unique ones. But after calculations, I find the following 
information in the TIM*_GEO files:

 Atom list        Reduced coordinates          Cartesian coordinates (bohr)
    O(1)      0.00000   0.00000   0.00000       0.00000   0.00000   0.00000
   Zn(2)      0.66667   0.33333   0.04748       3.06884   1.77180   1.18699
    O(3)      0.66667   0.33333   0.19751       3.06884   1.77180   4.93787
    F(4)      0.00000   0.00000   0.24499       0.00000   0.00000   6.12486

 XMOL data : natom, followed by cartesian coordinates in Angstrom

   4

    O   0.00000   0.00000   0.00000
   Zn   1.62396   0.93759   0.62813
    O   1.62396   0.93759   2.61301
    F   0.00000   0.00000   3.24114

It indicates that the last atom is labeled F! I wonder if the alchemical 
mixing is realized (because the labels of the first and the last atom are 
just fit znucl). If not, how to set the variables then? Is it a bug of the 
code?

Thank you and best regards.

Chun Li