Partial occupancy on sites in a unit cell ( export VESTA --> VASP).

[Artem K.]

Hello dear VESTA developers and users,

I know that VESTA can allow to operate with doping on sites in a unit cell. 

For example for alloy Cu2 Sn (Zn.71 Fe.28 Cd.01) S4 we have (in VESTA):

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Structure parameters

                        x              y             z          Occ.     B       Site   Sym.

   1 Cu  Cu   0.00000    0.00000    0.00000    1.000    1.290    2a    -4..

   2 Sn  Sn   0.50000    0.50000    0.00000    1.000    0.650    2b    -4..

   3 Cu  Cu   0.00000    0.50000    0.25000    1.000    1.000    2c    -4..

   4 Zn  Zn    0.50000    0.00000    0.25000    0.710    1.171    2d    -4..

   5 Fe  Fe    0.50000    0.00000    0.25000    0.280    1.171    2d    -4..

   6 Cd  Cd   0.50000    0.00000    0.25000    0.010    1.171    2d    -4..

   7 S   S      0.75600    0.75660    0.87220    1.000    0.845    8g    1

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as we can see, we have a doping (impurity at the lines 4,5,6 - different atoms are placed at the same unit cell but with different occupation concentration) and it's ok.

My question is: if I want to EXPORT DATA in VASP format file (POSCAR), how this doping (impurity) for different atoms placing at the same unit cell sites will be kept/transferred into the VASP format (fractional coordinates) file? 

Does VESTA allow in VASP to keep that impurity for atoms which were placed at the same unit cell sites?

How it will be exported in VASP format?

thank you in advance.

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Artem K.
Department of Physics,

University of South Florida, Tampa, FL 33620

[israfil sabik]

Similar question, same thing for with lanthanides doping, how can we convert to mol2 file that drawn structure? or another way, is there any way to calculate some optical properties (emission, spin orbit interaction etc) ?