[Wien] Re: total energy question

[Ling Miao]

Hi Stefaan,

Your answer implies that Wien2k writes the structure 
into the .struc file in terms of primitive unit cells.
Is this an absolute principle?  Meaning, if I set
up a cell as a conventional fcc cell in StrucGen will
the positions, lattice constants, etc. be converted by
wien2k to primitive cell when writing to .struc?  
What if I set up a cell as a conventional fcc unit 
cell directly in .struc?

Thank you,
Ling

> The total energy in case.scf is the total energy for a *primitive* unit
> cell, which contains always exactly as many atoms as there are X-Y-Z
> coordinate lines in case.struct. The primitive unit cell of TiC contains
> 2 atoms (there are 2 coordinate lines in case.struct), and the
> corresponding conventional unit cell contains 8 atoms. But the energy is
> for the 2 atoms of the primitive cell. Positions with multiplicity
> larger than 1 mean that you have more coordinate lines, hence, also the
> energy is for more atoms (2 positions each with multiplicity 2 is 4
> atoms in the primitive cell).