[Wien] mixed occupancy

2008-03-13 Thread Julia Messel
Dear wien users, is it possible to consider for s.o.f.'s 1 and mixed occupancy in struct file? I create a struct-file out of a cif-file, which contains the position x=0.32445 y=0.25 z=0.49864 shared by 0.728 Cu1 and 0.272 Sn1, but wien2k does not accept this. Thanking you in anticipation,

[Wien] mixed occupancy

2008-03-13 Thread Rocquefelte
Dear Julia, As all DFT code Wien2k can only work on a clearly defined atomic structure in the 3D space. As a consequence, each crystallographic sites are fully occupied. When a partial occupancy is observed experimentally, one solution consists to create a supercell (which will be lower in