[Wien] surface generation

[arnaud.vasseur at caramail.com]

Dear wien users I would like to generate slab surface (100-MoO3) from my orthorhombic bulk structure (MoO3). I follow the suggestion founed on mailing list. But the new struct file dont agree with I am searching. The steps that I follow are: 1-generate the surface with supercell programme. Number of cells in x direction: 1 Number of cells in y direction: 1 Number of cells in z direction: 1 Add vacuum in x-direction for surface-slab [bohr]: 20 Add vacuum in y-direction for surface-slab [bohr]: 0 Add vacuum in z-direction for surface slab [bohr]: 0 2-run init_lapw : the program complain about my file and suggest me a new structe file. The sgroup program do the same thing. I accept the structe file proposed by the programs Finally I get a structe file which look fine but when I run scf. I get QT= L-B warninig (ghostband). Any suggestion!?? Here I attached my MoO3-bulk, MoO3-slab and MoO3-slab-nn struct files. Thank you in advance. A. Vasseur