[Wien] adhesion clculations

[Barzilai]

Dear users

 

I'm a new user of wien2k and I have 2 problems even though I read the user guide and the FAQ pages.

  a.. I am running wien2k version 06 on a machine P4 with Linux fedora 5, fortran 90 compiler, IFC and MKL math libraries. 
  b.. The purpose of my calculations is to calculate Etot for some atomistic configurations of CaF2/Al interface. In order to that, I build a unique tetragonal cell which contains 4 layers of CaF2 at the bottom, vacuum and Al in the middle of it. For lattice constant of a=3.86A and c= 16.389A, the calculation goes well and converge. But when I try to enlarge c, the calculation stopped after the first LAPW0 or LAPW1. I have already tried to add CaF2 layers or to expand the lattice constant, a, by adding more atoms and it did not make any difference.
  c.. my case is: 
lattice=P

lattice constant are= 7.3000150    7.3000150    30.9707540

number of atoms in unt cell = 7

mode of calculation is = rela

0.8607  0.0000  0.0000  0.0000  0.8607  0.0000  0.0000  0.0000  0.2029

rmt*kmax=7

gmin=7

gmax=10

kxmax,  kymax,  kzmax   11    11   49

7901  plane waves generated (including forbidden H,K,L)

  a.. I'm calculating the electron density with wien2k and using Xcrysden program in order to visualize the results.
  b.. My second question is related to electron densities. I wonder, how can I get the differences of the valance electron density between the calculated system (where the Al is near the CaF2 slab) and other system (where the Al is far from the CaF2 slab).  
 please advice,

shmulik.

  
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