[Wien] total energy of indevudual atom for cohesion energy

[youcef bouhadda]

Dear Wien-users,
to calculate the cohesion energy (enthalpy also) I try
to  calculat the total energy of indvedual atom, so i
have seen the FAQ and also the mailling list and i
have do this:
for FeTi (exemple) its seems ok for the system, and
when i do the calculation for the induvidual atoms
(Ti, Fe), i have increase the parametre lattices
(25.0bohr) in the FCC system with the same RMt and
Rkmax of the FeTi calculation:
first, the Scf cycle give this message
*excuting run-lapw -cc 0.0001
*return key to continue
so i have decrease the Gmax and the SCF cycle start
and after 20 iterations i have no convergence !! i
have try to change the factor in case.inm but nothing!
Any suggestions?
and i have an other question: why we choose the FCC
structure ? (can we choose other structur?)
Thanks in advance

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