[Wien] mini_lapw !!!!!!!!!

[nadia iles]

Dear Wien users;

I'm doing surface calculations of cubic BaTiO3  with a
supercell containnig 13 atoms (with vacum).But there
is an error file which appears after -many- cycles
when excuting Mini_lapw  from w2web interface. The
file error is: mini.error, it contains : "Stop in
mini. Forces small" . at the end of the scf_mini file
there is 2 warning:
1- Step size reduced due to overlapping spheres --
check RMT
2- You might have inconsistant Forces/energies.
I have changed RMTs but I'm waiting the scf cycles to
be finished to execute mini_lapw to relax the surface
atoms.
Can someone help to know the problems in my
calculations??? should I dispalece manualy atoms from
their original position to ensure the convergence???
advanced thanks.
ILES NADIA.
Laboratooire de Physique des Couches minces et
Matériaux pour l'Electronique.


 


	

	
		
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