The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Your input looks fine, although if you want a hexagonal cell you should 
give more digits in rprim or use sqrt(3)/2. Abinit is very sensitive to 
precision for symmetries (you may not care).

If it's not an industrial secret, you should also have sent us your 
outputs, where we should be able to see the occupations which were 
actually used (before and after restart), for instance. Do you have 
kpoints? Look at the end of your "before" output. If there are many states 
around the Fermi level, changing the occupations will change the energy a 
lot. No errors, warnings in the log/output on restart?

Matthieu

PS: 15 Ha Pt is idealistic.

--
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1        tel: +32 10 47 33 59
B-1348 Louvain-la-Neuve  Belgium            fax: +32 10 47 34 52