You cannot expect that a,b,c is correct when you fix atomic positions
(which are allowed to vary according to symmetry). But without doing
these calculations (or at least checking how large are the forces in
your best structure) one cannot say anything.
On the other hand: I do not know if the
Sir,
The forces in our fully optimized structure is less than 3mRy/a.u. per
atom...also we have done coordinate optimization by taking fully optimized
lattice parameters..
Yes...we have not done the simultaneous optimization of lattice parameters
and atomic coordinates...while we have
How large are the forces during the vol,ca,ba optimization (before you
have done a final optimization) ?
I do not know anything about the specific material or details of your
results or the VASP calculations. How should I guide you ?
I only know that technical one must optimize ALWAYS
Dear wien2k users,
We have simulated structural, elcetronic properties and cathode
characteristics (in terms of voltage) of a Li based material. When we
extract some Li ions from the parent compounds and optimize its volume and
lattice parameters, we have obtained a decrements in volume.
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