Is it right to assume that all these
fractional charges from Nb’s orbitals would migrate to Ti’s 3d orbital?
Hello, the initial charges used to generate the pseudopotential should
have no effect on the bulk calculation anyway, all that matters is the
total charge which is computed from the valence charge
Moving on to the way to implement this, I tried to do this mixture with
virtual_v2.x, but it stops with the message “ different nqlc are not
implemented (yet)”.
The virtual.x code expects the two pseudopotentials to be very similar,
and in particular to have the same amount of valence orbitals for each
angular momentum. It is possible that the specific choice of Ti and Nb
pseudopotentials you have made is not compatible, i.e.e beacause on or
the otehr did not include semi-core in valence, or omitted some higher
angular momentum.
For example, if you have taken Ti and Nb from the Andrea Dal Corso
pslibrary, Nb includes 4s4p4d and 5s5p in valence, while Ti includes
3s3p3d and 4s4p (the 4p is not marked at the beginning because it is
empty, but it should be there). Hence the two files should be compatible.
have a look here:
http://www.quantum-espresso.org/pseudopotentials
hth
Another approach would be to generate a
pseudopotential for this Z=22.19 specimen, by just resetting the
variables to represent this fractional atom? In this case, would it be
right to assign to the 3d state the occupancy 2.19 (instead of the usual
2 for the pure Ti)? The 0.19 extra electron comes from the Nb 3d, 4p, 4d
and 5s orbitals.
Thank you for the support
Fábio Costa
IF - Universidade Federal da Bahia
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Lorenzo Paulatto - Paris
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