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Norm conserving PP
Posted: Sun Feb 02, 2014 1:20 pm
by samaneh
Hi there,
Would you please explain why do we use norm conserving PP in yambo??
How about force symmorphic='true' ?
Thanks
S. Ataei, University of Tehran, Iran.
Re: Norm conserving PP
Posted: Sun Feb 02, 2014 3:19 pm
by Daniele Varsano
Dear S. Atei,
the answer is simply because ultra-soft pseudo potential and translation symmetries treatment are not implemented. The first one could be vey useful, but problem of otho-normalization can arise, so it is not straightforward to implement. The second one I think that a proper set up of the ground state unit cell can avoid the non symmorphic symmetries to appear.
Hope it helps,
Daniele
Re: Norm conserving PP
Posted: Sun Feb 02, 2014 4:35 pm
by samaneh
Hi Daniele,
Thanks a lot.