Norm conserving PP

Run-time issues concerning Yambo that are not covered in the above forums.

Moderators: Daniele Varsano, andrea marini, Conor Hogan, myrta gruning

Norm conserving PP

Postby samaneh » Sun Feb 02, 2014 1:20 pm

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.
S. Ataei, PhD student at University of Tehran, Iran.
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Re: Norm conserving PP

Postby Daniele Varsano » Sun Feb 02, 2014 3:19 pm

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
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: Norm conserving PP

Postby samaneh » Sun Feb 02, 2014 4:35 pm

Hi Daniele,
Thanks a lot.
S. Ataei, PhD student at University of Tehran, Iran.
samaneh
 
Posts: 165
Joined: Tue Jan 21, 2014 9:03 am


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