[Pw_forum] lda+U abinitio U

Federico Iori federico.iori at u-psud.fr
Sun Sep 4 11:20:26 CEST 2016

I found this online... 


could it help? 

Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 

----- Mensaje original -----

De: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr> 
Para: "pw forum" <pw_forum at pwscf.org> 
Enviados: Viernes, 2 de Septiembre 2016 17:55:55 
Asunto: [Pw_forum] lda+U abinitio U 

I have a question about how to compute the abinitio U, I'm following the 
online Santa Barbara 2009 tutorial (and trying to use the script therein) and 
PRB 71, 35105 (2005). 

I have a system that is not very large but quite heavy to compute, and have 
several atomic species (3 at first, then 4) but only one is problematic, as it 
is could be Cerium or other Lanthanoids. 

It would be quite anoying and very cpu time consuming for me to properly* 
compute U by finite response for all the species, but I'm not sure that 
1. it is possible with the available toolchain 
2. it makes sense 

Also, if somebody (e.g. Matteo) has some more recent and/or more user friendly 
code to compute dalpha/dn I'm a taker. 

thank you for your help! 

*) by properly I mean take care that it is converged with the supercell size 

Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6 
+33 (0)1 44 275 084 / skype: paulatz 
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05 

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