[Wien] about 4f electron

[pf.g...@imr.tohoku.ac.jp]

Dear Peter:

I want to learn how to calculate 4f electron, I do it as FAQ showed:
Open core treatment of 4f(5f) electron? but there is something error after I 
modified the case.inc case.in1 case.in2:

first, it shows SELECT error, so I using small mixer parameter;
but it shows Fermi error now, and then shows L2main - QTL-B error?

how can I do it? and which is the better way to calculate 4f electron?

*
Pengfei GUAN
International Frontier Center for Advanced Materials
Institute for Materials Research
Tohoku University
2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
Tel: +81-22-215-2139
Fax: +81-22-215-2194
Email: pf.guan at imr.tohoku.ac.jp
* 

[Wien] about 4f electron

[Stefaan Cottenier]

 I want to learn how to calculate 4f electron, I do it as FAQ showed:
 Open core treatment of 4f(5f) electron?? but there is something error after 
 I modified the case.inc case.in1 case.in2:

 first, it shows SELECT error, so I using small mixer parameter;
 but it shows Fermi error now, and then shows L2main - QTL-B error?

 how can I do it? and which is the better way to calculate 4f electron?
   
The open core method is obsolete. Consider LDA+U or hybrid functionals 
instead. See for instance:

Torumba et al., PRB 77, 155101 (2008), 
http://link.aps.org/abstract/PRB/v77/e085123
Tran et al., PRB 77, 85123 (2008), 
http://link.aps.org/abstract/PRB/v77/e155101
Torumba et al., PRB *74*, 014409 (2006), 
http://link.aps.org/abstract/PRB/v74/e014409

Stefaan

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