[Wien] A question regarding GGA+U method

2011-10-14 Thread shamik chakrabarti
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[Wien] A question regarding GGA+U method

2011-10-14 Thread t...@theochem.tuwien.ac.at
There are several versions (at least six) of the LDA/GGA+U method and one of them is SIC, which is also called fully localized limit (FLL) or atomic limit in the literature. The SIC method used in Szotek et al. [PRB 74, 174431 (2006)] is not a LDA/GGA+U method. This is the method of Perdew and

[Wien] input_files

2011-10-14 Thread Valentina Capogrosso
Dear Wien2k users, What kind of input files can I use instead of a file.cif in order to create the file.struct? I've also another question about cases of different occupancies of the same crystallographic site by different kind of atoms. I read in the mailing list that one way to overcome

[Wien] A question regarding GGA+U method

2011-10-14 Thread shamik chakrabarti
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[Wien] Which computer operating system?

2011-10-14 Thread ahmad gharleghi
* use too! Thank you so much in advance for clear explanations! Best Regards, Ahmad -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111014/d8a6bc60/attachment.htm

[Wien] Problem with SuperCell

2011-10-14 Thread van...@urisan.tche.br
english! regards Antonio Vanderlei! -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111014/f2cf7d33/attachment.htm