[Wien] Version 7.1 - Charged supercells

[E B Lombardi]

Dear Prof. Blaha

I am interested to know more about the fixes for charged cells in lapw0:

Specifically, whether the comments on the Wien list below still apply 
and whether the corrections for charged cells are included in this new 
version? 

What differences can be expected in old Wien2k06 vs new Wien2k07 charged 
supercell calculations?

I assume the procedure outlined in the FAQ still applies unchanged?  It 
would also be useful to include charged supercell limitations/fixes in 
the FAQ.

Thank you in advance
Best regards
Enrico Lombardi

PS: the Wien2k usersguide available under "Textbooks" seems to be an 
older version than included in the SRC directory.  All versions of the 
guide state "November 2001" and "revised edition June 2002".

>I would NOT trust these energies either! 
>There is no correction in E-tot for adding this background charge nor the 
>global correction for charged cells (described in literature).
>
>Use these charged cells only for "DOS" or core-level spectroscopy,...
>

>> I've always had some reservations about using the energy number that comes out
>> of a charged cell calculation for anything. Since I did not find this
>> discussed anywhere on the list, maybe someone can educate me as to whether it
>> is useful (with perhaps some corrections) or to be avoided like the plague.

>Does the energy that Wien2k gives for a charged cell require any
>additional corrections beyond the standard ones in the literature,
>e.g. Leslie and Gillan, J. Phys. C 18, 973 (1985)?




Peter Blaha wrote:
> Dear WIEN2k users,
>
> A new version, WIEN2k_07.1 is ready for download.
>
> Highlights:
> batch-mode for init_lapw;
> hybrid-methods for correlated electrons (may replace LDA+U)
> SRC_lapw0: fixes for charged cells, electric field, speedup
> SRC_lapwdm: more accurate orbital and dipolar hyperfine fields
> SRC_lcore: increased precision in printout. Much more stable (in 
> particular for heavier elements), but may change :ENE in comparison to 
> previous versions
>
> Please see the update page of www.wien2k.at for details.
>
> Thanks to all contributions
>
> Best regards
>
> PS: Since a new year has started a reminder: Please submit your papers 
> where WIEN2k was used into our website at  http://www.wien2k.at/papers
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>
>   

-- 
Dr E B Lombardi
Physics Department
University of South Africa
P.O. Box 392
UNISA 0003
Pretoria
South Africa

Tel: +27 (0)12 429 8654 / 8027
Fax: +27 (0)12 429 3643
E-mail: lombaeb at science.unisa.ac.za