[Wien] About mini_lapw

[Gerhard Fecher]

and I don't understand why
1000.00001 Ry and 1000.00002 Ry are much less than -ec 0.0001 ??

maybe you got the point now.


Ciao
Gerhard

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Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Hui Wang [hwang at imr.ac.cn]
Gesendet: Sonntag, 16. Mai 2010 05:15
An: wien2k_mailing_list
Betreff: [Wien] About mini_lapw

Dear wien2k master and Stefaan:
    During your last email, you said: The scf cycles stops when there are almost no variations of the forces left
(11.13 to 11.17, much less than the requested -fc 1). I don't understand why 11.3 is much less than -fc 1 ??
    By the way, genrally speaking, for what FGL value should we optimize the structure ? And swate said it can find the optimized structure in case_struct_lastmini, I can't find this file , is it the case.scf_mini file ?
     Thanks:)

Hui