[Pw_forum] from electrons : error # 1 charge is wrong

[sreekar guddeti]

>Hi,
Hi Neel

>?i am trying to relax a structure but after two iteration i am getting this
error,

???? from electrons : error #???????? 1
???? charge is wrong

have a look at this
http://www.democritos.it/pipermail/pw_forum/2008-April/008784.html

occupations = 'fixed' is for insulators and # of bands computed = nelec/2
mostly during iteration electrons are crossing over to higher bands. hence
the underestimation of integrated charge.

u can always dig in through the archives which has a wealth of helpful
information
and we all would be grateful if u could specify your affiliation. it gives a
good estimate of the extent of the spread of our community, a community
which adheres to the philosophy of using, distributing and writing free
software.

sincerely,
Sreekar Guddeti
B.Tech + M.Tech
Physics Dept
IIT Bombay
India




-- 
Sreekar Guddeti
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