[Wien] in1new or in1ef

[Saeid Jalali]

You see the comment on in1ef given in http://www.wien2k.at/reg_user/updates/
.

According to my experience too, in agreement with the above update comment,
the new in1ef switch is more efficient than  the older in1new one to avoid
presence of ghostband. 

 

Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.  :+98-0311-793 2435
Office              :+98-0311-793 4176
Fax No.           :+98-0311-793 2409
E-mail              :sjalali at phys.ui.ac.ir
Homepage        :http://sci.ui.ac.ir/~sjalali
www                :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Thursday, May 27, 2010 9:17 AM
To: 'A Mailing list for WIEN2k users'
Subject: *** SPAM *** [2.7] [Wien] in1new or in1ef

 

Dear Wien2k users, 

Can anybody tell me which one is more efficient in finding out the best
linearization energy; in1new or in1ef 

I have checked the UG and it says about in1new 

"the switch in1new N preserves for N iterations the default ... After the N
iterations, ...and a new case.in1 is generated"

Sorry for asking a freshman question"

Given any initialization, if we do 

in1new 4 

-in1new 6

-in1new 8

 

Which one should we use to get the best set of linearization energies. 

Or -in1ef switch is better? 

 

Thank You 

Suddhasattwa Ghosh 

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100528/aa213f95/attachment.htm>