[Wien] -in1new N

[Javad hashemifar]

Dear Santhy

switch in1new N means that, after Nth iteration, the program will update in1
file at every iteration. Hence when you do a run with in1new N and want to
continue it with other parameters, still using in1new may affect your in1
file.

Therefore I recommend to continue job being done with in1new N switch,
always with in1new 1 to make sure you are at the best accuracy. It is
optional for nonspin polarized jobs but is mandatory for spin polarized
jobs. If you continue a spin polarized run being done with in1new N switch
without in1new 1 switch, you will waste a lot of time. The reason is that in
spin polarized cases, the results of linearization for both spins are stored
in case.in1 file.

I wonder why in spin polarized runs of wien2k the case.in1 file is not split
into up and down parts whereas many other files are split.

S.J. Hashemifar
Isfahan University of Technology

I missed some points in UG about -in1new.  The -in1new N is used for
> automatic linearization of energies. During optimization of the parameter
> such as RKmax and k point, is it sufficient to use -in1new N for only first
> calculation?
>
> For example, i fixed RKmax is equal 6 and k point varies from 1000 to
> 10000.
> For first calculation RKmax=6 and k point=1000, i used -in1new 2.
> Next calculation RKmax=6 and k point=2000, i didn't use -in1new 2.
> Because once -in1new is used no energy searching will be done anymore.
> am i right?
>
> In -in1new N, N means new .in1 file after N iteration.  What are the
> deciding factors of N?  or how to choose the N value?
>
> Thanks in advance.
>
>
> Regards,
> Santhy Jaiker
>
> Research Scholar
> Materials Thermodynamics Lab
> Department of Metallurgical and Materials Engineering
> Indian Institute of Technology Madras
> Chennai - 600 036
> India
> Tel: 91-044-22575763
> **********************************************
> A truly happy person is one
> who can enjoy the scenery on a detour
> **********************************************
>
> ------------------------------
> Explore your hobbies and interests. Click here to begin.<http://in.rd.yahoo.com/tagline_groups_6/*http://in.promos.yahoo.com/groups/>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


-- 
======================================
Seyed Javad Hashemifar, Ph.D.
Tel: +98-311-3912375 Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
---------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080703/90240c73/attachment.html