[Wien] A question on spin density map

[Sherif Yehia]

Dear Wien Users

 Q1:  Is it possible using Wien2k code to plot the
spin
density map for a given magnetic system? 

 Q2 :How to calculate the exchange splitting
parameters?

We appreciate giving references to published works
where these quantities/maps were evaluated.
Many thanks 




--- Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

> Hi,
> I'm sorry, but I don't quite understand your last
> email.
> 
> 
> > is that this cluster is also used by too many
> people from all the
> > University campus with all kind of programs,
> sequential and parallel at
> > the same time. When I start running the Wien2k,
> for example, for 4
> > computers, the PBS allow me the free computers and
> by a script a file
> > “.machines” is created and submit runsp_lapw –p
> –cc 0.0001 –NI. Depending
> > on the computer available the program lapw1 runs
> with a relevant time
> > difference of other that is running a program of
> other user, with an
> > additional drawback, the amount of RAM memory
> available in the computer
> > also influences in this time. After a long time
> (not finishing the lapw1)
> > the PBS shows an error and aborts the program. I
> would be most grateful
> > if you had a suggestion to help me to solve this
> problem. So I could talk
> > to the system administrator to implement the
> possible solution and finish
> > my PhD. Please get back to me if you have further
> questions.
> 
> When you start your pbs job, you shoud get assigned
> some hosts for your job
> AND ONLY you should be allowed to use these nodes.
> 
> Are you telling me that during your job, other users
> can also start jobs
> on some of these nodes,....
> 
> If so, than you can forget any finegrain mpi
> parallelization, because
> synchronization will always be the problem.
> 
> On the other hand you mentioned, the job does not
> finish (or gets killed
> by PBS).  What is your test case. You should have at
> least some
> reasonable matrix size (maybe >3000). Don't try TiC
> !
> 
> And in this case the sequential run gives you an
> upper time limit, the
> parallel run on eg. 4 cpus should NOT be slower.
> 
> Regards
> 
> 
>                                       P.Blaha
>
--------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,
> A-1060 Vienna
> Phone: +43-1-58801-15671             FAX:
> +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
>
--------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 



	
		
______________________________________________________ 
Yahoo! for Good 
Donate to the Hurricane Katrina relief effort. 
http://store.yahoo.com/redcross-donate3/