[Wien] Magnetic susceptibility and LDA+U

[Viktor Zano]

I'm trying to explore the electronic properties of  U-Fe-Si intermetalic compound.
Can I use Magnetic susceptibility measurments of that intermetalic to find LDA+U parameters (U,J)?

----- Original Message -----
From: Viktor Zano <zanov at bgu.ac.il>
Date: Sunday, September 18, 2011 21:46
Subject: Re: [Wien] optimization notes- Marks2004
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

> Dear Gavin
> Thanks for your help!!!
> 
> 
> ----- Original Message -----
> From: Gavin Abo <gsabo at crimson.ua.edu>
> Date: Sunday, September 18, 2011 18:54
> Subject: Re: [Wien] optimization notes- Marks2004
> To: A Mailing list for WIEN2k users 
> <wien at zeus.theochem.tuwien.ac.at>
> > Hi Viktor,
> > 
> > Yes, enter "ls .min*" in the command line in the directory 
> where 
> > you 
> > believe .min_hess is to see it.  It doesn't execute, "ls" 
> > gives a file 
> > listing.  Files that start with dot (.) are hidden (with 
> > just "ls").  
> > You should see all of them with the command "ls -a" (-a stands 
> > for all 
> > files).  However, the "ls .min*" confines the 
> > listing.  The "*" is a 
> > wildcard (http://unix.t-a-y-l-o-r.com/USwild.html).  
> > Basically, it says 
> > show all.  In this case (.min*), it shows all files that 
> > start with 
> > ".min" like ".min_hess" and ".minrestart " if they exist.  
> > I don't know 
> > what files you need to keep and delete, but hope this helps.
> > 
> > Good luck,
> > 
> > Gavin
> > 
> > On 9/18/2011 10:11 AM, Viktor Zano wrote:
> > > I need somehow full answer:
> > > Is "ls .min*" written in comand line?
> > > What is the meaning of "*" after "min"?
> > > Is this a way to show the hidden file or execute?
> > > Which files to keep and which to delete?
> > >
> > > ----- Original Message -----
> > > From: Laurence Marks <L-marks at northwestern.edu>
> > > Date: Saturday, September 17, 2011 17:15
> > > Subject: Re: [Wien] optimization notes- Marks2004
> > > To: A Mailing list for WIEN2k users 
> > <wien at zeus.theochem.tuwien.ac.at>>
> > > > Do "ls .min* " -- the file is .min_hess not case.min_hess
> > > >
> > > > Files with a "." in front of them often are hidden, i.e. 
> > they do not
> > > > show up with a normal ls command.
> > > >
> > > > 2011/9/17 Viktor Zano <zanov at bgu.ac.il>:
> > > > > I am running wien version 10.1 on a Intel machine (quad- 
> > core) with
> > > > > operating system ubunto 10.04 LTS (the Lucid lynx).
> > > > > The purpose of my calculations is relaxation of the 
> > structure (mini
> > > > > positions).
> > > > > Since it didn't converge, I used Prof. Marks "optimization
> > > > notes": I used
> > > > > lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, 
> > Energy conv'
> > > > > creterion: 0.005, using the command line (I didn't use
> the 
> > -NI
> > > > switch):> min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'.
> > > > >
> > > > > It did well and converges even bellow 2 mRy/bohr, Energy conv'
> > > > < 0.000002.
> > > > > Now, I want to do the same calculation but with 120 k-points
> > > > in IBZ, 2
> > > > > mRy/bohr, Energy conv' creterion: 0.0001. Acording
> > > > to "optimization notes",
> > > > > in order to use the Hessian estimate instead of the 
> > default, I
> > > > have to copy
> > > > > .min_hess to .minrestart and delete old case.tmpM and
> > > > case.finM. The problem
> > > > > is I don't have .min_hess but I have .hess. I don't have
> > > > .minrestart, but
> > > > > have .inm_resart_st. How can I progress (I can use the new
> > > > relaxed  atomic
> > > > > positions, but what about the hesian?)
> > > > >
> > > > > _____________________________
> > > > > Victor Y. Zenou
> > > > > PhD student
> > > > > Department of Materials Engineering
> > > > > BGU?
> > > > > _______________________________________________
> > > > > Wien mailing list
> > > > > Wien at zeus.theochem.tuwien.ac.at
> > > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > > >
> > > > >
> > > >
> > > >
> > > >
> > > > --
> > > > Laurence Marks
> > > > Department of Materials Science and Engineering
> > > > MSE Rm 2036 Cook Hall
> > > > 2220 N Campus Drive
> > > > Northwestern University
> > > > Evanston, IL 60208, USA
> > > > Tel: (847) 491-3996 Fax: (847) 491-7820
> > > > email: L-marks at northwestern dot edu
> > > > Web: www.numis.northwestern.edu
> > > > Research is to see what everybody else has seen, and to
> > think what
> > > > nobody else has thought
> > > > Albert Szent-Gyorgi
> > > > _______________________________________________
> > > > Wien mailing list
> > > > Wien at zeus.theochem.tuwien.ac.at
> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >
> > >
> > >
> > > _____________________________
> > > Victor Y. Zenou
> > > PhD student
> > > Department of Materials Engineering
> > > BGU
> > >
> > > ?
> > >
> > >
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> >
> 
>  _____________________________
> Victor Y. Zenou
> PhD student
> Department of Materials Engineering 
> BGU‎
>

 _____________________________
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU‎
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110922/c3a30c38/attachment.htm>