[Wien] fixed magnetic moment calculation (FSM)

[Peter Blaha]

Are you still using a very old WIEN2k version ???

In this case you need to create in2up and in2dn yourself manually with
the proper number of electrons (NE).

Better of course: upgrade

> Dear Jorissen Kevin:
>    I have corrected the runfsm_lapw script as you teach: "#!/bin/csh -xf " in
> the first line. But when I run the command "runfsm_lapw -m -i 50 -p", however,
> It also give the error warning: the required file *.in2cup can not be found
> and stop.
>     Can any wien user help me?
> Sincerely yours!
> Meng-Qiu Cai
> E-mail: caimengqiu at hotmail.com
> 
> 
> > From: "Jorissen Kevin" <Kevin.Jorissen at ua.ac.be>
> > Reply-To: wien at zeus.theochem.tuwien.ac.at
> > To: <wien at zeus.theochem.tuwien.ac.at>
> > Subject: RE: [Wien] fixed magnetic moment calculation (FSM)
> > Date: Wed, 19 Jan 2005 12:15:22 +0100
> > 
> > These files should be produced by the very first (executable) part of 
> $WIENROOT/runfsm_lapw (section beginning with start: ).
> > 
> > As for the -x, that is to be put in :
> > #!/bin/csh -xf
> > 
> > Apparently, the program doesn't get to that point?
> > 
> > I think there is an error in your calling sequence : you should use -i 50, 
> not -I 50.
> > do runfsm -h to see all the options.
> > 
> > 
> > Kevin Jorissen
> > 
> > EMAT - Electron Microscopy for Materials Science   
> (http://webhost.ua.ac.be/emat/)
> > Dept. of Physics
> > 
> > UA - Universiteit Antwerpen
> > Groenenborgerlaan 171
> > B-2020 Antwerpen
> > Belgium
> > 
> > tel  +32 3 2653249
> > fax + 32 3 2653257
> > e-mail kevin.jorissen at ua.ac.be
> > 
> > 
> > ________________________________
> > 
> > Van: wien-admin at zeus.theochem.tuwien.ac.at namens ? ??
> > Verzonden: wo 19-1-2005 4:49
> > Aan: wien at zeus.theochem.tuwien.ac.at
> > Onderwerp: [Wien] fixed magnetic moment calculation (FSM)
> > 
> > 
> > 
> > Dear prof. P. Blaha and wien user:
> > 
> >      I am running the fixed magnetic moment calculation (FSM) "
> > runfsm_lapw -m 1.0 -I 50 -p ".It will stop at the first "lapw1 -up"
> > and give the errop warning: the required file *.in2cup can not be found. I
> > check my case.in2c file. The content is ok. Evidently, the part of the
> > runfsm script which should prepare in2up/in2dn files does not work. I am
> > working in the machine of ORIGIN SGI 3800 and running csh shell.
> > 
> > I check the previous mail-list. Professor P.Blaha sugggested "add -x in
> > the first line of runfsm_lapw for debugging". I do not know that where I
> > should add -x in the runfsm_lapw script. The first lines of the
> > runfsm_lapw script is :
> > 
> > #!/bin/csh -f
> > hup
> > 
> > unalias rm
> > 
> > set name  = $0
> > set bin   = $name:h             #directory of WIEN-executables
> > if !(-d $bin) set bin = .
> > set name  = $name:t             #name of this script-file
> > set logfile = :log
> > set tmp   = (:$name)            #temporary files
> > 
> > 
> >   May be I am foolish!
> > 
> > Thank you in advance!
> > 
> > 
> > 
> > Sincerely yours!
> >  Meng-Qiu Cai
> > E-mail: caimengqiu at hotmail.com
> > 
> > _________________________________________________________________
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> > 
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> > 
> > 
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                                      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/
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