[Wien] fixed magnetic moment calculation (FSM)

[Jorissen Kevin]

Hello,
 
maybe some wien users can help you.
 
However, if you want *my* help, I'll need yours first.  More information please!  What do files like case.dayfile and :log say?  uplapw1.error?  When adding the -x (*not* a correction, but a switch that runs the script in debugging mode), do you get any output on stdout, and if so, could you please say what?
The code that prepares the case.in2cup (and dn) uses awk, in particular it does the following:
awk -vm=$m '/NE/{$0="      "$1"      "$2+m"     "$3" "$4"      "$5" "$6" "$7" "$8" "$9" "};//' $file.in2_fsm>$file.in2cup
 
does your machine have some special version of awk which doesn't work with these options?  (-> I don't have any origin sgi, so you'll have to check that.)
 
 
 
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 13:59
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: RE: [Wien] fixed magnetic moment calculation (FSM)



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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