[Wien] fixed magnetic moment calculation (FSM)

[Jorissen Kevin]

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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