[Wien] mixer problem

[Jorissen Kevin]

did this happen in the first iteration?  
I suspect (from personal experience) that you ran wien2k_03 on a calculation that had been done with wien2k_02.  Since the format of case.scf has changed, mixer can't read the scf-file anymore.
In my experience, this was easily remedied by editing the scf file and changing its format : 
sed -e "s/ITE:/ITE /g" case.scf > temp
mv temp case.scf
will work.  This was overlooked in the 100atomfix because usually you save_lapw a calculation after you have finished (say in wien2k_02) and you start with a new scf-file when you use the calculation again (eg. in wien2k_03).
 
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Bing Zhou [mailto:umbingz at cc.UManitoba.CA] 
	Verzonden: ma 11/24/2003 11:30 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] mixer problem
	
	

	Dear all,
	
	I send the inqury again in case that some people did not notice it, thank
	you for your attention!
	
	
	
	Bing Zhou
	Dept. of Geol. Sc.
	The Univ. of Manitoba
	Canada R3T 2N2
	Tel: (204)474-8395
	
	---------- Forwarded message ----------
	Date: Sat, 22 Nov 2003 04:51:03 -0600 (CST)
	From: Bing Zhou <umbingz at cc.UManitoba.CA>
	To: wien at zeus.theochem.tuwien.ac.at
	Subject: mixer problem
	
	Dear all,
	
	I met trouble in running "x mixer", it stoped with the following error
	message:
	
	******  FORTRAN RUN-TIME SYSTEM  ******
	 Error 1080:  unexpected character in integer field
	 Location:  the READ statement at line 99 of "scfana.f"
	Abort
	0.0u 0.0s 0:00 0% 0+0k 0+0io 0pf+0w
	
	Could you please let me know how to fix it?
	
	Thanks!
	
	
	
	PS: I attach the case.struct file with this inqury, could you please take
	a look?
	
	
	
	
	Bing Zhou
	Dept. of Geol. Sc.
	The Univ. of Manitoba
	Canada R3T 2N2
	Tel: (204)474-8395 

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