[Wien] Update to win2k_03

[Jorissen Kevin]

100atomfix does not update case.scf, and therefore mixer crashes when it tries to read case.scf to determine the number of the current iteration.
Open a terminal, and do the following from the commandline :
sed -e "s/ITE/ITE0/g" case.scf > tempfile
mv tempfile case.scf
 
(replace 'case' by the present working directory).
You can now restart your calculation using 'run_lapw -s scf' (this way, you don't waste time rerunning parts of the scf cycle that had already finished).
 
Good luck,
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Yang, Jinbo [mailto:jinbo at umr.edu] 
	Verzonden: ma 2/16/2004 9:14 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] Update to win2k_03
	
	


	Dear Wien users
	    I updated the software from Wien2k to Wien2k_03 version. After installation, I did 100xatomfix_lapw to convert the old files. However, When I try to continue my calculation with the converted file, I always got stopped after Lapw2. I continue it because I did not finish the some of calculations with old version Wien2k, and also I want to get all data and plots from other old calculations use Wien2k_03. DO I need to recalculate them again with Wien2k_03(too much time)?.       
	
	When I run :  runsp_lapw -I -i 5 -fc 0.5, I got followed message
	Fortran stop LAPW0 END
	Fortran stop LAPW1 END
	.....................
	Fortran stop core END
	Fortran stop core END
	
	Input/Output Error 148: Invalid character
	In Procedure: scfana
	    At line 99
	Statement: Formatted READ
	    Unit: Internal file
	Record number:1
	Current I/O buffer
	: ITE01: 1. ITERNATION
	end of Diagnostics
	   
	By the way, when I calculated with a new system from the scratch, I had no such probelm.
	I will be very appreciated if you can give me some advice.
	
	Thank you so much
	
	
	sincerely
	
	Jinbo Yang
	Materials Research Center
	University of Missouri-Rolla
	Rolla, MO 65401
	USA
	Phone: +01-573341-6165
	Fax:  +01-573-341-2071
	E-mail: jinbo at umr.edu
	
	
	
	
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