[Wien] lapw2 error

[Jorissen Kevin]

Hello,
did you check your klist and kgen (probably not in1) file? Are they consistent?
Maybe you copied the SO-klist-file from another case and forgot to copy the kgen-file as well?
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Toshio KAMIYA [mailto:tkamiya at rlem.titech.ac.jp] 
	Verzonden: wo 10/8/2003 12:03 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] lapw2 error
	
	

	Dear all,
	
	  I am trying to calculate band structure for La2O2CdSe2
	with spin-orbit interaction.
	  Calculations without the SO interaction seems to go
	well.
	
	  However, calculation stops with error during lapw2 stage.
	Message in lapw2.error is
	
	 'FERMI' - number of k-points inconsistent when reading kgen
	 'FERMI' - check IN1 and KGEN files!
	
	and dayfile message is
	
	    start       (水 10月  8 16:51:04 JST 2003) with lapw0 (20/20 to go)
	>   lapw0       (16:51:04) 24.675u 0.302s 0:26.44 94.4% 0+0k 0+0io 192pf+0w
	>   lapw1  -c   (16:51:30) 7.119u 0.242s 0:08.56 85.8%  0+0k 0+0io 351pf+0w
	>   lapwso  -c  (16:51:39) 0.197u 0.011s 0:00.20 100.0% 0+0k 0+0io 169pf+0w
	>   lapw2 -c -so        (16:51:39) 0.015u 0.000s 0:00.01 100.0% 0+0k 0+0io
	140pf+0w
	
	. I confirmed that calculations using S-O interaction finished
	without errors for other materials such as ZnSe and LaCuOS.
	
	  Could anyone help me? If needed, I can send the struct file.
	
	Sincerely yours,
	Toshio KAMIYA
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