[Wien] lapw2 error

Toshio KAMIYA tkamiya at rlem.titech.ac.jp
Wed Oct 8 12:03:54 CEST 2003


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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