[Wien] lapw2 error

Toshio KAMIYA tkamiya at rlem.titech.ac.jp
Thu Oct 9 02:49:21 CEST 2003


Dear Dr. Kevin,

  Thank you for quick answer. 

  However, I am sure that I did not copy any file from others 
in this case. Actually, I tried several times from initso with 
changing k-points, RKmax and so on.

  For some parameters (I am not sure), several SCF cycles
went well, but after then lapwso stopped or lapw2 stoped
with the FERMI error concerning inconsistent k-points. 
For some parameters, first SCF cycle stops with the message 
that I reported.

  I am wondering that the error reported by Dr. yanming Ma
in the message entitled "[Wien] K point changed with Spin-
orbital coupling" is the case also for me.
I use Spin-orbit coupling in non-spin-polarized case.
It is similar to his case.

>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.
--cut--

>	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

Sincerely yours,
Toshio KAMIYA



More information about the Wien mailing list