[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
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