[Wien] lapw2 error

[Peter Blaha]

Hi,

Now I'll say it similar to Kevin: With so little information it is very
difficult to help. When you say "sometimes it runs sometimes" you cannot
expect a reasonable help.

>   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 do not believe it at all! During a scf calculation this message cannot
occur unless you change the k-mesh,....


>   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.

Do you have C-centered monoclinic case ??

> >	  I am trying to calculate band structure for La2O2CdSe2
> >	with spin-orbit interaction.
> >	>   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

Is it true that a calculation for La2O2CdSe2 (are thee just 7 atoms/unit cell
or even more ?) needs only 7 secons in lapw1c and only 0.2 seconds in
lapwso ??? Are you using just 1 k-point ?

My suspicion is that at least lapwso did NOT run properly.


Please for all participants of this mailing list:

When you have problems, try to verify them (e.g. start all over in a new
directory and see if you get the same error).

Specify exactly what you have done and what the exact error message is.
Imagine how we should help:

>   For some parameters (I am not sure), several SCF cycles
        ^^^^
> went well, but after then lapwso stopped or lapw2 stoped
                                           ^^

Regards

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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