[Wien] Spin-orbit calculation error in lapw2

[Hua Wu]

You may need to change case.in2 into case.in2c, as well
as the case.indm.

In your structure file, SG No. 167 seems inconsistent with 
your input of atom types.

good luck !
-- H. Wu
On Friday 18 August 2006 11:49, priya wrote:
> Dear Wien users,
>
> I am doing a spin-polarised calculation including spin-orbit
> for a system which has inversion symmetry. The calculation
> without spin-orbit runs through without any problem.When I
> include spin-orbit, the programme crashes out of lapw2c with
> the error message given at the end of this mail. When I looked
> at the uplapw2.def file I find that it needs the case.in1c
> file. However since the system has inversion symmetry the real
> version of lapw1 is accessed. I tried to copy the case.in1
> file into case.in1c but that did not solve the problem.
>
> I also attach the struct file. Could someone tell me where I
> am going wrong? For the spin-orbit calculation I use
>
> runsp_lapw -so
>
> Thanks in advance for your help.
>
> Best wishes,
>
> Priya
>
>     start       (Fri Aug 18 13:42:38 IST 2006) with lapw0
> (40/40 to go)
>
>     cycle 1     (Fri Aug 18 13:42:38 IST 2006)  (40/40 to go)
>
> >   lapw0       (13:42:38) 11.720u 0.990s 0:12.71 100.0%      
> >  0+0k 0+0io
>
> 390pf+0w
>
> >   lapw1  -up          (13:42:51) 194.160u 0.980s 3:15.52
> > 99.8%        0+0k
>
> 0+0io 681pf+0w
>
> >   lapw1  -dn          (13:46:06) 190.560u 0.900s 3:11.69
> > 99.8%        0+0k
>
> 0+0io 681pf+0w
>
> >   lapwso -up          (13:49:18) 47.450u 0.950s 0:48.58
> > 99.6% 0+0k 0+0io
>
> 665pf+0w
>
> >   lapw2 -c -up -so    (13:50:06) Segmentation fault
>
> 0.120u 0.170s 0:00.24 120.8%    0+0k 0+0io 444pf+0w
> error: command   /home/lapw/wien2k/lapw2c uplapw2.def   failed
>
>
>
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