[Wien] Spin-orbit calculation error in lapw2

[Stefaan Cottenier]

One possibility: your error is a 'segmentation fault', as is mentioned in your
case.dayfile. You are now using lapw2c, and that's a different program  
than lapw2. It might be that lapw2 works fine on your system, but  
lapw2c not. You might need to recompile lapw2c with different options  
(search the mailing list archive for segmentation fault, you will find  
hundreds of mails about this).

Stefaan

> 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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-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


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