[Wien] Spin-orbit calculation error in lapw2

[priya]

Dear Stefaan and Hua

Thank you for your emails.

To respond to Hua's point about the spacegroup: 

The spacegroup was 167 before we ran initso. Somehow that is not deleted by
the script which generates the new struct file taking spin-orbit interactions
into account. We deleted that manually and re-ran the calculation. It came out
with the same error at the same point.

To respond to Stefaan's point:

We agree that there could be a problem with our build of lapw2c. However we
have run the calculation on another system that has no inversion symmetry and
the calculations with spin-orbit ran through without any problem.

Priya

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---------- Original Message -----------
From: Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be>
To: priya <priya at bose.res.in>
Sent: Fri, 18 Aug 2006 09:10:19 -0300
Subject: Re: [Wien] Spin-orbit calculation error in lapw2

> 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
> 
> > 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
> >
> >
> >
> > --
> > Open WebMail Project (http://openwebmail.org)
> >
> >
> 
> -- 
> 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
> 
> Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
------- End of Original Message -------