[Wien] Spin-orbit calculation error in lapw2

[Saeid Jalali]

Hi,
The following lines of initso script shows that the case.in2c is generated if necessary:
  if(-e $file.in1c && ! -z $file.in1c) then
    set cmplx='-c'
    editor $file.in1c
    else
    editor $file.in1
    cp $file.in2 $file.in2c
    echo "The file $file.in2c has been generated automatically"
    endif
    
  Your dayfile, > lapw2 -c -up -so (13:50:06), shows that comlex  calculations were going to be performed, which indicates that this case  also has not inversion symmetry. Thus case.in2c was generated  automatically by your initso script. Thereby it was not necessary to  copy case.in2c to case.in2. 
    
  For sure I here could run your case including spin-orbit coupling  without any errors, which can be taken as a confirmation of the  Stefaan's conjecture.
  
  
priya <priya at bose.res.in> wrote:  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

--
Open WebMail Project (http://openwebmail.org)


---------- Original Message -----------
From: Stefaan Cottenier 
To: priya 

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 -------

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Sincerely yours,
S. Jalali.
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
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