[Wien] Orbital polarization error

[Laurence Marks]

If you are using ifort, add  -traceback to the Makefile in SRC_lapw2
then recompile (make ; cp lapw2 ../). This will give you line numbers
as well as routine names so it can be traced.

On 10/12/06, Roberto Iglesias <roberto.iglesias at psi.ch> wrote:
> Yes, there is something strange in case.output2up. The information on the bands, wave functions and charges
> does not appear, the file is truncated below:
>
> > BZ-integration with TETRA-program. icor=:           1
>
> The corresponding .output2dn seems to be correct, though.
>
> Running the last command from the terminal gives the same STDOUT as before, which I did not post. This is it:
>
> > LAPW0 END
> >  LAPW1 END
> >  LAPW1 END
> > LAPWSO END
> >  LAPW2 END
> >  LAPW2 END
> > LAPWDM END
> >  CORE  END
> >  CORE  END
> >  MIXER END
> > in cycle 2    ETEST: 0   CTEST: 0
> >  LAPW0 END
> >  ORB   END
> >  ORB   END
> >  LAPW1 END
> >  LAPW1 END
> > LAPWSO END
> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image              PC        Routine            Line        Source
> > lapw2c             0807AB43  Unknown               Unknown  Unknown
> > lapw2c             08079F5F  Unknown               Unknown  Unknown
> > lapw2c             0809CD75  Unknown               Unknown  Unknown
> > lapw2c             0804BDC5  Unknown               Unknown  Unknown
> > libc.so.6          00B1EE23  Unknown               Unknown  Unknown
> > lapw2c             0804BD01  Unknown               Unknown  Unknown
>
> Thanks for your suggestion!
>
> Roberto
>
>
>
>
> Laurence Marks wrote:
> > It's often hard to find exactly where the errors are. Try:
> > 1) Looking at the case.output2XX files
> > 2) Running the last command by hand at the terminal
> >
> > On 10/12/06, Roberto Iglesias <roberto.iglesias at psi.ch> wrote:
> >> Hello all!
> >>
> >> I've seen a problem exactly as mine in the mailing list, but no answers. Please, follow the link:
> >>
> >> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-August/000533.html
> >>
> >> The only difference is that my inorb file looks like:
> >>
> >> 2  1  0               nmod, natorb, ipr
> >> PRATT, 1.0            mixmod, amix
> >> 1 1 2                 iatom nlorb, lorb
> >> 1                     nmodop (in the original post it had 0 value)
> >> 1                     Ncalc
> >> 1. 1. 1.              direction of M
> >>
> >> This is my case.dayfile:
> >>
> >>      start      (Thu Oct 12 17:03:27 CEST 2006) with lapw0 (200/20 to go)
> >>
> >>      cycle 1    (Thu Oct 12 17:03:27 CEST 2006)         (200/20 to go)
> >>
> >>  >   lapw0      (17:03:27) 0.877u 0.023s 0:00.89 100.0% 0+0k 0+0io 0pf+0w
> >>  >   lapw1  -up         (17:03:28) 5.728u 0.977s 0:06.77 98.8%  0+0k 0+0io 0pf+0w
> >>  >   lapw1  -dn         (17:03:34) 5.728u 0.989s 0:06.72 99.7%  0+0k 0+0io 0pf+0w
> >>  >   lapwso -up -orb    (17:03:41) 3.806u 0.880s 0:04.70 99.5%  0+0k 0+0io 0pf+0w
> >>  >   lapw2 -c -up -so   (17:03:46) 7.481u 0.567s 0:08.08 99.5%  0+0k 0+0io 0pf+0w
> >>  >   lapw2 -c -dn -so   (17:03:54) 7.443u 0.581s 0:08.09 99.1%  0+0k 0+0io 0pf+0w
> >>  >   lapwdm -up  -so -c (17:04:02) 0.598u 0.090s 0:00.68 100.0% 0+0k 0+0io 0pf+0w
> >>  >   lcore -up  (17:04:03) 0.011u 0.019s 0:00.03 66.6%  0+0k 0+0io 0pf+0w
> >>  >   lcore -dn  (17:04:03) 0.019u 0.011s 0:00.03 66.6%  0+0k 0+0io 0pf+0w
> >>  >   mixer      (17:04:03) 0.057u 0.027s 0:00.08 87.5%  0+0k 0+0io 0pf+0w
> >> :ENERGY convergence:  0 0.00001 0
> >> :CHARGE convergence:  0 0.0001 0
> >>
> >>      cycle 2    (Thu Oct 12 17:04:03 CEST 2006)         (199/19 to go)
> >>
> >>  >   lapw0      (17:04:03) 0.877u 0.027s 0:00.90 98.8%  0+0k 0+0io 0pf+0w
> >>  >   orb -up    (17:04:04) 0.041u 0.001s 0:00.04 100.0% 0+0k 0+0io 0pf+0w
> >>  >   orb -dn    (17:04:04) 0.039u 0.002s 0:00.04 75.0%  0+0k 0+0io 0pf+0w
> >>  >   lapw1  -up         (17:04:04) 5.702u 1.024s 0:06.73 99.8%  0+0k 0+0io 0pf+0w
> >>  >   lapw1  -dn         (17:04:11) 5.725u 0.987s 0:06.71 99.8%  0+0k 0+0io 0pf+0w
> >>  >   lapwso -up -orb    (17:04:18) 2.542u 0.182s 0:02.72 100.0% 0+0k 0+0io 0pf+0w
> >>  >   lapw2 -c -up -so   (17:04:21) 0.010u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
> >> error: command   /home/l_iglesias/WIEN2k/lapw2c uplapw2.def   failed
> >>
> >>  >   stop error
> >>
> >>
> >> The comment in uplapw2.error file is just "Error in LAPW2".
> >>
> >>
> >> I had previously performed a spin orbit calculation, with the direction of M set also as 1. 1. 1., and it
> >> reached convergence without problems.
> >> And also in my case, calculations along 0. 0. 1. and 1. 1. 0 run perfectly.
> >>
> >> Any ideas?
> >>
> >> Roberto
> >>
> >> --
> >> ------------------------------------------
> >> Roberto Iglesias
> >> High Temperature Materials Project
> >> Laboratory for Materials Behaviour
> >> Nuclear Energy and Safety Department
> >> OHLD/013
> >> PAUL SCHERRER INSTITUT
> >> CH-5232 Villigen PSI
> >> phone: +41 (0)56 310 54 81
> >> fax:   +41 (0)56 310 35 65
> >> e-mail: roberto.iglesias at psi.ch
> >> Internet: www.psi.ch
> >> -----------------------------------------
> >>
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> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >
> >
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu