[Wien] Fe(111) surface - LAPW0 error
Torsten Andersen
thor at physik.uni-kl.de
Tue Sep 7 11:01:27 CEST 2004
Dear Yiyang,
well, the "segmentation error" tells almost everything...
what are your shell limits?
in csh-like environments: limit
in sh-like environments: ulimit -a
you need to set memory and stack to unlimited. If it still does not
help, you should probably add memory or swap space.
Best regards,
Torsten Andersen.
Sun Yiyang wrote:
> Dear Torsten,
>
> Thank you for the diagnosis.
> You're right. I missed the information in the .dayfile. It reports a "segmentation error" and that's all.
> No error message is output on the screen. I changed the compiling option by using -O0 and
> recompiled lapw0. But it doesn't help. I still got the same problem.
>
> sgroup didn't complain anything. As for the .output0 file, I'm not sure it's ok or not.
> (This is actually the first time I run WIEN2k on a system other than the tutorial. I'm trying to
> make comparison with the results from a pseudopotential calculation which I'm more familiar with.)
> I wonder if other people can't see my attachment either. I attach them again in txt format below.
>
> --
> Yiyang
>
> #Fe111.struct - top
> Fe(111)
> H LATTICE,NONEQUIV.ATOMS: 7
> MODE OF CALC=RELA unit=bohr
> 7.544264 7.544264 38.499159 90.000000 90.000000120.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.26000000
> MULT= 2 ISPLIT= 4
> -1: X=0.00000000 Y=0.00000000 Z=0.74000000
> Fe1 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.66666667 Y=0.33333333 Z=0.30000000
> MULT= 2 ISPLIT= 4
> -2: X=0.33333333 Y=0.66666667 Z=0.70000000
> Fe2 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.33333333 Y=0.66666667 Z=0.34000000
> MULT= 2 ISPLIT= 4
> -3: X=0.66666667 Y=0.33333333 Z=0.66000000
> Fe3 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.00000000 Y=0.00000000 Z=0.38000000
> MULT= 2 ISPLIT= 4
> -4: X=0.00000000 Y=0.00000000 Z=0.62000000
> Fe4 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.66666667 Y=0.33333333 Z=0.42000000
> MULT= 2 ISPLIT= 4
> -5: X=0.33333333 Y=0.66666667 Z=0.58000000
> Fe5 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.33333333 Y=0.66666667 Z=0.46000000
> MULT= 2 ISPLIT= 4
> -6: X=0.66666667 Y=0.33333333 Z=0.54000000
> Fe6 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 4
> Fe7 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 12 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.0000000
> -1 1 0 0.0000000
> 0 0-1 0.0000000
> 1
> -1 1 0 0.0000000
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 2
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 3
> -1 1 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 4
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 5
> 0 1 0 0.0000000
> -1 1 0 0.0000000
> 0 0-1 0.0000000
> 6
> 0-1 0 0.0000000
> 1-1 0 0.0000000
> 0 0 1 0.0000000
> 7
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 8
> 1-1 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 9
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 10
> 1-1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 11
> 1 0 0 0.0000000
> 1-1 0 0.0000000
> 0 0 1 0.0000000
> 12
> #Fe111.struct - bottom
>
> #Fe111.in1
> WFFIL (WFPRI, SUPWF)
> 9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> 0.35 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 0.30 0.000 CONT 0
> 0 -6.50 0.005 STOP 0
> 1 0.50 0.000 CONT 0
> 1 -3.97 0.005 STOP 0
> 2 0.52 0.000 CONT 0
> 2 1.50 0.000 CONT 0
> 0.35 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 0.30 0.000 CONT 0
> 0 -6.50 0.005 STOP 0
> 1 0.50 0.000 CONT 0
> 1 -3.97 0.005 STOP 0
> 2 0.52 0.000 CONT 0
> 2 1.50 0.000 CONT 0
> 0.35 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 0.30 0.000 CONT 0
> 0 -6.50 0.005 STOP 0
> 1 0.50 0.000 CONT 0
> 1 -3.97 0.005 STOP 0
> 2 0.52 0.000 CONT 0
> 2 1.50 0.000 CONT 0
> 0.35 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 0.30 0.000 CONT 0
> 0 -6.50 0.005 STOP 0
> 1 0.50 0.000 CONT 0
> 1 -3.97 0.005 STOP 0
> 2 0.52 0.000 CONT 0
> 2 1.50 0.000 CONT 0
> 0.35 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 0.30 0.000 CONT 0
> 0 -6.50 0.005 STOP 0
> 1 0.50 0.000 CONT 0
> 1 -3.97 0.005 STOP 0
> 2 0.52 0.000 CONT 0
> 2 1.50 0.000 CONT 0
> 0.35 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 0.30 0.000 CONT 0
> 0 -6.50 0.005 STOP 0
> 1 0.50 0.000 CONT 0
> 1 -3.97 0.005 STOP 0
> 2 0.52 0.000 CONT 0
> 2 1.50 0.000 CONT 0
> 0.35 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 0.30 0.000 CONT 0
> 0 -6.50 0.005 STOP 0
> 1 0.50 0.000 CONT 0
> 1 -3.97 0.005 STOP 0
> 2 0.52 0.000 CONT 0
> 2 1.50 0.000 CONT 0
> K-VECTORS FROM UNIT:4 -8.0 2.5 emin/emax window
> #Fe111.in1
>
> -----Original Message-----
> From: wien-admin at zeus.theochem.tuwien.ac.at on behalf of Torsten Andersen
> Sent: Tue 9/7/2004 2:27 PM
> To: wien at zeus.theochem.tuwien.ac.at
> Cc:
> Subject: Re: [Wien] Fe(111) surface - LAPW0 error
>
>
>
> Dear Mr. Sun,
>
> you should probably use a smaller mixing factor (0.01-0.05), but since
> it stops already in the first lapw0 this can not be the problem (yet).
>
> Sorry, but I didn't see any attachment... but here are a few suggestions:
>
> Is there any information in case.dayfile?
> How much of the expected output in case.output0 is present?
> Any information on the screen when it terminates?
> Does it work if you compile with -O0?
> Does sgroup complain about something/anything?
>
> Best regards,
> Torsten Andersen.
>
> Sun Yiyang wrote:
> > Dear WIEN2k users,
> >
> > I'm trying to do a surface calculation on Fe(111) surface.
> > I followed the introduction by S.Cottenier to set up
> > the linearization energies (see attached .in1).
> > I used a 13-layer slab and a vacuum region equivalent
> > to 13 bulk interlayer spacings (see attached .struct).
> > The lattice constant I got is 5.3346 a.u.
> > Running init_lapw is ok, where I used -7.0 Ry for the
> > separation energy. Mixing factor is changed to 0.10.
> > I used 200 k-points (10x10x1). Calculation is spin-polarized.
> > But when I runsp_lapw. It stops at the first LAPW0
> > with an error line in LAPW0.error
> > "Error in LAPW0". No other error message.
> > Can anybody give some idea on this? Many thanks!
> >
> > Yiyang
> >
>
> --
> Dr. Torsten Andersen TA-web: http://deep.at/myspace/
> AG Hübner, Department of Physics, Kaiserslautern University
> http://cmt.physik.uni-kl.de http://www.physik.uni-kl.de/
>
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> Wien at zeus.theochem.tuwien.ac.at
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>
>
--
Dr. Torsten Andersen TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de http://www.physik.uni-kl.de/
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