[Wien] Fe(111) surface - LAPW0 error
Sun Yiyang
scip0105 at nus.edu.sg
Tue Sep 7 09:51:01 CEST 2004
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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