[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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