[Wien] Error in Parallel LAPW1 with Fe2O3

[Xiao Ting]

I am using the 2008 version of Wien2k. It always have errors when i conduct
the scf calculation of Alpha-Fe2O3.
It always has the error like:

*Error file:*

**  Error in Parallel LAPW1

**  LAPW1 STOPPED at Sat Apr 9 14:23:20 CST 2011

**  check ERROR FILES!

 'SELECT' - no energy limits found for L= 1


 'SELECT' - E-bottom   -4.27000   E-top -200.00000


 'SELECT' - no energy limits found for L= 1


 'SELECT' - E-bottom   -4.27000   E-top -200.00000


 'SELECT' - no energy limits found for L= 1


 'SELECT' - E-bottom   -4.27000   E-top -200.00000
Firstly, I change the RMT,

Fe:1.88 a.u.  O: 1.67 a.u.

And then, it has the error as follows,

*Error File:*

**  Error in Parallel LAPW1

**  LAPW1 STOPPED at Sat Apr 9 14:31:42 CST 2011

**  check ERROR FILES!

 'NN' - overlapping spheres

 'NN' - RMT( 1)=1.67000 AND RMT( 2)=1.88000

 'NN' - SUMS TO 3.55000 GT NNN-DIST= 2.28744

 'NN' - overlapping spheres

 'NN' - RMT( 1)=1.67000 AND RMT( 2)=1.88000

 'NN' - SUMS TO 3.55000 GT NNN-DIST= 2.28744

 'NN' - overlapping spheres

 'NN' - RMT( 1)=1.67000 AND RMT( 2)=1.88000
 'NN' - SUMS TO 3.55000 GT NNN-DIST= 2.28744


The following is the structural data and  input files. Please tell me how to
solve the problem?

*Alpha-Fe2O3*

Lattic spacegroup: R3c

Lattic parameter: a=5.035000090175   b=5.035000090175  c=13.7200001253

alpha=belta=90, gama=120



*Atomic position     *Fe:  x=0.3  y=0 z=0.25       O:   x=0  y=0 z=0.355

*RMT *     Fe: 1.21 a.u.     O:  1.07 a.u.


The input files is listed here:

*a-Fe2O3.in1*

WFFIL        (WFPRI, SUPWF)

  6.50       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT

  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 0   -1.55      0.010 CONT 1

 0    0.30      0.000 CONT 1

 1    0.30      0.000 CONT 1

  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 0    0.30      0.000 CONT 1

 0   -6.50      0.005 STOP 1

 1    0.30      0.000 CONT 1

 1   -3.97      0.005 STOP 1

 2    0.30      0.010 CONT 1

K-VECTORS FROM UNIT:4   -9.8       2.5   154   emin/emax/nband #red


*a-Fe2O3.in2*

TOT             (TOT,FOR,QTL,EFG,FERMI)

      -9.8     264.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0

TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)

  0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 3
-3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5
3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5
-6 5  6 6 -6 6

  0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 3
-3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5
3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5
-6 5  6 6 -6 6

 15.00          GMAX

NOFILE        FILE/NOFILE  write recprlist

*a-Fe2O3.in3*

MSEC1  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)

0.05            mixing FACTOR for BROYD/PRATT scheme

1.00  1.00      PW and CLM-scaling factors

9999  8         idum, HISTORY






Ting Xiao

College of Physical Science and Technology
Huazhong Normal University
Wuhan, P. R. China

E-Mail: tingx at mails.ccnu.edu.cn
Phone:  +86 136-1860-7970
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