[Wien] Error in Parallel LAPW1 with Fe2O3

[Ghosh SUDDHASATTWA]

Have you used the -in1ef switch during the scf run? 

Please check the RMT

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Xiao Ting
Sent: Sunday, May 15, 2011 7:00 PM
To: wien at zeus.theochem.tuwien.ac.at
Cc: pblaha at theochem.tuwien.ac.at
Subject: [Wien] Error in Parallel LAPW1 with Fe2O3

 


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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