[Wien] program stops after few scf cycles

AJAY SINGH VERMA ajay_phy at hotmail.com
Mon May 7 13:21:00 CEST 2012


respected users, 
the scf cycle terminates itself after 5th iteration leaving LAPW2 file error 
below is my .struct file..Plz help.
thanks
A.S.Verma



B   LATTICE,NONEQUIV.ATOMS:  3 122 I-42d                                       
MODE OF CALC=RELA                                                              
 10.754000 10.754000 21.413000 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=-2
      -1: X=0.50000000 Y=0.00000000 Z=0.75000000
Sb1        NPT=  781  R0=0.00001000 RMT=   2.47000   Z:51.00                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.75000000
As1        NPT=  781  R0=0.00005000 RMT=   2.22000   Z:33.00                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.22620000 Y=0.25000000 Z=0.62500000
          MULT= 4          ISPLIT= 8
      -3: X=0.77380000 Y=0.75000000 Z=0.62500000
      -3: X=0.25000000 Y=0.77380000 Z=0.37500000
      -3: X=0.75000000 Y=0.22620000 Z=0.37500000
Ga1        NPT=  781  R0=0.00005000 RMT=   2.00000   Z:31.00                   
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       3
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       4
-1 0 0 0.50000000
 0 1 0 0.00000000
 0 0-1 0.75000000
       5
 1 0 0 0.50000000
 0-1 0 0.00000000
 0 0-1 0.75000000
       6
 0-1 0 0.50000000
-1 0 0 0.00000000
 0 0 1 0.75000000
       7
 0 1 0 0.50000000
 1 0 0 0.00000000
 0 0 1 0.75000000
       8
 		 	   		  
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