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respected users, <br>the scf cycle terminates itself after 5th iteration leaving LAPW2 file error <br>below is my .struct file..Plz help.<br>thanks<br>A.S.Verma<br><br><br><br>B LATTICE,NONEQUIV.ATOMS: 3 122 I-42d <br>MODE OF CALC=RELA <br> 10.754000 10.754000 21.413000 90.000000 90.000000 90.000000 <br>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 2 ISPLIT=-2<br> -1: X=0.50000000 Y=0.00000000 Z=0.75000000<br>Sb1 NPT= 781 R0=0.00001000 RMT= 2.47000 Z:51.00 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000<br> MULT= 2 ISPLIT=-2<br> -2: X=0.00000000 Y=0.50000000 Z=0.75000000<br>As1 NPT= 781 R0=0.00005000 RMT= 2.22000 Z:33.00 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -3: X=0.22620000 Y=0.25000000 Z=0.62500000<br> MULT= 4 ISPLIT= 8<br> -3: X=0.77380000 Y=0.75000000 Z=0.62500000<br> -3: X=0.25000000 Y=0.77380000 Z=0.37500000<br> -3: X=0.75000000 Y=0.22620000 Z=0.37500000<br>Ga1 NPT= 781 R0=0.00005000 RMT= 2.00000 Z:31.00 <br>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br> 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 8 NUMBER OF SYMMETRY OPERATIONS<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 1<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 2<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 3<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 4<br>-1 0 0 0.50000000<br> 0 1 0 0.00000000<br> 0 0-1 0.75000000<br> 5<br> 1 0 0 0.50000000<br> 0-1 0 0.00000000<br> 0 0-1 0.75000000<br> 6<br> 0-1 0 0.50000000<br>-1 0 0 0.00000000<br> 0 0 1 0.75000000<br> 7<br> 0 1 0 0.50000000<br> 1 0 0 0.00000000<br> 0 0 1 0.75000000<br> 8<br> </div></body>
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