<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Respected Prof. Blaha,<br><br>During the supercell calculations, scf stops with an error in lapw1 <br><br> 'SELECT' - no energy limits found for L= 2 <br> 'SELECT' - E-bottom -200.00000 E-top -200.00000 <br><br>The structure file of the considered system is given
as,<br><br>ZnS <br>F LATTICE,NONEQUIV.ATOMS: 5225_Fm-3m <br>MODE OF CALC=RELA
unit=bohr <br> 19.235530 19.235530 19.235530 90.000000 90.000000 90.000000 <br>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 2<br>Zn1 NPT= 781 R0=0.00010000 RMT= 2.4000 Z: 30.0 <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=0.00000000 Y=0.25000000 Z=0.25000000<br> MULT= 6 ISPLIT= 8<br> -2: X=0.75000000 Y=0.00000000 Z=0.25000000<br> -2: X=0.25000000 Y=0.00000000 Z=0.25000000<br> -2: X=0.00000000 Y=0.75000000 Z=0.25000000<br> -2: X=0.25000000 Y=0.75000000 Z=0.00000000<br> -2: X=0.25000000 Y=0.25000000
Z=0.00000000<br>Zn2 NPT= 781 R0=0.00010000 RMT= 2.4000 Z: 30.0 <br>LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000<br> -0.7071068 0.0000000 0.7071068<br> 0.7071068 0.0000000 0.7071068<br>ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000<br> MULT= 2 ISPLIT= 2<br> 3: X=0.75000000 Y=0.75000000 Z=0.75000000<br>S 3 NPT=
781 R0=0.00010000 RMT= 2.2000 Z: 16.0 <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 -4: X=0.25000000 Y=0.00000000 Z=0.00000000<br> MULT= 6 ISPLIT=-2<br> -4: X=0.75000000 Y=0.00000000 Z=0.00000000<br> -4: X=0.00000000 Y=0.25000000 Z=0.00000000<br> -4: X=0.00000000 Y=0.75000000
Z=0.00000000<br> -4: X=0.00000000 Y=0.00000000 Z=0.25000000<br> -4: X=0.00000000 Y=0.00000000 Z=0.75000000<br>S 4 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 16.0 <br>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br> 0.0000000 1.0000000 0.0000000<br> -1.0000000 0.0000000 0.0000000<br>ATOM -5: X=0.75000000 Y=0.00000000 Z=0.00000000<br> MULT= 6
ISPLIT=-2<br> -5: X=0.25000000 Y=0.00000000 Z=0.00000000<br> -5: X=0.00000000 Y=0.75000000 Z=0.00000000<br> -5: X=0.00000000 Y=0.25000000 Z=0.00000000<br> -5: X=0.00000000 Y=0.00000000 Z=0.75000000<br> -5: X=0.00000000 Y=0.00000000 Z=0.25000000<br>Se5 NPT= 781 R0=0.00010000 RMT= 2.2500 Z: 34.0 <br>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br> 0.0000000 1.0000000
0.0000000<br> -1.0000000 0.0000000 0.0000000<br> 48 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 0-1 0.00000000<br> 0-1 0 0.00000000<br> 2<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 3<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br> 4<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 5<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 6<br> 0 1 0
0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 7<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 8<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 9<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 10<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 11<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 12<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 13<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 14<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 0-1 0
0.00000000<br> 15<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 16<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 17<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 18<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br> 19<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br> 20<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 21<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 22<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 23<br> 0 0-1
0.00000000<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 24<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 25<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 26<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 27<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 28<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br> 29<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br> 30<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 31<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1
0.00000000<br> 32<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 33<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 34<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 35<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 36<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 37<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 38<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 39<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 40<br> 0 0-1
0.00000000<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 41<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 42<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 43<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 44<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 45<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 46<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 47<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 48<br><br><div><br>Please suggest me how to rectify the problem,<br><br>with many
thanks and kind regards,<br> </div><em><font face="arial"><font color="#00bf60">Pooja Rana</font> <br></font></em><em><font face="arial"><font color="#ff0000"></font><font color="#82393c"><br></font></font></em><div><br></div>
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