[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1

[Stefaan Cottenier]

Below is the case.struct which you need. With RMT=2.5 for all atoms, and 
only 1/3 of the atoms in your original file. Compare with yours, and 
ponder the differences...

Stefaan



Bi2Se3
R   LATTICE,NONEQUIV.ATOMS:  3 166 R-3m
MODE OF CALC=RELA unit=bohr
   7.829135  7.829135 54.114197 90.000000 90.000000120.000000
ATOM   1: X=0.09920000 Y=0.09920000 Z=0.09920000
           MULT= 2          ISPLIT=15
        1: X=0.90080000 Y=0.90080000 Z=0.90080000
Bi1        NPT=  781  R0=.000005000 RMT=   2.50000   Z:  83.
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=0.50000000
           MULT= 1          ISPLIT=15
Se1        NPT=  781  R0=.000050000 RMT=   2.50000   Z:  34.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM   3: X=0.28830000 Y=0.28829998 Z=0.28830000
           MULT= 2          ISPLIT=15
        3: X=0.71170002 Y=0.71170000 Z=0.71170000
Se2        NPT=  781  R0=.000050000 RMT=   2.50000   Z:  34.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
    0      NUMBER OF SYMMETRY OPERATIONS