[Wien] Strange density plotting

[Caroline Röhr]

dear Guan Pengfei

in the second line of your struct-file you have P63/mmc No. 194
for the space group. it should be P63mc for wurtzite-structure
type. nevertheless, the atoms generated are those of space
group P63mc. may be this inconsistence in the struct-file
will cause some strange results?

**************** struct-file ****************************
ScN-1.633
H   LATTICE,NONEQUIV.ATOMS:  2 194 P63/mmc       <== 
             RELA
  6.531200  6.531200 10.665450 90.000000 90.000000120.000000
ATOM  -1: X=0.33333333 Y=0.66666666 Z=0.50000000
          MULT= 2          ISPLIT= 4
      -1: X=0.66666667 Y=0.33333334 Z=0.00000000
N          NPT=  781  R0=.000100000 RMT=   1.80000   Z:   7.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33333333 Y=0.66666666 Z=0.88150000
          MULT= 2          ISPLIT= 4                        <== only for P63mc
      -2: X=0.66666667 Y=0.33333334 Z=0.38150000
Sc         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  21.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS     <=== only in P63mc
-1 1 0 0.0000000
-1 0 0 0.0000000
**************************************************************

caroline