[Wien] spacegroup changed

[Vinayak Mishra]

Dear All,
	I tried to do  the total energy calculation for Pr using the 
WIEN-2k code. For this i took the spacegroup and structure information from the 
website www.webelements.com. I generated the co-ordinates by using 
'spacegroup' program. Finally i constructed following 'Pr.struct' file

Hex Pr
H   LATTICE,NONEQUIV.ATOMS:  1 194 P63/mmc
MODE OF CALC=RELA unit=bohr
  6.942344  6.942344  22.37315 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -1: X=0.00000000 Y=0.00000000 Z=0.50000000
Pr1        NPT=  781  R0=0.00005000 RMT=    3.0000   Z: 59.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1

Now when i run init_lapw the program 'sgroup' changes the spacegroup and 
constructs following  'Pr.struct_sgroup' file

Hex Pr
H   LATTICE,NONEQUIV.ATOMS:  1 191 P6/mmm
MODE OF CALC=RELA unit=bohr
  6.942344  6.942344 11.186575 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Pr1        NPT=  781  R0=0.00005000 RMT=    3.0000   Z: 59.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1

   Now if i use the original 'Pr.struct' file i get error in dstart
but if i use 'Pr.struct_sgroup' i don't get error. I want to know why the 
original struct file gives error when all the parameters are given 
correctly and why the Pr.struct_sgroup does not give error where the space 
group information is not correct for Pr. I'll be thankful for your mail.

Thanks & Regards 
Vinayak Mishra
Institute for Plasma  Research
Bhat (Nr. Indira Bridge) Gandhinagar
Gujarat,     India,     Pin : 382428
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