[Wien] elastic constant

[LinYan Li]

Dear Stefaan,
     I want to calculate the elastic constants of flurite CaF2, but I meet the following errors:
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INITIALIZATION for RHOMBOHEDRAL CALCULATIONS
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next is setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction 
compared to almost touching spheres.
Typically, for a single calculation just hit enter, for force minimization
use 1-5; for volume effects you may need even larger reductions.
 
Enter reduction in %

  please specify nn-bondlength factor: (usually=2)
 DSTMAX:   20.0000000000000     
forrtl: severe (64): input conversion error, unit 20, file /home/lly/work/wien2k_work/CaF2/elast/rhomb/rhomb.struct
Image              PC                Routine            Line        Source             
nn                 000000000045891F  Unknown               Unknown  Unknown
nn                 0000000000456F4A  Unknown               Unknown  Unknown
nn                 000000000044BC1E  Unknown               Unknown  Unknown
nn                 000000000042A99E  Unknown               Unknown  Unknown
nn                 000000000042A5FF  Unknown               Unknown  Unknown
nn                 00000000004190D1  Unknown               Unknown  Unknown
nn                 000000000041797E  Unknown               Unknown  Unknown
nn                 0000000000404E99  Unknown               Unknown  Unknown
nn                 0000000000402EAA  Unknown               Unknown  Unknown
libc.so.6          0000003C2361C4BB  Unknown               Unknown  Unknown
nn                 0000000000402DEA  Unknown               Unknown  Unknown
0.000u 0.001s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
error: command   /home/public/wien2k_06/nn nn.def   failed
atom  Z   RMT-max   RMT 
Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
r
Automatic determination of RMTs. Please specify the desired RMT reduction 
compared to almost touching spheres.
Typically, for a single calculation just hit enter, for force minimization
use 1-5; for volume effects you may need even larger reductions.
 
Enter reduction in %


the rhomb.templ structure is:

CaF2
R   LATTICE,NONEQUIV.ATOMS:  2
MODE OF CALC=RELA unit=ang
  7.295863  7.295863 17.960498 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ca         NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 20.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
ATOM   2:X= 0.75000000 Y=0.75000000 Z=0.75000000
F          NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  9.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0 SYMMETRY OPERATIONS:

"LOCAL ROT MATRIX" has only two lines and in the tetra.templ file there is the same case.

the init.struct is:
CaF2
F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
MODE OF CALC=RELA unit=ang
 10.317909 10.317909 10.317909 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ca         NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 20.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
ATOM   2:X= 0.75000000 Y=0.75000000 Z=0.75000000
F          NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  9.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0     NUMBER OF SYMMETRY OPERATIONS



can you help me? 
thank you very much!

yours,
Linyan Li