[Wien] cif2struct creates an empty file

Jonas Baltrusaitis jasius_1 at yahoo.com
Thu Sep 3 03:57:29 CEST 2009


Well, I can;t seem to get over that 

Number of symmetry operations: generate.

My structure is P21/n which I specify manually, so it should have 4 operations of symmetry. 

What I end up is:
mcg732                                                      
P   LATTICE,NONEQUIV.ATOMS: 3814_P21/n                      
MODE OF CALC=RELA unit=bohr
 16.249944 22.355460 31.534238 90.000000 99.119000 90.000000
ATOM  -1: X=0.75400000 Y=0.54100000 Z=0.08680000
          MULT= 4          ISPLIT= 8
ATOM  -1:X= 0.24600000 Y=0.45900000 Z=0.91320000
ATOM  -1:X= 0.74600000 Y=0.04100000 Z=0.41320000
ATOM  -1:X= 0.25400000 Y=0.95900000 Z=0.58680000
H          NPT=  781  R0=0.00010000 RMT=    0.5200   Z:  1.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.43400000 Y=0.27300000 Z=0.17610000
......................
  0      NUMBER OF SYMMETRY OPERATIONS

So still 0 symmetry operations and I can;t figure out why.

In addition, my .struct file was generated whereas .inst file was not. This time compilation proceeded without any errors.
Again, I have all sorts of files in my folder:
:log
mcg732.outputcif2struct
mcg732.struct
mcg732.struct_ii
nn.def
setrmt.nnshells
setrmt.outputnn
setrmt.struct
setrmt.struct_nn
setrmt.struct_setrmt

are these files normal or a part of failed coversion?

thanks

Jonas


      


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