[Wien] cif2struct creates an empty file

[Jonas Baltrusaitis]

Well, nn.def has following:

66,'setrmt.outputnn','unknown','formatted',0
67,'setrmt.nnshells','unknown','formatted',0
20,'setrmt.struct',  'old',    'formatted',0
21,'setrmt.struct_nn','unknown','formatted',0

Does that mean that the compilation wasn't clean?

But 

grep -i "error" */compile.msg | grep -v arguments |grep -v know

doesn't return any error

thanks

Jonas



Again, 

--- On Wed, 9/2/09, Jonas Baltrusaitis <jasius_1 at yahoo.com> wrote:

> From: Jonas Baltrusaitis <jasius_1 at yahoo.com>
> Subject: Re: [Wien] cif2struct creates an empty file
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Date: Wednesday, September 2, 2009, 6:57 PM
> 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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