[xcrysden] wien_kpath help

[Zsolt Rak]

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Hi Tone,

Thanks for your prompt answer. Attached is the structure file of GaTe - 
monoclinic, B2/m.
This strange problem only appears when I choose k-point which have 
reciprocal coordinates different than 0.0 or plus/minus 0.5.  For 
example, if I chose a k-point with coordinates (-0.42251    0.62660   
-0.42251), the problem appears.

Thanks,
Zsolt


Tone Kokalj wrote:

>On Wed, 2006-11-22 at 08:21 -0500, Zsolt Rak wrote:
>  
>
>>Dear all,
>>
>>I am a wien2k user, and I have problems with the selection of  the 
>>k-path in a monoclinic lattice. After the selection of the kpoints along 
>>high symmetry lines, the /case.klist /file produced by xcrysden looks 
>>like the following.
>>
>>Z        ********************  2.0-8.00 8.00    k-list generated by 
>>XCrySDen
>>         ********************  2.0
>>         ********************  2.0
>>    
>>
>
>Ups; looks weird. Please send me you struct file, so that I can check
>what is going on ...
>
>Regards, Tone
>
>_______________________________________________
>XCrySDen mailing list
>XCrySDen@democritos.it
>http://www.democritos.it/mailman/listinfo/xcrysden
>
>  
>


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 filename="GaTe.struct"

GaTe                                                        
CXZ LATTICE,NONEQUIV.ATOMS:  612_B2/m                       
MODE OF CALC=RELA unit=ang 
 32.888807 19.758984  7.704416 90.000000 90.000000104.440000
ATOM  -1: X=0.86261000 Y=0.08090000 Z=0.00000000
          MULT= 2          ISPLIT= 8
ATOM  -1:X= 0.13739000 Y=0.91910000 Z=0.00000000
Ga1        NPT=  781  R0=0.00010000 RMT=    2.2800   Z: 31.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.75885000 Y=0.19940000 Z=0.00000000
          MULT= 2          ISPLIT= 8
ATOM  -2:X= 0.24115000 Y=0.80060000 Z=0.00000000
Ga2        NPT=  781  R0=0.00010000 RMT=    2.2800   Z: 31.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.43676000 Y=0.41730000 Z=0.00000000
          MULT= 2          ISPLIT= 8
ATOM  -3:X= 0.56324000 Y=0.58270000 Z=0.00000000
Ga3        NPT=  781  R0=0.00010000 RMT=    2.2800   Z: 31.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.15828000 Y=0.17774000 Z=0.00000000
          MULT= 2          ISPLIT= 8
ATOM  -4:X= 0.84172000 Y=0.82226000 Z=0.00000000
Te1        NPT=  781  R0=0.00010000 RMT=    2.4800   Z: 52.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.45971000 Y=0.17264000 Z=0.00000000
          MULT= 2          ISPLIT= 8
ATOM  -5:X= 0.54029000 Y=0.82736000 Z=0.00000000
Te2        NPT=  781  R0=0.00010000 RMT=    2.4800   Z: 52.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.15659000 Y=0.55126000 Z=0.00000000
          MULT= 2          ISPLIT= 8
ATOM  -6:X= 0.84341000 Y=0.44874000 Z=0.00000000
Te3        NPT=  781  R0=0.00010000 RMT=    2.4800   Z: 52.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   0      NUMBER OF SYMMETRY OPERATIONS

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