[Wien] Problem with Zr2Ni7 NN.

[Rocquefelte]

Dear Sanjeev,

Your structure file is not correct. Check carefully the WIEN2k setting 
for monoclinic space groups.
The CXY centering is only for orthorhombic space groups (see table 4.4 
in userguide).
Here if you have a monoclinic space group with a "C" centering. Thus, 
you should convert the structure in a "B" centering setting.
The atomic distances will be then adequate ...

Regards

Xavier


Le 16/10/2012 06:24, Sanjeev K. Srivastava a écrit :
> Dear WIEN2k users
>
> I am working out the monoclinic Zr2Ni7 structure:
>
> ##########################################################################################################
> Zr2Ni7_1
> CXZ LATTICE,NONEQUIV.ATOMS:  6
> MODE OF CALC=RELA unit=ang
>   23.041440 23.836283 15.561901 90.000000 90.000000158.251797
> ATOM   1: X=0.90180000 Y=0.78850000 Z=0.00000000
>            MULT= 2          ISPLIT= 8
> ATOM   1:X= 0.09820000 Y=0.21150000 Z=0.00000000
> Zr1        NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 40.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.11450000 Y=0.73050000 Z=0.00000000
>            MULT= 2          ISPLIT= 8
> ATOM   2:X= 0.88550000 Y=0.26950000 Z=0.00000000
> Zr2        NPT=  781  R0=0.00050000 RMT=    2.5000   Z: 40.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   3: X=0.48990000 Y=0.74390000 Z=0.00000000
>            MULT= 2          ISPLIT= 8
> ATOM   3:X= 0.51010000 Y=0.25610000 Z=0.00000000
> Ni1        NPT=  781  R0=0.00050000 RMT=    2.0000   Z: 28.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   4: X=0.86870000 Y=0.79250000 Z=0.33750000
>            MULT= 4          ISPLIT= 8
> ATOM   4:X= 0.13130000 Y=0.20750000 Z=0.33750000
> ATOM   4:X= 0.13130000 Y=0.20750000 Z=0.66250000
> ATOM   4:X= 0.86870000 Y=0.79250000 Z=0.66250000
> Ni2        NPT=  781  R0=0.00050000 RMT=    2.0000   Z: 28.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   5: X=0.12340000 Y=0.70260000 Z=0.33210000
>            MULT= 4          ISPLIT= 8
> ATOM   5:X= 0.87660000 Y=0.29740000 Z=0.33210000
> ATOM   5:X= 0.87660000 Y=0.29740000 Z=0.66790000
> ATOM   5:X= 0.12340000 Y=0.70260000 Z=0.66790000
> Ni3        NPT=  781  R0=0.00050000 RMT=    2.0000   Z: 28.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   6: X=0.74740000 Y=0.49670000 Z=0.25360000
>            MULT= 4          ISPLIT= 8
> ATOM   6:X= 0.25260000 Y=0.50330000 Z=0.25360000
> ATOM   6:X= 0.25260000 Y=0.50330000 Z=0.74640000
> ATOM   6:X= 0.74740000 Y=0.49670000 Z=0.74640000
> Ni4        NPT=  781  R0=0.00050000 RMT=    2.0000   Z: 28.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>     4      NUMBER OF SYMMETRY OPERATIONS
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>         1
> -1 0 0 0.00000000
>   0-1 0 0.00000000
>   0 0 1 0.00000000
>         2
> -1 0 0 0.00000000
>   0-1 0 0.00000000
>   0 0-1 0.00000000
>         3
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0-1 0.00000000
>         4
> ######################################################################################################
>
> Here, I have forcibly taken RMT for Ni atoms as 2 otherwise, if I ask it to do automatically, it takes something like 0.06, which is unrealistic and initialization fails. But with RMT = 2 for Ni atoms, I get the following error in NN:
>
> -------------------------------------------------------------------------------------------------------------------
>
>   please specify nn-bondlength factor: (usually=2)
>   DSTMAX:   20.0000000000000
>   NAMED ATOM: Zr1       Z changed to IATNR+999 to determine equivalency
>   NAMED ATOM: Zr2       Z changed to IATNR+999 to determine equivalency
>   NAMED ATOM: Ni1       Z changed to IATNR+999 to determine equivalency
>   NAMED ATOM: Ni2       Z changed to IATNR+999 to determine equivalency
>   NAMED ATOM: Ni3       Z changed to IATNR+999 to determine equivalency
>   NAMED ATOM: Ni4       Z changed to IATNR+999 to determine equivalency
>   gamma not equal 90
>
>      ATOM  1  Zr1        ATOM  5  Ni3
>   RMT(  1)=2.50000 AND RMT(  5)=2.00000
>   SUMS TO 4.50000  LT.  NN-DIST= 5.20915
>
>      ATOM  2  Zr2        ATOM  4  Ni2
>   RMT(  2)=2.50000 AND RMT(  4)=2.00000
>   SUMS TO 4.50000  LT.  NN-DIST= 5.09491
>
>      ATOM  3  Ni1        ATOM  6  Ni4
>   RMT(  3)=2.00000 AND RMT(  6)=2.00000
>   SUMS TO 4.00000  LT.  NN-DIST= 4.41394
>
>      ATOM  4  Ni2        ATOM  5  Ni3
>   RMT(  4)=2.00000 AND RMT(  5)=2.00000
>   SUMS TO 4.00000  LT.  NN-DIST= 4.58306
>
>      ATOM  5  Ni3        ATOM  4  Ni2
>   RMT(  5)=2.00000 AND RMT(  4)=2.00000
>   SUMS TO 4.00000  LT.  NN-DIST= 4.58306
>
>     ERROR !!!!!!!!!!!!!!!
>   RMT(  6)=2.00000 AND RMT(  6)=2.00000
>   SUMS TO 4.00000 GT NNN-DIST= 0.12901
> NN ENDS
> 0.030u 0.019s 0:00.09 44.4%	0+0k 16+416io 0pf+0w
>
> -------------------------------------------------------------------------------------------------------
>
> Please see the lines following ERROR !!!!!!!!!!!!!!.
>
> Please advise me on what could be wrong and what could be the solution.
>
> Best regards
>
> Sanjeev
>