[Wien] dstart error for a monoclinic lattice (wien2k 9.0 version).

[Peter Blaha]

You cannot make a calculation with RMT=0.06 bohr for Ni ?????

> I am trying to do calculations for monoclinic Zr2Ni7 with the following struct file:
>
>
> CXZ LATTICE,NONEQUIV.ATOMS:  612_B2/m
> MODE OF CALC=RELA unit=ang
>   23.041440  8.877937 15.561901 90.000000 90.000000 95.830000
> ATOM  -1: X=0.61330000 Y=0.21150000 Z=0.00000000
>            MULT= 2          ISPLIT= 8
>        -1: X=0.38670000 Y=0.78850000 Z=0.00000000
> Zr1        NPT=  781  R0=0.00010000 RMT=    2.4300   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=0.88400000 Y=0.26950000 Z=0.00000000
>            MULT= 2          ISPLIT= 8
>        -2: X=0.11600000 Y=0.73050000 Z=0.00000000
> Zr2        NPT=  781  R0=0.00050000 RMT=    2.4300   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=0.24600000 Y=0.25610000 Z=0.00000000
>            MULT= 2          ISPLIT= 8
>        -3: X=0.75400000 Y=0.74390000 Z=0.00000000
> Ni1        NPT=  781  R0=0.00050000 RMT=    0.0600   Z: 28.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000


-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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