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

[Sanjeev K. Srivastava]

Dear Prof. Blaha

Thanks for identifying the silly mistake!!!

Regards

Sanjeev

----- Original Message -----
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, August 22, 2012 4:30:16 PM
Subject: Re: [Wien] dstart error for a monoclinic lattice (wien2k 9.0	version).

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
--------------------------------------------------------------------------
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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-- 
Dr. Sanjeev Kumar Srivastava
Assistant Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India

Ph.:     0091-3222-283854 (Office)
         0091-3222-283855 (Residence)
Mobile:  0091-9735444091
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