[Wien] how to generate valid struct file in atomic energy calculation

[lin zhou]

Thanks. I still use WIEN2k_03 

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:Are you using the most recent WIEN2k version ?

Eventually try reducing the lattice parameters to 25.

> When I calculate the atomic energy with FLAPW, there is error information in Lapw1 as follow:
> 'NN' - overlapping spheres
> 'NN' - RMT( 1)=2.30000 AND RMT( 0)=0.00000 
> 'NN' - SUMS TO 2.30000 GT NNN-DIST= 0.00000 
> I was told that my struct file is invalid. But I don't know how to generate valid struct file in atomic energy calculation. 
> My struct file is:
> 
> Title 
> F LATTICE,NONEQUIV.ATOMS: 1 
> ! MODE OF CALC=RELA unit=bohr 
> 30.000000 30.000000 30.000000 90.000000 90.000000 90.000000 
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 2
> Ni NPT= 781 R0=0.00005000 RMT= 2.3000 Z: 28.0 
> LOCAL ROT MATRIX: 1.00! 00000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 48 NUMBER OF SYMMETRY OPERATIONS 
> 
> 
> How to generate valid struct file in atomic energy calculation? Any comments are welcome. Thanks in advance.
> 
> Best regards 
> 
> 
> 
> 
> ---------------------------------
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P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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