[Wien] elastic constant

[Peter Blaha]

I cannot verify these problems.
Starting with your init-struct file, I get proper rhomb.struct and no errors.

LinYan Li schrieb:
> Dear Stefaan,
>      I want to calculate the elastic constants of flurite CaF2, but I meet the following errors:
> ********************************************
> ********************************************
> INITIALIZATION for RHOMBOHEDRAL CALCULATIONS
> ********************************************
> ********************************************
> 
> next is setrmt
> Automatic determination of RMTs. Please specify the desired RMT reduction 
> compared to almost touching spheres.
> Typically, for a single calculation just hit enter, for force minimization
> use 1-5; for volume effects you may need even larger reductions.
>  
> Enter reduction in %
> 
>   please specify nn-bondlength factor: (usually=2)
>  DSTMAX:   20.0000000000000     
> forrtl: severe (64): input conversion error, unit 20, file /home/lly/work/wien2k_work/CaF2/elast/rhomb/rhomb.struct
> Image              PC                Routine            Line        Source             
> nn                 000000000045891F  Unknown               Unknown  Unknown
> nn                 0000000000456F4A  Unknown               Unknown  Unknown
> nn                 000000000044BC1E  Unknown               Unknown  Unknown
> nn                 000000000042A99E  Unknown               Unknown  Unknown
> nn                 000000000042A5FF  Unknown               Unknown  Unknown
> nn                 00000000004190D1  Unknown               Unknown  Unknown
> nn                 000000000041797E  Unknown               Unknown  Unknown
> nn                 0000000000404E99  Unknown               Unknown  Unknown
> nn                 0000000000402EAA  Unknown               Unknown  Unknown
> libc.so.6          0000003C2361C4BB  Unknown               Unknown  Unknown
> nn                 0000000000402DEA  Unknown               Unknown  Unknown
> 0.000u 0.001s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
> error: command   /home/public/wien2k_06/nn nn.def   failed
> atom  Z   RMT-max   RMT 
> Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
> r
> Automatic determination of RMTs. Please specify the desired RMT reduction 
> compared to almost touching spheres.
> Typically, for a single calculation just hit enter, for force minimization
> use 1-5; for volume effects you may need even larger reductions.
>  
> Enter reduction in %
> 
> 
> the rhomb.templ structure is:
> 
> CaF2
> R   LATTICE,NONEQUIV.ATOMS:  2
> MODE OF CALC=RELA unit=ang
>   7.295863  7.295863 17.960498 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 8
> Ca         NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 20.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.25000000 Y=0.25000000 Z=0.25000000
>           MULT= 2          ISPLIT= 8
> ATOM   2:X= 0.75000000 Y=0.75000000 Z=0.75000000
> F          NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  9.0
> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>                      0.0000000 0.0000000 0.0000000
>    0 SYMMETRY OPERATIONS:
> 
> "LOCAL ROT MATRIX" has only two lines and in the tetra.templ file there is the same case.
> 
> the init.struct is:
> CaF2
> F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
> MODE OF CALC=RELA unit=ang
>  10.317909 10.317909 10.317909 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 8
> Ca         NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 20.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.25000000 Y=0.25000000 Z=0.25000000
>           MULT= 2          ISPLIT= 8
> ATOM   2:X= 0.75000000 Y=0.75000000 Z=0.75000000
> F          NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  9.0
> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>                      0.0000000 0.0000000 0.0000000
>                      0.0000000 0.0000000 0.0000000
>    0     NUMBER OF SYMMETRY OPERATIONS
> 
> 
> 
> can you help me? 
> thank you very much!
> 
> yours,
> Linyan Li
> 
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> Wien at zeus.theochem.tuwien.ac.at
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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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