[Wien] I have probleme with hydrogen

[Peter Blaha]

In metallic hydrides H is negatively charged and a quite
"big" ion. Thus such small Me-H distances cannot be 
correct.

Use a meaningfull structure. (spacegroup, proper lattice parameter
Ang/bohr !!), positions of H,...



> Dear users,
> I am a biginner in WIEN2k_01 code i try to use it in
> my work about storage of hydrogene. I have do the
> quick start exemple (TiC) and its OK, then a bigun to
> study ZrNi and its ok also. But when I do the
> calculation of ZrNiH it 's not ok.
> Well i have used the Orthorbic structur for ZrNiH (see
> the case .struc below), the NN distance is 1.44 so i
> have not a greatt choise for Rmt so at first I try for
> Zr 0.9 and for H 0.54 but I have the famous warning:
> 0.506328 core electrons leak out of MT-sphere and also
> the warning for good atomic total energies ..etc. of
> corse i change the Ecore (between -6.0 ~-10.0) but
> nothing.
> I  try againe to minimise the leak out electron and
> the best cobinaison of RMT (Zr H )is 
> 1.19 and 0.25 with  warning: 6.58721307987755E-002
> core electrons leak out of MT-sphere!!!! and a warning
> of H atom good atomic total energies you should
> probably change the radial mesh etc... i have continue
> the Initialisation calculation and I have change the
> Rmt*Kmax to 3.0 and Gmax to 20 (what was suggegested
> in mailliste) but i have got Gmin gt Gmax, so i have
> changed Rmt*Kmax to 2.  it seems ok(Gmax£ gt Gmin).
> When I run the SCF excuting: run_lapw -cc 0.0001
> LAPW0 END
> SELECT -Error
> the error in Lapw1.error is :
>  'SELECT' – no energy limite found for L=0
> 'SELECT' – E-bottom -5.96500 E-top -200.0000
> I try all the advices found in the mailist,I have
> searched the archives  but I couldn't solve my problem
> that way.
> thank you 
> ZrNiH                                                 
>                         
> CXY LATTICE,NONEQUIV. ATOMS: 3                      
> 63 Cmcm                   
> MODE OF CALC=RELA                                     
>                         
>   6.198304 18.972858  8.012442 90.000000 90.000000
> 90.000000                   
> ATOM= -1: X=0.00000000 Y=0.13900000 Z=0.25000000
>           MULT= 2          ISPLIT= 8
>       -1: X=0.00000000 Y=0.86100000 Z=0.75000000
> Zr         NPT=  781  R0=0.00001000 RMT=    1.1900  
> Z: 40.0                   
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
> ATOM= -2: X=0.00000000 Y=0.41800000 Z=0.25000000
>           MULT= 2          ISPLIT= 8
>       -2: X=0.00000000 Y=0.58200000 Z=0.75000000
> Ni         NPT=  781  R0=0.00001000 RMT=    2.5000  
> Z: 28.0                   
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
> ATOM= -3: X=0.00000000 Y=0.21500000 Z=0.25000000
>           MULT= 2          ISPLIT= 8
>       -3: X=0.00000000 Y=0.78500000 Z=0.75000000
> H          NPT=  781  R0=0.00010000 RMT=    0.2500  
> Z:  1.0                   
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
>    8      NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0-1 0.0000000
>        1
> -1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        2
>  1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0-1 0.0000000
>        3
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        4
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0 1 0.5000000
>        5
> -1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0-1 0.5000000
>        6
>  1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0 1 0.5000000
>        7
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0-1 0.5000000
>        8
> 
> 
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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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