[Wien] I have probleme with hydrogen

[youcef bouhadda]

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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